USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 1 ILE N :NH3+ 134:sc=-0.00698 (180deg=-0.206) USER MOD Single : A 2 SER OG : rot 180:sc= -0.381 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -2.9! X(o=-2.9!,f=-2.4) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -1.592 1.538 -0.046 1.00 0.00 N ATOM 2 CA ILE A 1 -0.341 2.275 -0.172 1.00 0.00 C ATOM 3 C ILE A 1 0.682 1.488 -0.984 1.00 0.00 C ATOM 4 O ILE A 1 0.840 0.281 -0.801 1.00 0.00 O ATOM 5 CB ILE A 1 0.260 2.604 1.208 1.00 0.00 C ATOM 6 CG1 ILE A 1 1.480 3.515 1.053 1.00 0.00 C ATOM 7 CG2 ILE A 1 0.637 1.325 1.940 1.00 0.00 C ATOM 8 CD1 ILE A 1 1.127 4.940 0.692 1.00 0.00 C ATOM 0 H1 ILE A 1 -1.916 1.571 0.942 1.00 0.00 H new ATOM 0 H2 ILE A 1 -2.312 1.968 -0.661 1.00 0.00 H new ATOM 0 H3 ILE A 1 -1.442 0.548 -0.328 1.00 0.00 H new ATOM 0 HA ILE A 1 -0.574 3.205 -0.690 1.00 0.00 H new ATOM 0 HB ILE A 1 -0.490 3.130 1.799 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.045 3.514 1.985 1.00 0.00 H new ATOM 0 HG13 ILE A 1 2.134 3.105 0.283 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.060 1.574 2.913 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -0.252 0.709 2.078 1.00 0.00 H new ATOM 0 HG23 ILE A 1 1.373 0.774 1.354 1.00 0.00 H new ATOM 0 HD11 ILE A 1 2.040 5.528 0.598 1.00 0.00 H new ATOM 0 HD12 ILE A 1 0.588 4.953 -0.256 1.00 0.00 H new ATOM 0 HD13 ILE A 1 0.498 5.368 1.473 1.00 0.00 H new ATOM 20 N SER A 2 1.375 2.180 -1.882 1.00 0.00 N ATOM 21 CA SER A 2 2.382 1.546 -2.725 1.00 0.00 C ATOM 22 C SER A 2 3.416 2.565 -3.197 1.00 0.00 C ATOM 23 O SER A 2 3.068 3.663 -3.630 1.00 0.00 O ATOM 24 CB SER A 2 1.721 0.878 -3.932 1.00 0.00 C ATOM 25 OG SER A 2 0.594 0.114 -3.538 1.00 0.00 O ATOM 0 H SER A 2 1.258 3.180 -2.045 1.00 0.00 H new ATOM 0 HA SER A 2 2.890 0.786 -2.131 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.416 1.639 -4.651 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.442 0.235 -4.436 1.00 0.00 H new ATOM 0 HG SER A 2 0.188 -0.302 -4.327 1.00 0.00 H new ATOM 31 N ILE A 3 4.688 2.191 -3.108 1.00 0.00 N ATOM 32 CA ILE A 3 5.772 3.071 -3.527 1.00 0.00 C ATOM 33 C ILE A 3 6.027 2.955 -5.026 1.00 0.00 C ATOM 34 O ILE A 3 5.891 1.878 -5.607 1.00 0.00 O ATOM 35 CB ILE A 3 7.076 2.756 -2.770 1.00 0.00 C ATOM 36 CG1 ILE A 3 7.429 1.274 -2.911 1.00 0.00 C ATOM 37 CG2 ILE A 3 6.942 3.136 -1.303 1.00 0.00 C ATOM 38 CD1 ILE A 3 8.914 0.996 -2.836 1.00 0.00 C ATOM 0 H ILE A 3 4.993 1.286 -2.750 1.00 0.00 H new ATOM 0 HA ILE A 3 5.461 4.089 -3.292 1.00 0.00 H new ATOM 0 HB ILE A 3 7.883 3.345 -3.206 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.922 0.712 -2.126 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.047 0.907 -3.863 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.871 2.907 -0.782 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.733 4.203 -1.221 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.125 2.571 -0.854 1.00 0.00 H new ATOM 0 HD11 ILE A 3 9.090 -0.074 -2.943 1.00 0.00 H new ATOM 0 HD12 ILE A 3 9.425 1.530 -3.637 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.299 1.332 -1.873 1.00 0.00 H new ATOM 50 N ASP A 4 6.400 4.069 -5.645 1.00 0.00 N ATOM 51 CA ASP A 4 6.677 4.092 -7.076 1.00 0.00 C ATOM 52 C ASP A 4 7.890 3.229 -7.409 1.00 0.00 C ATOM 53 O ASP A 4 8.734 2.946 -6.558 1.00 0.00 O ATOM 54 CB ASP A 4 6.913 5.528 -7.548 1.00 0.00 C ATOM 55 CG ASP A 4 7.809 6.308 -6.606 1.00 0.00 C ATOM 56 OD1 ASP A 4 8.981 5.910 -6.435 1.00 0.00 O ATOM 57 OD2 ASP A 4 7.339 7.316 -6.040 1.00 0.00 O ATOM 0 H ASP A 4 6.518 4.968 -5.178 1.00 0.00 H new ATOM 0 HA ASP A 4 5.810 3.684 -7.595 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.362 5.512 -8.541 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.955 6.039 -7.640 1.00 0.00 H new ATOM 62 N PRO A 5 7.980 2.798 -8.676 1.00 0.00 N ATOM 63 CA PRO A 5 9.085 1.959 -9.150 1.00 0.00 C ATOM 64 C PRO A 5 10.405 2.720 -9.211 1.00 0.00 C ATOM 65 O PRO A 5 10.448 3.946 -9.107 1.00 0.00 O ATOM 66 CB PRO A 5 8.640 1.546 -10.555 1.00 0.00 C ATOM 67 CG PRO A 5 7.708 2.624 -10.989 1.00 0.00 C ATOM 68 CD PRO A 5 7.011 3.096 -9.743 1.00 0.00 C ATOM 0 HA PRO A 5 9.273 1.117 -8.483 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.491 1.462 -11.231 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.145 0.575 -10.544 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.251 3.440 -11.466 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.991 2.249 -11.719 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.780 4.160 -9.790 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.068 2.572 -9.587 1.00 0.00 H new ATOM 76 N PRO A 6 11.509 1.979 -9.386 1.00 0.00 N ATOM 77 CA PRO A 6 12.851 2.564 -9.467 1.00 0.00 C ATOM 78 C PRO A 6 13.062 3.356 -10.752 1.00 0.00 C ATOM 79 O PRO A 6 12.191 3.391 -11.622 1.00 0.00 O ATOM 80 CB PRO A 6 13.773 1.342 -9.434 1.00 0.00 C ATOM 81 CG PRO A 6 12.941 0.225 -9.962 1.00 0.00 C ATOM 82 CD PRO A 6 11.533 0.512 -9.518 1.00 0.00 C ATOM 0 HA PRO A 6 13.035 3.276 -8.662 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.660 1.499 -10.047 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.118 1.134 -8.421 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.004 0.171 -11.049 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.284 -0.734 -9.575 1.00 0.00 H new ATOM 0 HD2 PRO A 6 10.802 0.162 -10.247 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.301 0.020 -8.574 1.00 0.00 H new ATOM 90 N CYS A 7 14.223 3.991 -10.867 1.00 0.00 N ATOM 91 CA CYS A 7 14.549 4.784 -12.046 1.00 0.00 C ATOM 92 C CYS A 7 14.819 3.884 -13.249 1.00 0.00 C ATOM 93 O CYS A 7 14.745 2.659 -13.149 1.00 0.00 O ATOM 94 CB CYS A 7 15.768 5.667 -11.773 1.00 0.00 C ATOM 95 SG CYS A 7 15.361 7.304 -11.085 1.00 0.00 S ATOM 0 H CYS A 7 14.955 3.972 -10.157 1.00 0.00 H new ATOM 0 HA CYS A 7 13.693 5.419 -12.273 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.431 5.148 -11.081 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.321 5.803 -12.703 1.00 0.00 H new ATOM 100 N ARG A 8 15.131 4.500 -14.384 1.00 0.00 N ATOM 101 CA ARG A 8 15.411 3.756 -15.606 1.00 0.00 C ATOM 102 C ARG A 8 16.496 2.710 -15.368 1.00 0.00 C ATOM 103 O ARG A 8 17.076 2.637 -14.285 1.00 0.00 O ATOM 104 CB ARG A 8 15.842 4.709 -16.722 1.00 0.00 C ATOM 105 CG ARG A 8 14.679 5.283 -17.515 1.00 0.00 C ATOM 106 CD ARG A 8 15.131 6.414 -18.426 1.00 0.00 C ATOM 107 NE ARG A 8 14.309 6.508 -19.630 1.00 0.00 N ATOM 108 CZ ARG A 8 13.114 7.088 -19.660 1.00 0.00 C ATOM 109 NH1 ARG A 8 12.605 7.622 -18.558 1.00 0.00 N ATOM 110 NH2 ARG A 8 12.426 7.134 -20.794 1.00 0.00 N ATOM 0 H ARG A 8 15.196 5.513 -14.483 1.00 0.00 H new ATOM 0 HA ARG A 8 14.497 3.245 -15.908 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.414 5.529 -16.288 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.509 4.180 -17.403 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.220 4.495 -18.112 1.00 0.00 H new ATOM 0 HG3 ARG A 8 13.915 5.650 -16.829 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.087 7.358 -17.882 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.172 6.258 -18.709 1.00 0.00 H new ATOM 0 HE ARG A 8 14.672 6.107 -20.495 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.131 7.588 -17.685 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.687 8.067 -18.584 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.815 6.724 -21.643 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.509 7.579 -20.816 1.00 0.00 H new ATOM 124 N PHE A 9 16.765 1.901 -16.388 1.00 0.00 N ATOM 125 CA PHE A 9 17.779 0.858 -16.291 1.00 0.00 C ATOM 126 C PHE A 9 19.135 1.451 -15.919 1.00 0.00 C ATOM 127 O PHE A 9 19.709 2.237 -16.673 1.00 0.00 O ATOM 128 CB PHE A 9 17.888 0.097 -17.614 1.00 0.00 C ATOM 129 CG PHE A 9 18.954 -0.961 -17.611 1.00 0.00 C ATOM 130 CD1 PHE A 9 19.046 -1.867 -16.567 1.00 0.00 C ATOM 131 CD2 PHE A 9 19.864 -1.049 -18.652 1.00 0.00 C ATOM 132 CE1 PHE A 9 20.026 -2.842 -16.562 1.00 0.00 C ATOM 133 CE2 PHE A 9 20.845 -2.022 -18.652 1.00 0.00 C ATOM 134 CZ PHE A 9 20.927 -2.919 -17.605 1.00 0.00 C ATOM 0 H PHE A 9 16.294 1.948 -17.292 1.00 0.00 H new ATOM 0 HA PHE A 9 17.477 0.165 -15.506 1.00 0.00 H new ATOM 0 HB2 PHE A 9 16.927 -0.367 -17.837 1.00 0.00 H new ATOM 0 HB3 PHE A 9 18.093 0.806 -18.416 1.00 0.00 H new ATOM 0 HD1 PHE A 9 18.344 -1.811 -15.748 1.00 0.00 H new ATOM 0 HD2 PHE A 9 19.806 -0.349 -19.473 1.00 0.00 H new ATOM 0 HE1 PHE A 9 20.087 -3.543 -15.743 1.00 0.00 H new ATOM 0 HE2 PHE A 9 21.547 -2.081 -19.470 1.00 0.00 H new ATOM 0 HZ PHE A 9 21.694 -3.679 -17.602 1.00 0.00 H new ATOM 144 N CYS A 10 19.641 1.069 -14.751 1.00 0.00 N ATOM 145 CA CYS A 10 20.928 1.562 -14.277 1.00 0.00 C ATOM 146 C CYS A 10 20.878 3.067 -14.033 1.00 0.00 C ATOM 147 O CYS A 10 21.884 3.764 -14.171 1.00 0.00 O ATOM 148 CB CYS A 10 22.028 1.235 -15.290 1.00 0.00 C ATOM 149 SG CYS A 10 22.806 -0.393 -15.042 1.00 0.00 S ATOM 0 H CYS A 10 19.179 0.419 -14.115 1.00 0.00 H new ATOM 0 HA CYS A 10 21.153 1.066 -13.333 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.606 1.275 -16.294 1.00 0.00 H new ATOM 0 HB3 CYS A 10 22.797 2.005 -15.237 1.00 0.00 H new ATOM 154 N TYR A 11 19.700 3.563 -13.670 1.00 0.00 N ATOM 155 CA TYR A 11 19.517 4.986 -13.409 1.00 0.00 C ATOM 156 C TYR A 11 19.154 5.229 -11.947 1.00 0.00 C ATOM 157 O TYR A 11 18.928 4.287 -11.186 1.00 0.00 O ATOM 158 CB TYR A 11 18.428 5.556 -14.318 1.00 0.00 C ATOM 159 CG TYR A 11 18.944 6.026 -15.660 1.00 0.00 C ATOM 160 CD1 TYR A 11 19.832 5.249 -16.394 1.00 0.00 C ATOM 161 CD2 TYR A 11 18.544 7.245 -16.193 1.00 0.00 C ATOM 162 CE1 TYR A 11 20.306 5.674 -17.620 1.00 0.00 C ATOM 163 CE2 TYR A 11 19.012 7.677 -17.418 1.00 0.00 C ATOM 164 CZ TYR A 11 19.893 6.888 -18.128 1.00 0.00 C ATOM 165 OH TYR A 11 20.363 7.315 -19.349 1.00 0.00 O ATOM 0 H TYR A 11 18.858 3.001 -13.550 1.00 0.00 H new ATOM 0 HA TYR A 11 20.459 5.493 -13.620 1.00 0.00 H new ATOM 0 HB2 TYR A 11 17.665 4.795 -14.478 1.00 0.00 H new ATOM 0 HB3 TYR A 11 17.944 6.391 -13.812 1.00 0.00 H new ATOM 0 HD1 TYR A 11 20.157 4.297 -16.000 1.00 0.00 H new ATOM 0 HD2 TYR A 11 17.855 7.866 -15.639 1.00 0.00 H new ATOM 0 HE1 TYR A 11 20.996 5.059 -18.178 1.00 0.00 H new ATOM 0 HE2 TYR A 11 18.690 8.627 -17.818 1.00 0.00 H new ATOM 0 HH TYR A 11 19.974 8.189 -19.562 1.00 0.00 H new ATOM 175 N HIS A 12 19.099 6.500 -11.561 1.00 0.00 N ATOM 176 CA HIS A 12 18.762 6.869 -10.191 1.00 0.00 C ATOM 177 C HIS A 12 18.400 8.348 -10.100 1.00 0.00 C ATOM 178 O HIS A 12 18.874 9.163 -10.892 1.00 0.00 O ATOM 179 CB HIS A 12 19.931 6.560 -9.255 1.00 0.00 C ATOM 180 CG HIS A 12 21.130 7.426 -9.488 1.00 0.00 C ATOM 181 ND1 HIS A 12 22.363 6.923 -9.845 1.00 0.00 N ATOM 182 CD2 HIS A 12 21.280 8.769 -9.414 1.00 0.00 C ATOM 183 CE1 HIS A 12 23.220 7.920 -9.980 1.00 0.00 C ATOM 184 NE2 HIS A 12 22.588 9.051 -9.724 1.00 0.00 N ATOM 0 H HIS A 12 19.283 7.291 -12.178 1.00 0.00 H new ATOM 0 HA HIS A 12 17.896 6.282 -9.885 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.601 6.680 -8.223 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.218 5.516 -9.378 1.00 0.00 H new ATOM 0 HD2 HIS A 12 20.514 9.486 -9.159 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.261 7.826 -10.253 1.00 0.00 H new ATOM 0 HE2 HIS A 12 23.003 9.982 -9.752 1.00 0.00 H new ATOM 192 N ARG A 13 17.556 8.688 -9.131 1.00 0.00 N ATOM 193 CA ARG A 13 17.129 10.068 -8.939 1.00 0.00 C ATOM 194 C ARG A 13 18.278 10.925 -8.413 1.00 0.00 C ATOM 195 O ARG A 13 18.803 10.677 -7.328 1.00 0.00 O ATOM 196 CB ARG A 13 15.948 10.129 -7.968 1.00 0.00 C ATOM 197 CG ARG A 13 15.097 11.379 -8.121 1.00 0.00 C ATOM 198 CD ARG A 13 13.938 11.387 -7.138 1.00 0.00 C ATOM 199 NE ARG A 13 14.390 11.559 -5.760 1.00 0.00 N ATOM 200 CZ ARG A 13 13.569 11.783 -4.740 1.00 0.00 C ATOM 201 NH1 ARG A 13 12.261 11.861 -4.942 1.00 0.00 N ATOM 202 NH2 ARG A 13 14.056 11.928 -3.514 1.00 0.00 N ATOM 0 H ARG A 13 17.155 8.026 -8.467 1.00 0.00 H new ATOM 0 HA ARG A 13 16.817 10.463 -9.906 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.319 9.251 -8.118 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.325 10.080 -6.947 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.715 12.263 -7.964 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.712 11.436 -9.139 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.249 12.191 -7.397 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.384 10.452 -7.224 1.00 0.00 H new ATOM 0 HE ARG A 13 15.391 11.504 -5.570 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.883 11.749 -5.883 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.633 12.033 -4.157 1.00 0.00 H new ATOM 0 HH21 ARG A 13 15.062 11.867 -3.354 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.425 12.100 -2.732 1.00 0.00 H new ATOM 216 N ASP A 14 18.662 11.931 -9.190 1.00 0.00 N ATOM 217 CA ASP A 14 19.748 12.824 -8.803 1.00 0.00 C ATOM 218 C ASP A 14 19.234 13.950 -7.911 1.00 0.00 C ATOM 219 O ASP A 14 18.066 13.966 -7.526 1.00 0.00 O ATOM 220 CB ASP A 14 20.424 13.409 -10.045 1.00 0.00 C ATOM 221 CG ASP A 14 19.578 14.472 -10.717 1.00 0.00 C ATOM 222 OD1 ASP A 14 18.443 14.155 -11.128 1.00 0.00 O ATOM 223 OD2 ASP A 14 20.053 15.622 -10.833 1.00 0.00 O ATOM 0 H ASP A 14 18.238 12.149 -10.092 1.00 0.00 H new ATOM 0 HA ASP A 14 20.479 12.244 -8.240 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.386 13.838 -9.764 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.628 12.608 -10.756 1.00 0.00 H new ATOM 228 N GLY A 15 20.116 14.890 -7.586 1.00 0.00 N ATOM 229 CA GLY A 15 19.733 16.006 -6.741 1.00 0.00 C ATOM 230 C GLY A 15 18.696 16.898 -7.393 1.00 0.00 C ATOM 231 O GLY A 15 17.922 17.566 -6.708 1.00 0.00 O ATOM 0 H GLY A 15 21.089 14.899 -7.893 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.339 15.626 -5.798 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.617 16.597 -6.502 1.00 0.00 H new ATOM 235 N SER A 16 18.681 16.912 -8.722 1.00 0.00 N ATOM 236 CA SER A 16 17.735 17.733 -9.468 1.00 0.00 C ATOM 237 C SER A 16 16.337 17.123 -9.428 1.00 0.00 C ATOM 238 O SER A 16 15.338 17.820 -9.605 1.00 0.00 O ATOM 239 CB SER A 16 18.194 17.889 -10.919 1.00 0.00 C ATOM 240 OG SER A 16 17.466 18.910 -11.578 1.00 0.00 O ATOM 0 H SER A 16 19.314 16.364 -9.304 1.00 0.00 H new ATOM 0 HA SER A 16 17.698 18.716 -8.999 1.00 0.00 H new ATOM 0 HB2 SER A 16 19.258 18.123 -10.944 1.00 0.00 H new ATOM 0 HB3 SER A 16 18.063 16.945 -11.448 1.00 0.00 H new ATOM 0 HG SER A 16 17.780 18.990 -12.503 1.00 0.00 H new ATOM 246 N GLY A 17 16.275 15.816 -9.195 1.00 0.00 N ATOM 247 CA GLY A 17 14.996 15.133 -9.136 1.00 0.00 C ATOM 248 C GLY A 17 14.679 14.383 -10.415 1.00 0.00 C ATOM 249 O GLY A 17 13.517 14.262 -10.800 1.00 0.00 O ATOM 0 H GLY A 17 17.088 15.218 -9.046 1.00 0.00 H new ATOM 0 HA2 GLY A 17 14.999 14.434 -8.300 1.00 0.00 H new ATOM 0 HA3 GLY A 17 14.208 15.860 -8.940 1.00 0.00 H new ATOM 253 N ASN A 18 15.717 13.881 -11.077 1.00 0.00 N ATOM 254 CA ASN A 18 15.543 13.141 -12.322 1.00 0.00 C ATOM 255 C ASN A 18 16.420 11.893 -12.339 1.00 0.00 C ATOM 256 O ASN A 18 17.435 11.824 -11.647 1.00 0.00 O ATOM 257 CB ASN A 18 15.881 14.032 -13.519 1.00 0.00 C ATOM 258 CG ASN A 18 14.672 14.785 -14.039 1.00 0.00 C ATOM 259 OD1 ASN A 18 13.668 14.183 -14.419 1.00 0.00 O ATOM 260 ND2 ASN A 18 14.763 16.110 -14.058 1.00 0.00 N ATOM 0 H ASN A 18 16.686 13.973 -10.773 1.00 0.00 H new ATOM 0 HA ASN A 18 14.500 12.832 -12.390 1.00 0.00 H new ATOM 0 HB2 ASN A 18 16.653 14.745 -13.231 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.296 13.419 -14.319 1.00 0.00 H new ATOM 0 HD21 ASN A 18 13.981 16.670 -14.397 1.00 0.00 H new ATOM 0 HD22 ASN A 18 15.615 16.567 -13.733 1.00 0.00 H new ATOM 267 N CYS A 19 16.020 10.907 -13.136 1.00 0.00 N ATOM 268 CA CYS A 19 16.767 9.660 -13.245 1.00 0.00 C ATOM 269 C CYS A 19 17.962 9.823 -14.181 1.00 0.00 C ATOM 270 O CYS A 19 17.832 10.350 -15.286 1.00 0.00 O ATOM 271 CB CYS A 19 15.858 8.539 -13.751 1.00 0.00 C ATOM 272 SG CYS A 19 14.378 8.262 -12.726 1.00 0.00 S ATOM 0 H CYS A 19 15.182 10.948 -13.716 1.00 0.00 H new ATOM 0 HA CYS A 19 17.137 9.399 -12.254 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.544 8.772 -14.768 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.432 7.614 -13.799 1.00 0.00 H new ATOM 277 N VAL A 20 19.126 9.365 -13.730 1.00 0.00 N ATOM 278 CA VAL A 20 20.344 9.458 -14.527 1.00 0.00 C ATOM 279 C VAL A 20 21.201 8.207 -14.367 1.00 0.00 C ATOM 280 O VAL A 20 21.251 7.609 -13.292 1.00 0.00 O ATOM 281 CB VAL A 20 21.178 10.692 -14.135 1.00 0.00 C ATOM 282 CG1 VAL A 20 20.445 11.972 -14.507 1.00 0.00 C ATOM 283 CG2 VAL A 20 21.502 10.666 -12.649 1.00 0.00 C ATOM 0 H VAL A 20 19.251 8.926 -12.818 1.00 0.00 H new ATOM 0 HA VAL A 20 20.035 9.553 -15.568 1.00 0.00 H new ATOM 0 HB VAL A 20 22.117 10.665 -14.688 1.00 0.00 H new ATOM 0 HG11 VAL A 20 21.049 12.833 -14.222 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.269 11.991 -15.583 1.00 0.00 H new ATOM 0 HG13 VAL A 20 19.490 12.010 -13.983 1.00 0.00 H new ATOM 0 HG21 VAL A 20 22.092 11.545 -12.390 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.576 10.668 -12.075 1.00 0.00 H new ATOM 0 HG23 VAL A 20 22.071 9.766 -12.416 1.00 0.00 H new ATOM 293 N TYR A 21 21.875 7.818 -15.443 1.00 0.00 N ATOM 294 CA TYR A 21 22.730 6.636 -15.424 1.00 0.00 C ATOM 295 C TYR A 21 23.731 6.707 -14.275 1.00 0.00 C ATOM 296 O TYR A 21 24.503 7.660 -14.168 1.00 0.00 O ATOM 297 CB TYR A 21 23.472 6.496 -16.754 1.00 0.00 C ATOM 298 CG TYR A 21 24.479 5.369 -16.769 1.00 0.00 C ATOM 299 CD1 TYR A 21 24.068 4.044 -16.838 1.00 0.00 C ATOM 300 CD2 TYR A 21 25.843 5.629 -16.716 1.00 0.00 C ATOM 301 CE1 TYR A 21 24.985 3.011 -16.851 1.00 0.00 C ATOM 302 CE2 TYR A 21 26.768 4.603 -16.731 1.00 0.00 C ATOM 303 CZ TYR A 21 26.334 3.295 -16.798 1.00 0.00 C ATOM 304 OH TYR A 21 27.250 2.269 -16.812 1.00 0.00 O ATOM 0 H TYR A 21 21.846 8.303 -16.340 1.00 0.00 H new ATOM 0 HA TYR A 21 22.096 5.762 -15.276 1.00 0.00 H new ATOM 0 HB2 TYR A 21 22.746 6.334 -17.550 1.00 0.00 H new ATOM 0 HB3 TYR A 21 23.984 7.433 -16.975 1.00 0.00 H new ATOM 0 HD1 TYR A 21 23.013 3.817 -16.882 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.186 6.652 -16.662 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.648 1.986 -16.902 1.00 0.00 H new ATOM 0 HE2 TYR A 21 27.824 4.823 -16.691 1.00 0.00 H new ATOM 0 HH TYR A 21 28.156 2.639 -16.770 1.00 0.00 H new ATOM 314 N ASP A 22 23.712 5.692 -13.419 1.00 0.00 N ATOM 315 CA ASP A 22 24.619 5.636 -12.279 1.00 0.00 C ATOM 316 C ASP A 22 26.060 5.443 -12.739 1.00 0.00 C ATOM 317 O ASP A 22 26.560 4.319 -12.793 1.00 0.00 O ATOM 318 CB ASP A 22 24.216 4.502 -11.334 1.00 0.00 C ATOM 319 CG ASP A 22 24.665 4.750 -9.908 1.00 0.00 C ATOM 320 OD1 ASP A 22 25.651 5.493 -9.716 1.00 0.00 O ATOM 321 OD2 ASP A 22 24.030 4.202 -8.983 1.00 0.00 O ATOM 0 H ASP A 22 23.078 4.896 -13.493 1.00 0.00 H new ATOM 0 HA ASP A 22 24.551 6.584 -11.746 1.00 0.00 H new ATOM 0 HB2 ASP A 22 23.133 4.383 -11.355 1.00 0.00 H new ATOM 0 HB3 ASP A 22 24.647 3.566 -11.690 1.00 0.00 H new ATOM 326 N ALA A 23 26.723 6.546 -13.072 1.00 0.00 N ATOM 327 CA ALA A 23 28.107 6.498 -13.527 1.00 0.00 C ATOM 328 C ALA A 23 29.036 6.036 -12.410 1.00 0.00 C ATOM 329 O ALA A 23 30.175 5.640 -12.661 1.00 0.00 O ATOM 330 CB ALA A 23 28.539 7.861 -14.047 1.00 0.00 C ATOM 0 H ALA A 23 26.324 7.484 -13.035 1.00 0.00 H new ATOM 0 HA ALA A 23 28.172 5.775 -14.340 1.00 0.00 H new ATOM 0 HB1 ALA A 23 29.575 7.811 -14.383 1.00 0.00 H new ATOM 0 HB2 ALA A 23 27.900 8.151 -14.881 1.00 0.00 H new ATOM 0 HB3 ALA A 23 28.452 8.599 -13.249 1.00 0.00 H new ATOM 336 N TYR A 24 28.545 6.091 -11.177 1.00 0.00 N ATOM 337 CA TYR A 24 29.333 5.682 -10.021 1.00 0.00 C ATOM 338 C TYR A 24 29.212 4.180 -9.783 1.00 0.00 C ATOM 339 O TYR A 24 29.771 3.644 -8.828 1.00 0.00 O ATOM 340 CB TYR A 24 28.883 6.445 -8.774 1.00 0.00 C ATOM 341 CG TYR A 24 29.635 7.738 -8.551 1.00 0.00 C ATOM 342 CD1 TYR A 24 29.246 8.910 -9.189 1.00 0.00 C ATOM 343 CD2 TYR A 24 30.735 7.788 -7.704 1.00 0.00 C ATOM 344 CE1 TYR A 24 29.930 10.093 -8.989 1.00 0.00 C ATOM 345 CE2 TYR A 24 31.424 8.967 -7.497 1.00 0.00 C ATOM 346 CZ TYR A 24 31.018 10.116 -8.142 1.00 0.00 C ATOM 347 OH TYR A 24 31.703 11.293 -7.939 1.00 0.00 O ATOM 0 H TYR A 24 27.604 6.415 -10.952 1.00 0.00 H new ATOM 0 HA TYR A 24 30.378 5.916 -10.225 1.00 0.00 H new ATOM 0 HB2 TYR A 24 27.818 6.663 -8.856 1.00 0.00 H new ATOM 0 HB3 TYR A 24 29.011 5.805 -7.901 1.00 0.00 H new ATOM 0 HD1 TYR A 24 28.394 8.895 -9.853 1.00 0.00 H new ATOM 0 HD2 TYR A 24 31.057 6.889 -7.199 1.00 0.00 H new ATOM 0 HE1 TYR A 24 29.615 10.995 -9.493 1.00 0.00 H new ATOM 0 HE2 TYR A 24 32.276 8.989 -6.834 1.00 0.00 H new ATOM 0 HH TYR A 24 32.442 11.138 -7.314 1.00 0.00 H new ATOM 357 N GLY A 25 28.476 3.506 -10.662 1.00 0.00 N ATOM 358 CA GLY A 25 28.294 2.072 -10.532 1.00 0.00 C ATOM 359 C GLY A 25 26.834 1.682 -10.409 1.00 0.00 C ATOM 360 O GLY A 25 26.250 1.765 -9.328 1.00 0.00 O ATOM 0 H GLY A 25 28.003 3.927 -11.461 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.728 1.574 -11.399 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.837 1.718 -9.656 1.00 0.00 H new ATOM 364 N CYS A 26 26.242 1.256 -11.520 1.00 0.00 N ATOM 365 CA CYS A 26 24.841 0.854 -11.534 1.00 0.00 C ATOM 366 C CYS A 26 24.703 -0.647 -11.295 1.00 0.00 C ATOM 367 O CYS A 26 23.722 -1.264 -11.706 1.00 0.00 O ATOM 368 CB CYS A 26 24.194 1.230 -12.869 1.00 0.00 C ATOM 369 SG CYS A 26 24.684 0.162 -14.260 1.00 0.00 S ATOM 0 H CYS A 26 26.711 1.180 -12.422 1.00 0.00 H new ATOM 0 HA CYS A 26 24.330 1.381 -10.728 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.110 1.191 -12.759 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.453 2.261 -13.108 1.00 0.00 H new ATOM 374 N GLY A 27 25.695 -1.227 -10.627 1.00 0.00 N ATOM 375 CA GLY A 27 25.667 -2.651 -10.344 1.00 0.00 C ATOM 376 C GLY A 27 26.912 -3.364 -10.831 1.00 0.00 C ATOM 377 O GLY A 27 27.077 -3.591 -12.029 1.00 0.00 O ATOM 0 H GLY A 27 26.518 -0.737 -10.276 1.00 0.00 H new ATOM 0 HA2 GLY A 27 25.562 -2.803 -9.270 1.00 0.00 H new ATOM 0 HA3 GLY A 27 24.790 -3.095 -10.816 1.00 0.00 H new ATOM 381 N ALA A 28 27.792 -3.717 -9.900 1.00 0.00 N ATOM 382 CA ALA A 28 29.029 -4.408 -10.241 1.00 0.00 C ATOM 383 C ALA A 28 29.716 -4.952 -8.993 1.00 0.00 C ATOM 384 O ALA A 28 30.697 -4.382 -8.514 1.00 0.00 O ATOM 385 CB ALA A 28 29.964 -3.476 -10.997 1.00 0.00 C ATOM 0 H ALA A 28 27.671 -3.536 -8.904 1.00 0.00 H new ATOM 0 HA ALA A 28 28.779 -5.252 -10.883 1.00 0.00 H new ATOM 0 HB1 ALA A 28 30.884 -4.006 -11.245 1.00 0.00 H new ATOM 0 HB2 ALA A 28 29.480 -3.140 -11.914 1.00 0.00 H new ATOM 0 HB3 ALA A 28 30.199 -2.613 -10.374 1.00 0.00 H new ATOM 391 N VAL A 29 29.195 -6.056 -8.469 1.00 0.00 N ATOM 392 CA VAL A 29 29.758 -6.677 -7.276 1.00 0.00 C ATOM 393 C VAL A 29 30.346 -8.047 -7.595 1.00 0.00 C ATOM 394 O VAL A 29 30.217 -8.544 -8.713 1.00 0.00 O ATOM 395 CB VAL A 29 28.698 -6.830 -6.169 1.00 0.00 C ATOM 396 CG1 VAL A 29 29.320 -7.422 -4.913 1.00 0.00 C ATOM 397 CG2 VAL A 29 28.044 -5.490 -5.869 1.00 0.00 C ATOM 0 H VAL A 29 28.383 -6.540 -8.852 1.00 0.00 H new ATOM 0 HA VAL A 29 30.551 -6.019 -6.921 1.00 0.00 H new ATOM 0 HB VAL A 29 27.926 -7.514 -6.521 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.556 -7.523 -4.142 1.00 0.00 H new ATOM 0 HG12 VAL A 29 29.737 -8.403 -5.141 1.00 0.00 H new ATOM 0 HG13 VAL A 29 30.113 -6.765 -4.555 1.00 0.00 H new ATOM 0 HG21 VAL A 29 27.298 -5.617 -5.085 1.00 0.00 H new ATOM 0 HG22 VAL A 29 28.803 -4.781 -5.537 1.00 0.00 H new ATOM 0 HG23 VAL A 29 27.562 -5.110 -6.770 1.00 0.00 H new TER 407 VAL A 29