USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 242 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 ALA N :NH3+ -117:sc= 0.134 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -88:sc= 0.392! USER MOD Single : A 7 THR OG1 : rot -58:sc= 0.558 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -59:sc= -0.649 USER MOD Single : A 17 SER OG : rot -21:sc= -8.39! USER MOD Single : A 23 SER OG : rot -65:sc= 1.09 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.517 -13.175 5.609 1.00 0.00 N ATOM 2 CA ALA A 1 -1.667 -12.301 4.750 1.00 0.00 C ATOM 3 C ALA A 1 -1.358 -11.007 5.496 1.00 0.00 C ATOM 4 O ALA A 1 -1.873 -10.773 6.589 1.00 0.00 O ATOM 5 CB ALA A 1 -2.410 -11.992 3.449 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.004 -14.053 5.826 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.743 -12.678 6.494 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.398 -13.404 5.106 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.732 -12.810 4.515 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.791 -11.353 2.819 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.624 -12.922 2.923 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.345 -11.480 3.677 1.00 0.00 H new ATOM 13 N THR A 2 -0.514 -10.171 4.899 1.00 0.00 N ATOM 14 CA THR A 2 -0.146 -8.906 5.513 1.00 0.00 C ATOM 15 C THR A 2 -0.635 -7.743 4.670 1.00 0.00 C ATOM 16 O THR A 2 -0.115 -7.486 3.586 1.00 0.00 O ATOM 17 CB THR A 2 1.378 -8.824 5.655 1.00 0.00 C ATOM 18 OG1 THR A 2 1.827 -9.802 6.582 1.00 0.00 O ATOM 19 CG2 THR A 2 1.777 -7.431 6.145 1.00 0.00 C ATOM 0 H THR A 2 -0.076 -10.348 3.995 1.00 0.00 H new ATOM 0 HA THR A 2 -0.611 -8.850 6.497 1.00 0.00 H new ATOM 0 HB THR A 2 1.838 -9.010 4.684 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.802 -9.748 6.669 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.861 -7.377 6.245 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.441 -6.683 5.427 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.314 -7.239 7.113 1.00 0.00 H new ATOM 27 N CYS A 3 -1.635 -7.042 5.185 1.00 0.00 N ATOM 28 CA CYS A 3 -2.200 -5.895 4.491 1.00 0.00 C ATOM 29 C CYS A 3 -1.439 -4.618 4.845 1.00 0.00 C ATOM 30 O CYS A 3 -1.106 -4.382 6.008 1.00 0.00 O ATOM 31 CB CYS A 3 -3.670 -5.724 4.875 1.00 0.00 C ATOM 32 SG CYS A 3 -4.617 -7.150 4.295 1.00 0.00 S ATOM 0 H CYS A 3 -2.072 -7.249 6.083 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.116 -6.073 3.419 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.765 -5.627 5.957 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.067 -4.808 4.437 1.00 0.00 H new ATOM 37 N TYR A 4 -1.169 -3.795 3.834 1.00 0.00 N ATOM 38 CA TYR A 4 -0.454 -2.540 4.054 1.00 0.00 C ATOM 39 C TYR A 4 -0.611 -1.615 2.850 1.00 0.00 C ATOM 40 O TYR A 4 -0.807 -2.076 1.724 1.00 0.00 O ATOM 41 CB TYR A 4 1.029 -2.826 4.291 1.00 0.00 C ATOM 42 CG TYR A 4 1.626 -3.451 3.053 1.00 0.00 C ATOM 43 CD1 TYR A 4 2.167 -2.637 2.051 1.00 0.00 C ATOM 44 CD2 TYR A 4 1.639 -4.844 2.908 1.00 0.00 C ATOM 45 CE1 TYR A 4 2.723 -3.216 0.905 1.00 0.00 C ATOM 46 CE2 TYR A 4 2.195 -5.422 1.760 1.00 0.00 C ATOM 47 CZ TYR A 4 2.737 -4.607 0.758 1.00 0.00 C ATOM 48 OH TYR A 4 3.289 -5.174 -0.371 1.00 0.00 O ATOM 0 H TYR A 4 -1.431 -3.972 2.864 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.876 -2.048 4.930 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.554 -1.902 4.534 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.150 -3.495 5.143 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.155 -1.563 2.162 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.221 -5.472 3.681 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.142 -2.588 0.133 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.206 -6.496 1.647 1.00 0.00 H new ATOM 0 HH TYR A 4 2.607 -5.238 -1.072 1.00 0.00 H new ATOM 58 N CYS A 5 -0.518 -0.310 3.091 1.00 0.00 N ATOM 59 CA CYS A 5 -0.651 0.657 2.018 1.00 0.00 C ATOM 60 C CYS A 5 0.708 0.956 1.391 1.00 0.00 C ATOM 61 O CYS A 5 1.723 1.007 2.086 1.00 0.00 O ATOM 62 CB CYS A 5 -1.249 1.954 2.559 1.00 0.00 C ATOM 63 SG CYS A 5 -2.559 1.600 3.763 1.00 0.00 S ATOM 0 H CYS A 5 -0.353 0.094 4.013 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.308 0.236 1.258 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.468 2.553 3.028 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.653 2.545 1.737 1.00 0.00 H new ATOM 68 N ARG A 6 0.719 1.160 0.079 1.00 0.00 N ATOM 69 CA ARG A 6 1.960 1.459 -0.628 1.00 0.00 C ATOM 70 C ARG A 6 1.726 2.536 -1.686 1.00 0.00 C ATOM 71 O ARG A 6 0.613 2.696 -2.186 1.00 0.00 O ATOM 72 CB ARG A 6 2.501 0.196 -1.299 1.00 0.00 C ATOM 73 CG ARG A 6 1.524 -0.282 -2.375 1.00 0.00 C ATOM 74 CD ARG A 6 2.301 -0.984 -3.482 1.00 0.00 C ATOM 75 NE ARG A 6 3.001 -0.004 -4.306 1.00 0.00 N ATOM 76 CZ ARG A 6 4.219 -0.246 -4.783 1.00 0.00 C ATOM 77 NH1 ARG A 6 4.811 -1.380 -4.518 1.00 0.00 N ATOM 78 NH2 ARG A 6 4.823 0.648 -5.517 1.00 0.00 N ATOM 0 H ARG A 6 -0.110 1.124 -0.514 1.00 0.00 H new ATOM 0 HA ARG A 6 2.688 1.824 0.097 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.475 0.399 -1.744 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.648 -0.587 -0.555 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.791 -0.962 -1.941 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.971 0.564 -2.783 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.017 -1.682 -3.048 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.620 -1.569 -4.100 1.00 0.00 H new ATOM 0 HE ARG A 6 2.547 0.884 -4.520 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.339 -2.080 -3.945 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.745 -1.565 -4.884 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.361 1.533 -5.725 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.757 0.462 -5.882 1.00 0.00 H new ATOM 92 N THR A 7 2.784 3.263 -2.030 1.00 0.00 N ATOM 93 CA THR A 7 2.681 4.313 -3.037 1.00 0.00 C ATOM 94 C THR A 7 2.776 3.720 -4.442 1.00 0.00 C ATOM 95 O THR A 7 3.724 3.987 -5.180 1.00 0.00 O ATOM 96 CB THR A 7 3.796 5.342 -2.832 1.00 0.00 C ATOM 97 OG1 THR A 7 4.224 5.834 -4.093 1.00 0.00 O ATOM 98 CG2 THR A 7 4.970 4.684 -2.108 1.00 0.00 C ATOM 0 H THR A 7 3.715 3.146 -1.630 1.00 0.00 H new ATOM 0 HA THR A 7 1.713 4.803 -2.930 1.00 0.00 H new ATOM 0 HB THR A 7 3.422 6.171 -2.231 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.532 5.087 -4.648 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.764 5.416 -1.962 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.637 4.311 -1.139 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.347 3.854 -2.706 1.00 0.00 H new ATOM 106 N GLY A 8 1.787 2.913 -4.806 1.00 0.00 N ATOM 107 CA GLY A 8 1.770 2.291 -6.124 1.00 0.00 C ATOM 108 C GLY A 8 1.229 0.869 -6.048 1.00 0.00 C ATOM 109 O GLY A 8 0.719 0.442 -5.013 1.00 0.00 O ATOM 0 H GLY A 8 0.992 2.675 -4.213 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.154 2.883 -6.802 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.778 2.279 -6.538 1.00 0.00 H new ATOM 113 N ARG A 9 1.352 0.136 -7.152 1.00 0.00 N ATOM 114 CA ARG A 9 0.879 -1.243 -7.200 1.00 0.00 C ATOM 115 C ARG A 9 1.805 -2.160 -6.413 1.00 0.00 C ATOM 116 O ARG A 9 2.971 -1.840 -6.188 1.00 0.00 O ATOM 117 CB ARG A 9 0.783 -1.730 -8.646 1.00 0.00 C ATOM 118 CG ARG A 9 -0.626 -1.468 -9.184 1.00 0.00 C ATOM 119 CD ARG A 9 -0.849 -2.312 -10.431 1.00 0.00 C ATOM 120 NE ARG A 9 -2.158 -2.030 -11.007 1.00 0.00 N ATOM 121 CZ ARG A 9 -3.255 -2.633 -10.552 1.00 0.00 C ATOM 122 NH1 ARG A 9 -3.168 -3.494 -9.575 1.00 0.00 N ATOM 123 NH2 ARG A 9 -4.417 -2.362 -11.081 1.00 0.00 N ATOM 0 H ARG A 9 1.772 0.472 -8.019 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.113 -1.271 -6.748 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.520 -1.216 -9.263 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.011 -2.795 -8.698 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.370 -1.714 -8.426 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.748 -0.411 -9.419 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.069 -2.103 -11.164 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.775 -3.370 -10.180 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.235 -1.359 -11.772 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.260 -3.705 -9.160 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.008 -3.956 -9.226 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.486 -1.688 -11.843 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.257 -2.824 -10.732 1.00 0.00 H new ATOM 137 N CYS A 10 1.270 -3.300 -5.990 1.00 0.00 N ATOM 138 CA CYS A 10 2.059 -4.259 -5.216 1.00 0.00 C ATOM 139 C CYS A 10 2.455 -5.452 -6.077 1.00 0.00 C ATOM 140 O CYS A 10 2.382 -5.395 -7.304 1.00 0.00 O ATOM 141 CB CYS A 10 1.256 -4.742 -4.008 1.00 0.00 C ATOM 142 SG CYS A 10 1.469 -3.576 -2.641 1.00 0.00 S ATOM 0 H CYS A 10 0.306 -3.583 -6.166 1.00 0.00 H new ATOM 0 HA CYS A 10 2.965 -3.759 -4.874 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.201 -4.826 -4.268 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.590 -5.735 -3.709 1.00 0.00 H new ATOM 147 N ALA A 11 2.883 -6.531 -5.428 1.00 0.00 N ATOM 148 CA ALA A 11 3.294 -7.729 -6.148 1.00 0.00 C ATOM 149 C ALA A 11 2.087 -8.596 -6.486 1.00 0.00 C ATOM 150 O ALA A 11 1.015 -8.445 -5.900 1.00 0.00 O ATOM 151 CB ALA A 11 4.285 -8.531 -5.301 1.00 0.00 C ATOM 0 H ALA A 11 2.954 -6.599 -4.413 1.00 0.00 H new ATOM 0 HA ALA A 11 3.774 -7.424 -7.078 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.588 -9.425 -5.845 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.162 -7.919 -5.091 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.811 -8.820 -4.363 1.00 0.00 H new ATOM 157 N THR A 12 2.269 -9.510 -7.434 1.00 0.00 N ATOM 158 CA THR A 12 1.187 -10.399 -7.844 1.00 0.00 C ATOM 159 C THR A 12 0.712 -11.245 -6.669 1.00 0.00 C ATOM 160 O THR A 12 -0.488 -11.429 -6.469 1.00 0.00 O ATOM 161 CB THR A 12 1.660 -11.311 -8.978 1.00 0.00 C ATOM 162 OG1 THR A 12 2.209 -10.518 -10.022 1.00 0.00 O ATOM 163 CG2 THR A 12 0.479 -12.123 -9.508 1.00 0.00 C ATOM 0 H THR A 12 3.149 -9.654 -7.930 1.00 0.00 H new ATOM 0 HA THR A 12 0.355 -9.789 -8.194 1.00 0.00 H new ATOM 0 HB THR A 12 2.423 -11.994 -8.605 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.514 -11.100 -10.749 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.817 -12.772 -10.316 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.065 -12.731 -8.703 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.289 -11.446 -9.884 1.00 0.00 H new ATOM 171 N ARG A 13 1.658 -11.756 -5.897 1.00 0.00 N ATOM 172 CA ARG A 13 1.325 -12.580 -4.743 1.00 0.00 C ATOM 173 C ARG A 13 0.436 -11.810 -3.773 1.00 0.00 C ATOM 174 O ARG A 13 -0.380 -12.399 -3.066 1.00 0.00 O ATOM 175 CB ARG A 13 2.606 -13.015 -4.026 1.00 0.00 C ATOM 176 CG ARG A 13 3.418 -13.949 -4.928 1.00 0.00 C ATOM 177 CD ARG A 13 2.779 -15.340 -4.936 1.00 0.00 C ATOM 178 NE ARG A 13 3.647 -16.289 -5.620 1.00 0.00 N ATOM 179 CZ ARG A 13 4.557 -16.989 -4.950 1.00 0.00 C ATOM 180 NH1 ARG A 13 4.685 -16.830 -3.661 1.00 0.00 N ATOM 181 NH2 ARG A 13 5.324 -17.835 -5.580 1.00 0.00 N ATOM 0 H ARG A 13 2.657 -11.617 -6.046 1.00 0.00 H new ATOM 0 HA ARG A 13 0.785 -13.460 -5.092 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.201 -12.140 -3.764 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.357 -13.522 -3.094 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.456 -13.550 -5.941 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.446 -14.012 -4.571 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.600 -15.672 -3.913 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.809 -15.300 -5.432 1.00 0.00 H new ATOM 0 HE ARG A 13 3.555 -16.418 -6.628 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.086 -16.168 -3.167 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.384 -17.368 -3.148 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.226 -17.960 -6.588 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.022 -18.372 -5.065 1.00 0.00 H new ATOM 195 N GLU A 14 0.603 -10.494 -3.742 1.00 0.00 N ATOM 196 CA GLU A 14 -0.189 -9.656 -2.850 1.00 0.00 C ATOM 197 C GLU A 14 -1.628 -9.554 -3.346 1.00 0.00 C ATOM 198 O GLU A 14 -1.942 -9.982 -4.456 1.00 0.00 O ATOM 199 CB GLU A 14 0.421 -8.258 -2.770 1.00 0.00 C ATOM 200 CG GLU A 14 1.932 -8.346 -2.982 1.00 0.00 C ATOM 201 CD GLU A 14 2.644 -7.293 -2.145 1.00 0.00 C ATOM 202 OE1 GLU A 14 1.962 -6.534 -1.477 1.00 0.00 O ATOM 203 OE2 GLU A 14 3.863 -7.260 -2.183 1.00 0.00 O ATOM 0 H GLU A 14 1.274 -9.987 -4.319 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.188 -10.112 -1.860 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.025 -7.611 -3.525 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.205 -7.811 -1.800 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.287 -9.339 -2.708 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.167 -8.203 -4.037 1.00 0.00 H new ATOM 210 N SER A 15 -2.498 -8.991 -2.512 1.00 0.00 N ATOM 211 CA SER A 15 -3.903 -8.839 -2.875 1.00 0.00 C ATOM 212 C SER A 15 -4.413 -7.466 -2.501 1.00 0.00 C ATOM 213 O SER A 15 -4.223 -7.012 -1.378 1.00 0.00 O ATOM 214 CB SER A 15 -4.732 -9.887 -2.164 1.00 0.00 C ATOM 215 OG SER A 15 -4.258 -10.052 -0.833 1.00 0.00 O ATOM 0 H SER A 15 -2.257 -8.635 -1.587 1.00 0.00 H new ATOM 0 HA SER A 15 -3.990 -8.964 -3.954 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.780 -9.589 -2.153 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.676 -10.834 -2.700 1.00 0.00 H new ATOM 0 HG SER A 15 -3.319 -10.331 -0.852 1.00 0.00 H new ATOM 221 N LEU A 16 -5.079 -6.818 -3.447 1.00 0.00 N ATOM 222 CA LEU A 16 -5.621 -5.482 -3.208 1.00 0.00 C ATOM 223 C LEU A 16 -6.914 -5.555 -2.408 1.00 0.00 C ATOM 224 O LEU A 16 -7.854 -6.250 -2.793 1.00 0.00 O ATOM 225 CB LEU A 16 -5.877 -4.765 -4.543 1.00 0.00 C ATOM 226 CG LEU A 16 -5.020 -3.498 -4.628 1.00 0.00 C ATOM 227 CD1 LEU A 16 -5.496 -2.489 -3.578 1.00 0.00 C ATOM 228 CD2 LEU A 16 -3.552 -3.852 -4.366 1.00 0.00 C ATOM 0 H LEU A 16 -5.257 -7.189 -4.380 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.887 -4.918 -2.632 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.641 -5.430 -5.374 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.932 -4.507 -4.631 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.116 -3.062 -5.623 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.887 -1.587 -3.638 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.540 -2.235 -3.764 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.401 -2.926 -2.584 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.944 -2.950 -4.427 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.455 -4.289 -3.372 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.212 -4.570 -5.113 1.00 0.00 H new ATOM 240 N SER A 17 -6.952 -4.837 -1.291 1.00 0.00 N ATOM 241 CA SER A 17 -8.134 -4.831 -0.439 1.00 0.00 C ATOM 242 C SER A 17 -8.912 -3.528 -0.592 1.00 0.00 C ATOM 243 O SER A 17 -10.108 -3.471 -0.308 1.00 0.00 O ATOM 244 CB SER A 17 -7.718 -5.006 1.020 1.00 0.00 C ATOM 245 OG SER A 17 -7.115 -3.808 1.486 1.00 0.00 O ATOM 0 H SER A 17 -6.184 -4.256 -0.957 1.00 0.00 H new ATOM 0 HA SER A 17 -8.778 -5.657 -0.742 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.587 -5.250 1.631 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.020 -5.838 1.113 1.00 0.00 H new ATOM 0 HG SER A 17 -6.798 -3.282 0.722 1.00 0.00 H new ATOM 251 N GLY A 18 -8.221 -2.483 -1.035 1.00 0.00 N ATOM 252 CA GLY A 18 -8.858 -1.182 -1.209 1.00 0.00 C ATOM 253 C GLY A 18 -7.814 -0.092 -1.428 1.00 0.00 C ATOM 254 O GLY A 18 -6.613 -0.365 -1.446 1.00 0.00 O ATOM 0 H GLY A 18 -7.231 -2.510 -1.278 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.538 -1.216 -2.060 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.458 -0.946 -0.330 1.00 0.00 H new ATOM 258 N VAL A 19 -8.276 1.143 -1.596 1.00 0.00 N ATOM 259 CA VAL A 19 -7.367 2.262 -1.808 1.00 0.00 C ATOM 260 C VAL A 19 -7.103 2.976 -0.485 1.00 0.00 C ATOM 261 O VAL A 19 -8.013 3.541 0.120 1.00 0.00 O ATOM 262 CB VAL A 19 -7.985 3.246 -2.810 1.00 0.00 C ATOM 263 CG1 VAL A 19 -9.016 4.126 -2.097 1.00 0.00 C ATOM 264 CG2 VAL A 19 -6.884 4.127 -3.400 1.00 0.00 C ATOM 0 H VAL A 19 -9.265 1.392 -1.590 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.424 1.885 -2.205 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.476 2.690 -3.609 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.454 4.824 -2.810 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -9.801 3.498 -1.675 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.528 4.683 -1.297 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.321 4.827 -4.112 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.394 4.682 -2.600 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.151 3.501 -3.909 1.00 0.00 H new ATOM 274 N CYS A 20 -5.854 2.946 -0.044 1.00 0.00 N ATOM 275 CA CYS A 20 -5.469 3.589 1.209 1.00 0.00 C ATOM 276 C CYS A 20 -5.435 5.104 1.045 1.00 0.00 C ATOM 277 O CYS A 20 -5.613 5.628 -0.055 1.00 0.00 O ATOM 278 CB CYS A 20 -4.092 3.093 1.632 1.00 0.00 C ATOM 279 SG CYS A 20 -4.244 1.596 2.643 1.00 0.00 S ATOM 0 H CYS A 20 -5.088 2.484 -0.534 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.204 3.336 1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.487 2.884 0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.576 3.870 2.196 1.00 0.00 H new ATOM 284 N GLU A 21 -5.207 5.808 2.149 1.00 0.00 N ATOM 285 CA GLU A 21 -5.152 7.264 2.119 1.00 0.00 C ATOM 286 C GLU A 21 -4.091 7.764 3.094 1.00 0.00 C ATOM 287 O GLU A 21 -4.288 7.734 4.309 1.00 0.00 O ATOM 288 CB GLU A 21 -6.517 7.846 2.494 1.00 0.00 C ATOM 289 CG GLU A 21 -7.533 7.501 1.404 1.00 0.00 C ATOM 290 CD GLU A 21 -8.060 6.085 1.613 1.00 0.00 C ATOM 291 OE1 GLU A 21 -7.552 5.408 2.493 1.00 0.00 O ATOM 292 OE2 GLU A 21 -8.967 5.700 0.893 1.00 0.00 O ATOM 0 H GLU A 21 -5.058 5.396 3.070 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.891 7.588 1.111 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.845 7.444 3.453 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.444 8.927 2.610 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.359 8.212 1.426 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.068 7.584 0.422 1.00 0.00 H new ATOM 299 N ILE A 22 -2.963 8.209 2.554 1.00 0.00 N ATOM 300 CA ILE A 22 -1.868 8.699 3.387 1.00 0.00 C ATOM 301 C ILE A 22 -1.426 10.091 2.943 1.00 0.00 C ATOM 302 O ILE A 22 -1.278 10.357 1.752 1.00 0.00 O ATOM 303 CB ILE A 22 -0.683 7.736 3.300 1.00 0.00 C ATOM 304 CG1 ILE A 22 -1.095 6.362 3.849 1.00 0.00 C ATOM 305 CG2 ILE A 22 0.481 8.285 4.128 1.00 0.00 C ATOM 306 CD1 ILE A 22 -0.090 5.308 3.395 1.00 0.00 C ATOM 0 H ILE A 22 -2.781 8.241 1.551 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.221 8.759 4.417 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.375 7.634 2.259 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.139 6.392 4.938 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.093 6.103 3.497 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.326 7.599 4.067 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.776 9.260 3.740 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.171 8.387 5.168 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.383 4.333 3.785 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.068 5.271 2.306 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.901 5.565 3.769 1.00 0.00 H new ATOM 318 N SER A 23 -1.216 10.976 3.910 1.00 0.00 N ATOM 319 CA SER A 23 -0.787 12.336 3.603 1.00 0.00 C ATOM 320 C SER A 23 -1.808 13.035 2.712 1.00 0.00 C ATOM 321 O SER A 23 -1.479 13.983 1.999 1.00 0.00 O ATOM 322 CB SER A 23 0.570 12.304 2.900 1.00 0.00 C ATOM 323 OG SER A 23 0.373 12.224 1.496 1.00 0.00 O ATOM 0 H SER A 23 -1.334 10.780 4.904 1.00 0.00 H new ATOM 0 HA SER A 23 -0.702 12.891 4.537 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.141 13.199 3.148 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.151 11.449 3.246 1.00 0.00 H new ATOM 0 HG SER A 23 -0.049 11.368 1.273 1.00 0.00 H new ATOM 329 N GLY A 24 -3.047 12.561 2.759 1.00 0.00 N ATOM 330 CA GLY A 24 -4.111 13.148 1.950 1.00 0.00 C ATOM 331 C GLY A 24 -4.077 12.606 0.524 1.00 0.00 C ATOM 332 O GLY A 24 -4.843 13.042 -0.335 1.00 0.00 O ATOM 0 H GLY A 24 -3.340 11.778 3.343 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.079 12.931 2.402 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.004 14.233 1.933 1.00 0.00 H new ATOM 336 N ARG A 25 -3.183 11.651 0.282 1.00 0.00 N ATOM 337 CA ARG A 25 -3.056 11.052 -1.040 1.00 0.00 C ATOM 338 C ARG A 25 -3.586 9.623 -1.037 1.00 0.00 C ATOM 339 O ARG A 25 -3.591 8.956 -0.004 1.00 0.00 O ATOM 340 CB ARG A 25 -1.594 11.062 -1.481 1.00 0.00 C ATOM 341 CG ARG A 25 -1.449 10.262 -2.778 1.00 0.00 C ATOM 342 CD ARG A 25 -0.004 10.337 -3.262 1.00 0.00 C ATOM 343 NE ARG A 25 0.337 11.708 -3.625 1.00 0.00 N ATOM 344 CZ ARG A 25 0.028 12.199 -4.821 1.00 0.00 C ATOM 345 NH1 ARG A 25 -0.587 11.451 -5.697 1.00 0.00 N ATOM 346 NH2 ARG A 25 0.339 13.431 -5.122 1.00 0.00 N ATOM 0 H ARG A 25 -2.540 11.278 0.981 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.647 11.640 -1.742 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.256 12.087 -1.633 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.965 10.631 -0.702 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.735 9.223 -2.611 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.120 10.659 -3.540 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.668 9.983 -2.480 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.133 9.681 -4.122 1.00 0.00 H new ATOM 0 HE ARG A 25 0.821 12.300 -2.950 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.831 10.488 -5.464 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.823 11.829 -6.614 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.819 14.017 -4.439 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.102 13.807 -6.040 1.00 0.00 H new ATOM 360 N LEU A 26 -4.045 9.167 -2.196 1.00 0.00 N ATOM 361 CA LEU A 26 -4.587 7.818 -2.310 1.00 0.00 C ATOM 362 C LEU A 26 -3.462 6.789 -2.383 1.00 0.00 C ATOM 363 O LEU A 26 -2.516 6.936 -3.158 1.00 0.00 O ATOM 364 CB LEU A 26 -5.456 7.712 -3.567 1.00 0.00 C ATOM 365 CG LEU A 26 -6.829 8.335 -3.300 1.00 0.00 C ATOM 366 CD1 LEU A 26 -7.672 7.374 -2.458 1.00 0.00 C ATOM 367 CD2 LEU A 26 -6.652 9.656 -2.545 1.00 0.00 C ATOM 0 H LEU A 26 -4.053 9.705 -3.063 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.192 7.615 -1.427 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.971 8.221 -4.400 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.570 6.667 -3.855 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.333 8.523 -4.248 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -8.649 7.818 -2.268 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.799 6.434 -2.996 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.169 7.184 -1.510 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.629 10.100 -2.355 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.148 9.469 -1.597 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.053 10.341 -3.145 1.00 0.00 H new ATOM 379 N TYR A 27 -3.581 5.742 -1.575 1.00 0.00 N ATOM 380 CA TYR A 27 -2.583 4.678 -1.546 1.00 0.00 C ATOM 381 C TYR A 27 -3.221 3.335 -1.877 1.00 0.00 C ATOM 382 O TYR A 27 -4.435 3.175 -1.785 1.00 0.00 O ATOM 383 CB TYR A 27 -1.921 4.608 -0.179 1.00 0.00 C ATOM 384 CG TYR A 27 -0.730 5.532 -0.143 1.00 0.00 C ATOM 385 CD1 TYR A 27 -0.908 6.916 -0.220 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.560 4.998 -0.035 1.00 0.00 C ATOM 387 CE1 TYR A 27 0.206 7.765 -0.187 1.00 0.00 C ATOM 388 CE2 TYR A 27 1.672 5.849 -0.005 1.00 0.00 C ATOM 389 CZ TYR A 27 1.493 7.232 -0.079 1.00 0.00 C ATOM 390 OH TYR A 27 2.585 8.072 -0.052 1.00 0.00 O ATOM 0 H TYR A 27 -4.360 5.606 -0.930 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.826 4.903 -2.297 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.634 4.888 0.596 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.607 3.586 0.032 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.902 7.330 -0.305 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.698 3.929 0.025 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.069 8.835 -0.245 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.667 5.436 0.075 1.00 0.00 H new ATOM 0 HH TYR A 27 3.405 7.541 0.027 1.00 0.00 H new ATOM 400 N ARG A 28 -2.397 2.374 -2.276 1.00 0.00 N ATOM 401 CA ARG A 28 -2.902 1.051 -2.624 1.00 0.00 C ATOM 402 C ARG A 28 -2.673 0.079 -1.473 1.00 0.00 C ATOM 403 O ARG A 28 -1.563 -0.027 -0.954 1.00 0.00 O ATOM 404 CB ARG A 28 -2.190 0.534 -3.878 1.00 0.00 C ATOM 405 CG ARG A 28 -2.626 1.360 -5.091 1.00 0.00 C ATOM 406 CD ARG A 28 -1.745 2.605 -5.210 1.00 0.00 C ATOM 407 NE ARG A 28 -2.199 3.440 -6.315 1.00 0.00 N ATOM 408 CZ ARG A 28 -1.632 4.614 -6.567 1.00 0.00 C ATOM 409 NH1 ARG A 28 -0.651 5.039 -5.818 1.00 0.00 N ATOM 410 NH2 ARG A 28 -2.057 5.345 -7.560 1.00 0.00 N ATOM 0 H ARG A 28 -1.387 2.483 -2.366 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.972 1.127 -2.819 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.110 0.600 -3.749 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.428 -0.518 -4.037 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.549 0.760 -5.998 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.671 1.651 -4.988 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.777 3.172 -4.280 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.707 2.311 -5.369 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.966 3.117 -6.905 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.320 4.469 -5.039 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.215 5.941 -6.011 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.826 5.015 -8.144 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.621 6.247 -7.753 1.00 0.00 H new ATOM 424 N LEU A 29 -3.729 -0.626 -1.080 1.00 0.00 N ATOM 425 CA LEU A 29 -3.628 -1.587 0.013 1.00 0.00 C ATOM 426 C LEU A 29 -3.553 -3.005 -0.521 1.00 0.00 C ATOM 427 O LEU A 29 -4.550 -3.548 -0.995 1.00 0.00 O ATOM 428 CB LEU A 29 -4.840 -1.456 0.936 1.00 0.00 C ATOM 429 CG LEU A 29 -4.778 -2.525 2.031 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.442 -2.421 2.766 1.00 0.00 C ATOM 431 CD2 LEU A 29 -5.920 -2.302 3.024 1.00 0.00 C ATOM 0 H LEU A 29 -4.657 -0.552 -1.497 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.716 -1.373 0.571 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.860 -0.463 1.385 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.760 -1.565 0.361 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.872 -3.513 1.581 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.396 -3.181 3.546 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.626 -2.575 2.060 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.351 -1.433 3.217 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.877 -3.062 3.804 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.823 -1.314 3.474 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -6.875 -2.371 2.502 1.00 0.00 H new ATOM 443 N CYS A 30 -2.368 -3.610 -0.426 1.00 0.00 N ATOM 444 CA CYS A 30 -2.186 -4.976 -0.901 1.00 0.00 C ATOM 445 C CYS A 30 -1.921 -5.918 0.268 1.00 0.00 C ATOM 446 O CYS A 30 -1.298 -5.521 1.254 1.00 0.00 O ATOM 447 CB CYS A 30 -1.023 -5.041 -1.886 1.00 0.00 C ATOM 448 SG CYS A 30 0.492 -4.436 -1.104 1.00 0.00 S ATOM 0 H CYS A 30 -1.532 -3.180 -0.030 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.101 -5.288 -1.405 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.881 -6.067 -2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.250 -4.442 -2.768 1.00 0.00 H new ATOM 453 N CYS A 31 -2.390 -7.170 0.167 1.00 0.00 N ATOM 454 CA CYS A 31 -2.185 -8.122 1.236 1.00 0.00 C ATOM 455 C CYS A 31 -1.470 -9.357 0.708 1.00 0.00 C ATOM 456 O CYS A 31 -1.794 -9.861 -0.369 1.00 0.00 O ATOM 457 CB CYS A 31 -3.530 -8.517 1.834 1.00 0.00 C ATOM 458 SG CYS A 31 -4.459 -7.033 2.289 1.00 0.00 S ATOM 0 H CYS A 31 -2.905 -7.531 -0.636 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.568 -7.663 2.008 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.099 -9.107 1.115 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.378 -9.145 2.712 1.00 0.00 H new ATOM 463 N ARG A 32 -0.491 -9.836 1.466 1.00 0.00 N ATOM 464 CA ARG A 32 0.269 -11.015 1.057 1.00 0.00 C ATOM 465 C ARG A 32 0.512 -11.941 2.243 1.00 0.00 C ATOM 466 O ARG A 32 1.254 -11.553 3.129 1.00 0.00 O ATOM 467 CB ARG A 32 1.603 -10.585 0.453 1.00 0.00 C ATOM 468 CG ARG A 32 2.414 -9.836 1.505 1.00 0.00 C ATOM 469 CD ARG A 32 3.329 -8.833 0.811 1.00 0.00 C ATOM 470 NE ARG A 32 4.408 -9.520 0.107 1.00 0.00 N ATOM 471 CZ ARG A 32 5.368 -8.841 -0.516 1.00 0.00 C ATOM 472 NH1 ARG A 32 5.361 -7.536 -0.503 1.00 0.00 N ATOM 473 NH2 ARG A 32 6.319 -9.481 -1.139 1.00 0.00 N ATOM 474 OXT ARG A 32 -0.050 -13.025 2.251 1.00 0.00 O ATOM 0 H ARG A 32 -0.205 -9.433 2.358 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.310 -11.558 0.310 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.156 -11.457 0.104 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.434 -9.947 -0.415 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.747 -9.321 2.197 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.004 -10.538 2.094 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.752 -8.234 0.107 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.747 -8.146 1.546 1.00 0.00 H new ATOM 0 HE ARG A 32 4.426 -10.540 0.092 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.619 -7.035 -0.015 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.098 -7.017 -0.981 1.00 0.00 H new ATOM 0 HH21 ARG A 32 6.326 -10.501 -1.148 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.055 -8.961 -1.617 1.00 0.00 H new TER 488 ARG A 32