USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 200 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 17 THR OG1 : rot 25:sc= 0.293 USER MOD Single : A 31 HIS : no HD1:sc= -3.32 X(o=-3.3,f=-2.8!) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 17 -5.010 18.612 -4.172 1.00 0.00 N ATOM 2 CA THR A 17 -4.696 17.184 -4.436 1.00 0.00 C ATOM 3 C THR A 17 -5.568 16.263 -3.591 1.00 0.00 C ATOM 4 O THR A 17 -5.063 15.455 -2.812 1.00 0.00 O ATOM 5 CB THR A 17 -3.215 16.875 -4.145 1.00 0.00 C ATOM 6 OG1 THR A 17 -2.384 17.919 -4.667 1.00 0.00 O ATOM 7 CG2 THR A 17 -2.808 15.543 -4.759 1.00 0.00 C ATOM 0 HA THR A 17 -4.900 17.005 -5.492 1.00 0.00 H new ATOM 0 HB THR A 17 -3.086 16.814 -3.064 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.899 18.751 -4.721 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.758 15.347 -4.540 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.421 14.746 -4.339 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.952 15.581 -5.839 1.00 0.00 H new ATOM 15 N PRO A 18 -6.897 16.376 -3.735 1.00 0.00 N ATOM 16 CA PRO A 18 -7.849 15.552 -2.984 1.00 0.00 C ATOM 17 C PRO A 18 -7.878 14.109 -3.480 1.00 0.00 C ATOM 18 O PRO A 18 -8.097 13.854 -4.665 1.00 0.00 O ATOM 19 CB PRO A 18 -9.190 16.244 -3.246 1.00 0.00 C ATOM 20 CG PRO A 18 -9.018 16.893 -4.576 1.00 0.00 C ATOM 21 CD PRO A 18 -7.574 17.318 -4.645 1.00 0.00 C ATOM 0 HA PRO A 18 -7.592 15.480 -1.927 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.011 15.528 -3.257 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.417 16.977 -2.472 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.260 16.201 -5.382 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.683 17.750 -4.681 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.183 17.248 -5.660 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.443 18.351 -4.324 1.00 0.00 H new ATOM 29 N CYS A 19 -7.656 13.170 -2.566 1.00 0.00 N ATOM 30 CA CYS A 19 -7.656 11.753 -2.911 1.00 0.00 C ATOM 31 C CYS A 19 -9.078 11.238 -3.109 1.00 0.00 C ATOM 32 O CYS A 19 -9.997 12.009 -3.386 1.00 0.00 O ATOM 33 CB CYS A 19 -6.955 10.939 -1.822 1.00 0.00 C ATOM 34 SG CYS A 19 -5.466 11.736 -1.136 1.00 0.00 S ATOM 0 H CYS A 19 -7.474 13.365 -1.581 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.113 11.636 -3.849 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.660 10.754 -1.012 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.678 9.968 -2.232 1.00 0.00 H new ATOM 39 N VAL A 20 -9.250 9.928 -2.963 1.00 0.00 N ATOM 40 CA VAL A 20 -10.556 9.299 -3.121 1.00 0.00 C ATOM 41 C VAL A 20 -10.631 8.004 -2.314 1.00 0.00 C ATOM 42 O VAL A 20 -9.615 7.349 -2.091 1.00 0.00 O ATOM 43 CB VAL A 20 -10.850 8.991 -4.605 1.00 0.00 C ATOM 44 CG1 VAL A 20 -11.251 10.256 -5.349 1.00 0.00 C ATOM 45 CG2 VAL A 20 -9.643 8.341 -5.261 1.00 0.00 C ATOM 0 H VAL A 20 -8.497 9.279 -2.734 1.00 0.00 H new ATOM 0 HA VAL A 20 -11.304 10.001 -2.751 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.685 8.292 -4.652 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.453 10.016 -6.393 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.147 10.678 -4.893 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.440 10.982 -5.295 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -9.867 8.130 -6.307 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.789 9.016 -5.201 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.406 7.410 -4.746 1.00 0.00 H new ATOM 55 N PRO A 21 -11.836 7.615 -1.862 1.00 0.00 N ATOM 56 CA PRO A 21 -12.026 6.395 -1.080 1.00 0.00 C ATOM 57 C PRO A 21 -11.131 5.249 -1.548 1.00 0.00 C ATOM 58 O PRO A 21 -10.845 4.324 -0.789 1.00 0.00 O ATOM 59 CB PRO A 21 -13.497 6.072 -1.325 1.00 0.00 C ATOM 60 CG PRO A 21 -14.148 7.407 -1.464 1.00 0.00 C ATOM 61 CD PRO A 21 -13.112 8.329 -2.072 1.00 0.00 C ATOM 0 HA PRO A 21 -11.766 6.528 -0.030 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -13.628 5.470 -2.224 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.923 5.506 -0.497 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -15.031 7.344 -2.099 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -14.479 7.780 -0.495 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -13.303 8.502 -3.131 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -13.109 9.304 -1.585 1.00 0.00 H new ATOM 69 N ALA A 22 -10.690 5.319 -2.800 1.00 0.00 N ATOM 70 CA ALA A 22 -9.827 4.286 -3.362 1.00 0.00 C ATOM 71 C ALA A 22 -8.388 4.453 -2.884 1.00 0.00 C ATOM 72 O ALA A 22 -7.803 3.534 -2.309 1.00 0.00 O ATOM 73 CB ALA A 22 -9.887 4.316 -4.883 1.00 0.00 C ATOM 0 H ALA A 22 -10.915 6.078 -3.443 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.188 3.318 -3.015 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.238 3.540 -5.288 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.912 4.140 -5.210 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.554 5.290 -5.241 1.00 0.00 H new ATOM 79 N GLU A 23 -7.822 5.634 -3.123 1.00 0.00 N ATOM 80 CA GLU A 23 -6.449 5.928 -2.715 1.00 0.00 C ATOM 81 C GLU A 23 -6.430 6.848 -1.499 1.00 0.00 C ATOM 82 O GLU A 23 -7.188 7.816 -1.429 1.00 0.00 O ATOM 83 CB GLU A 23 -5.677 6.573 -3.868 1.00 0.00 C ATOM 84 CG GLU A 23 -6.448 7.675 -4.578 1.00 0.00 C ATOM 85 CD GLU A 23 -5.552 8.568 -5.414 1.00 0.00 C ATOM 86 OE1 GLU A 23 -4.455 8.112 -5.800 1.00 0.00 O ATOM 87 OE2 GLU A 23 -5.947 9.720 -5.683 1.00 0.00 O ATOM 0 H GLU A 23 -8.293 6.404 -3.598 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.967 4.988 -2.447 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.744 6.984 -3.484 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.412 5.803 -4.592 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.208 7.227 -5.218 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.971 8.281 -3.839 1.00 0.00 H new ATOM 94 N CYS A 24 -5.560 6.538 -0.542 1.00 0.00 N ATOM 95 CA CYS A 24 -5.439 7.334 0.677 1.00 0.00 C ATOM 96 C CYS A 24 -4.214 8.240 0.616 1.00 0.00 C ATOM 97 O CYS A 24 -3.296 8.009 -0.171 1.00 0.00 O ATOM 98 CB CYS A 24 -5.349 6.418 1.899 1.00 0.00 C ATOM 99 SG CYS A 24 -6.803 5.344 2.133 1.00 0.00 S ATOM 0 H CYS A 24 -4.927 5.740 -0.587 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.327 7.960 0.763 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.460 5.793 1.807 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.216 7.031 2.790 1.00 0.00 H new ATOM 104 N PHE A 25 -4.207 9.271 1.455 1.00 0.00 N ATOM 105 CA PHE A 25 -3.095 10.213 1.500 1.00 0.00 C ATOM 106 C PHE A 25 -1.814 9.519 1.951 1.00 0.00 C ATOM 107 O PHE A 25 -1.857 8.528 2.678 1.00 0.00 O ATOM 108 CB PHE A 25 -3.423 11.373 2.445 1.00 0.00 C ATOM 109 CG PHE A 25 -2.419 12.492 2.397 1.00 0.00 C ATOM 110 CD1 PHE A 25 -2.202 13.193 1.221 1.00 0.00 C ATOM 111 CD2 PHE A 25 -1.694 12.846 3.526 1.00 0.00 C ATOM 112 CE1 PHE A 25 -1.283 14.224 1.171 1.00 0.00 C ATOM 113 CE2 PHE A 25 -0.773 13.876 3.481 1.00 0.00 C ATOM 114 CZ PHE A 25 -0.568 14.565 2.302 1.00 0.00 C ATOM 0 H PHE A 25 -4.959 9.475 2.113 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.939 10.605 0.495 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.407 11.768 2.193 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.483 10.994 3.465 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -2.758 12.930 0.333 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -1.851 12.311 4.451 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.124 14.762 0.248 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.215 14.141 4.367 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.151 15.370 2.265 1.00 0.00 H new ATOM 124 N ASP A 26 -0.673 10.045 1.513 1.00 0.00 N ATOM 125 CA ASP A 26 0.621 9.472 1.872 1.00 0.00 C ATOM 126 C ASP A 26 1.725 10.521 1.796 1.00 0.00 C ATOM 127 O ASP A 26 1.857 11.229 0.797 1.00 0.00 O ATOM 128 CB ASP A 26 0.952 8.298 0.949 1.00 0.00 C ATOM 129 CG ASP A 26 2.181 7.536 1.401 1.00 0.00 C ATOM 130 OD1 ASP A 26 3.042 8.143 2.072 1.00 0.00 O ATOM 131 OD2 ASP A 26 2.284 6.332 1.086 1.00 0.00 O ATOM 0 H ASP A 26 -0.618 10.866 0.910 1.00 0.00 H new ATOM 0 HA ASP A 26 0.559 9.114 2.900 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.101 7.619 0.910 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.110 8.669 -0.064 1.00 0.00 H new ATOM 136 N LEU A 27 2.517 10.615 2.861 1.00 0.00 N ATOM 137 CA LEU A 27 3.613 11.578 2.921 1.00 0.00 C ATOM 138 C LEU A 27 4.890 10.989 2.330 1.00 0.00 C ATOM 139 O LEU A 27 5.732 11.713 1.799 1.00 0.00 O ATOM 140 CB LEU A 27 3.863 12.007 4.369 1.00 0.00 C ATOM 141 CG LEU A 27 2.714 12.773 5.029 1.00 0.00 C ATOM 142 CD1 LEU A 27 2.499 14.116 4.346 1.00 0.00 C ATOM 143 CD2 LEU A 27 1.435 11.947 5.001 1.00 0.00 C ATOM 0 H LEU A 27 2.420 10.036 3.695 1.00 0.00 H new ATOM 0 HA LEU A 27 3.328 12.450 2.332 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.074 11.118 4.963 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.757 12.630 4.397 1.00 0.00 H new ATOM 0 HG LEU A 27 2.981 12.959 6.069 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.678 14.644 4.831 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.408 14.712 4.422 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.257 13.955 3.295 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.629 12.508 5.475 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.166 11.728 3.968 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.593 11.013 5.541 1.00 0.00 H new ATOM 155 N LEU A 28 5.029 9.670 2.430 1.00 0.00 N ATOM 156 CA LEU A 28 6.205 8.983 1.908 1.00 0.00 C ATOM 157 C LEU A 28 6.354 9.214 0.407 1.00 0.00 C ATOM 158 O LEU A 28 7.402 8.926 -0.172 1.00 0.00 O ATOM 159 CB LEU A 28 6.117 7.484 2.200 1.00 0.00 C ATOM 160 CG LEU A 28 6.270 7.096 3.674 1.00 0.00 C ATOM 161 CD1 LEU A 28 7.679 7.393 4.168 1.00 0.00 C ATOM 162 CD2 LEU A 28 5.240 7.825 4.525 1.00 0.00 C ATOM 0 H LEU A 28 4.342 9.056 2.868 1.00 0.00 H new ATOM 0 HA LEU A 28 7.083 9.393 2.407 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.155 7.116 1.842 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.888 6.972 1.624 1.00 0.00 H new ATOM 0 HG LEU A 28 6.098 6.024 3.765 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.764 7.109 5.217 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.399 6.824 3.579 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.885 8.458 4.062 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.362 7.538 5.569 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.382 8.901 4.425 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.237 7.558 4.191 1.00 0.00 H new ATOM 174 N VAL A 29 5.300 9.732 -0.218 1.00 0.00 N ATOM 175 CA VAL A 29 5.313 10.001 -1.654 1.00 0.00 C ATOM 176 C VAL A 29 4.785 11.401 -1.956 1.00 0.00 C ATOM 177 O VAL A 29 4.766 11.834 -3.108 1.00 0.00 O ATOM 178 CB VAL A 29 4.477 8.965 -2.427 1.00 0.00 C ATOM 179 CG1 VAL A 29 5.219 7.640 -2.517 1.00 0.00 C ATOM 180 CG2 VAL A 29 3.118 8.777 -1.771 1.00 0.00 C ATOM 0 H VAL A 29 4.425 9.974 0.247 1.00 0.00 H new ATOM 0 HA VAL A 29 6.351 9.932 -1.981 1.00 0.00 H new ATOM 0 HB VAL A 29 4.318 9.337 -3.439 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.613 6.920 -3.067 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.166 7.788 -3.036 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.411 7.261 -1.513 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.542 8.041 -2.332 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.253 8.428 -0.747 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.583 9.727 -1.763 1.00 0.00 H new ATOM 190 N ARG A 30 4.368 12.105 -0.909 1.00 0.00 N ATOM 191 CA ARG A 30 3.850 13.464 -1.044 1.00 0.00 C ATOM 192 C ARG A 30 2.597 13.514 -1.917 1.00 0.00 C ATOM 193 O ARG A 30 2.373 14.491 -2.632 1.00 0.00 O ATOM 194 CB ARG A 30 4.923 14.389 -1.624 1.00 0.00 C ATOM 195 CG ARG A 30 6.192 14.457 -0.787 1.00 0.00 C ATOM 196 CD ARG A 30 7.027 13.189 -0.915 1.00 0.00 C ATOM 197 NE ARG A 30 8.426 13.421 -0.567 1.00 0.00 N ATOM 198 CZ ARG A 30 9.333 13.873 -1.426 1.00 0.00 C ATOM 199 NH1 ARG A 30 8.987 14.142 -2.679 1.00 0.00 N ATOM 200 NH2 ARG A 30 10.586 14.059 -1.035 1.00 0.00 N ATOM 0 H ARG A 30 4.379 11.755 0.049 1.00 0.00 H new ATOM 0 HA ARG A 30 3.576 13.805 -0.046 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.179 14.049 -2.628 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.510 15.393 -1.723 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.786 15.316 -1.098 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.929 14.614 0.259 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.615 12.416 -0.266 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.964 12.815 -1.937 1.00 0.00 H new ATOM 0 HE ARG A 30 8.723 13.225 0.389 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.024 14.002 -2.983 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.684 14.489 -3.337 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.856 13.855 -0.073 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.280 14.406 -1.697 1.00 0.00 H new ATOM 214 N HIS A 31 1.774 12.471 -1.847 1.00 0.00 N ATOM 215 CA HIS A 31 0.540 12.426 -2.627 1.00 0.00 C ATOM 216 C HIS A 31 -0.311 11.218 -2.249 1.00 0.00 C ATOM 217 O HIS A 31 0.019 10.478 -1.322 1.00 0.00 O ATOM 218 CB HIS A 31 0.841 12.418 -4.130 1.00 0.00 C ATOM 219 CG HIS A 31 1.678 11.263 -4.586 1.00 0.00 C ATOM 220 ND1 HIS A 31 2.771 11.390 -5.414 1.00 0.00 N ATOM 221 CD2 HIS A 31 1.555 9.935 -4.333 1.00 0.00 C ATOM 222 CE1 HIS A 31 3.265 10.165 -5.635 1.00 0.00 C ATOM 223 NE2 HIS A 31 2.564 9.246 -5.001 1.00 0.00 N ATOM 0 H HIS A 31 1.937 11.651 -1.263 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.028 13.327 -2.394 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.102 12.407 -4.677 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.350 13.346 -4.391 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.795 9.484 -3.712 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.126 9.957 -6.253 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.727 8.239 -5.000 1.00 0.00 H new ATOM 231 N CYS A 32 -1.415 11.029 -2.968 1.00 0.00 N ATOM 232 CA CYS A 32 -2.325 9.918 -2.704 1.00 0.00 C ATOM 233 C CYS A 32 -1.867 8.640 -3.399 1.00 0.00 C ATOM 234 O CYS A 32 -1.263 8.683 -4.471 1.00 0.00 O ATOM 235 CB CYS A 32 -3.741 10.274 -3.162 1.00 0.00 C ATOM 236 SG CYS A 32 -4.254 11.973 -2.748 1.00 0.00 S ATOM 0 H CYS A 32 -1.701 11.632 -3.739 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.323 9.739 -1.629 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.806 10.139 -4.242 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.444 9.574 -2.710 1.00 0.00 H new ATOM 241 N VAL A 33 -2.172 7.501 -2.781 1.00 0.00 N ATOM 242 CA VAL A 33 -1.808 6.198 -3.328 1.00 0.00 C ATOM 243 C VAL A 33 -2.867 5.155 -2.977 1.00 0.00 C ATOM 244 O VAL A 33 -3.668 5.354 -2.065 1.00 0.00 O ATOM 245 CB VAL A 33 -0.437 5.725 -2.796 1.00 0.00 C ATOM 246 CG1 VAL A 33 0.692 6.212 -3.694 1.00 0.00 C ATOM 247 CG2 VAL A 33 -0.231 6.201 -1.365 1.00 0.00 C ATOM 0 H VAL A 33 -2.674 7.456 -1.894 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.745 6.308 -4.411 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.425 4.635 -2.803 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.647 5.866 -3.298 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.552 5.818 -4.701 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.686 7.301 -3.727 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.739 5.860 -1.004 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.267 7.290 -1.335 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.018 5.794 -0.730 1.00 0.00 H new ATOM 257 N ALA A 34 -2.863 4.043 -3.704 1.00 0.00 N ATOM 258 CA ALA A 34 -3.824 2.972 -3.464 1.00 0.00 C ATOM 259 C ALA A 34 -3.776 2.511 -2.011 1.00 0.00 C ATOM 260 O ALA A 34 -2.842 1.822 -1.600 1.00 0.00 O ATOM 261 CB ALA A 34 -3.557 1.804 -4.400 1.00 0.00 C ATOM 0 H ALA A 34 -2.207 3.860 -4.463 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.823 3.360 -3.663 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.282 1.012 -4.210 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.648 2.138 -5.434 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.550 1.423 -4.229 1.00 0.00 H new ATOM 267 N CYS A 35 -4.786 2.896 -1.237 1.00 0.00 N ATOM 268 CA CYS A 35 -4.856 2.523 0.172 1.00 0.00 C ATOM 269 C CYS A 35 -4.421 1.074 0.375 1.00 0.00 C ATOM 270 O CYS A 35 -5.196 0.146 0.149 1.00 0.00 O ATOM 271 CB CYS A 35 -6.277 2.720 0.704 1.00 0.00 C ATOM 272 SG CYS A 35 -6.977 4.366 0.362 1.00 0.00 S ATOM 0 H CYS A 35 -5.567 3.466 -1.561 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.175 3.169 0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.926 1.962 0.265 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.277 2.554 1.781 1.00 0.00 H new ATOM 277 N GLY A 36 -3.175 0.891 0.807 1.00 0.00 N ATOM 278 CA GLY A 36 -2.649 -0.445 1.039 1.00 0.00 C ATOM 279 C GLY A 36 -1.317 -0.670 0.350 1.00 0.00 C ATOM 280 O GLY A 36 -0.339 -1.061 0.988 1.00 0.00 O ATOM 0 H GLY A 36 -2.518 1.647 1.001 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.532 -0.605 2.111 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.368 -1.183 0.683 1.00 0.00 H new ATOM 284 N LEU A 37 -1.281 -0.425 -0.957 1.00 0.00 N ATOM 285 CA LEU A 37 -0.062 -0.604 -1.737 1.00 0.00 C ATOM 286 C LEU A 37 0.467 -2.030 -1.608 1.00 0.00 C ATOM 287 O LEU A 37 1.491 -2.378 -2.194 1.00 0.00 O ATOM 288 CB LEU A 37 1.011 0.392 -1.290 1.00 0.00 C ATOM 289 CG LEU A 37 0.701 1.863 -1.598 1.00 0.00 C ATOM 290 CD1 LEU A 37 -0.118 2.485 -0.476 1.00 0.00 C ATOM 291 CD2 LEU A 37 1.986 2.649 -1.817 1.00 0.00 C ATOM 0 H LEU A 37 -2.083 -0.102 -1.498 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.305 -0.419 -2.783 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.159 0.285 -0.215 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.953 0.127 -1.770 1.00 0.00 H new ATOM 0 HG LEU A 37 0.114 1.902 -2.516 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.327 3.528 -0.713 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.057 1.942 -0.367 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.443 2.431 0.457 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.744 3.689 -2.034 1.00 0.00 H new ATOM 0 HD22 LEU A 37 2.601 2.599 -0.918 1.00 0.00 H new ATOM 0 HD23 LEU A 37 2.535 2.222 -2.656 1.00 0.00 H new ATOM 303 N LEU A 38 -0.241 -2.852 -0.838 1.00 0.00 N ATOM 304 CA LEU A 38 0.152 -4.243 -0.629 1.00 0.00 C ATOM 305 C LEU A 38 -1.072 -5.154 -0.626 1.00 0.00 C ATOM 306 O LEU A 38 -2.139 -4.776 -1.110 1.00 0.00 O ATOM 307 CB LEU A 38 0.911 -4.386 0.692 1.00 0.00 C ATOM 308 CG LEU A 38 2.171 -3.525 0.813 1.00 0.00 C ATOM 309 CD1 LEU A 38 2.657 -3.491 2.254 1.00 0.00 C ATOM 310 CD2 LEU A 38 3.265 -4.046 -0.108 1.00 0.00 C ATOM 0 H LEU A 38 -1.092 -2.578 -0.347 1.00 0.00 H new ATOM 0 HA LEU A 38 0.805 -4.540 -1.449 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.237 -4.133 1.510 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.190 -5.432 0.821 1.00 0.00 H new ATOM 0 HG LEU A 38 1.923 -2.508 0.510 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.553 -2.874 2.321 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.879 -3.070 2.891 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.888 -4.504 2.584 1.00 0.00 H new ATOM 0 HD21 LEU A 38 4.153 -3.421 -0.008 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.511 -5.072 0.164 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.916 -4.018 -1.140 1.00 0.00 H new ATOM 322 N ARG A 39 -0.912 -6.355 -0.078 1.00 0.00 N ATOM 323 CA ARG A 39 -2.008 -7.315 -0.013 1.00 0.00 C ATOM 324 C ARG A 39 -1.742 -8.378 1.051 1.00 0.00 C ATOM 325 O ARG A 39 -0.735 -9.085 1.003 1.00 0.00 O ATOM 326 CB ARG A 39 -2.234 -7.965 -1.386 1.00 0.00 C ATOM 327 CG ARG A 39 -1.315 -9.141 -1.693 1.00 0.00 C ATOM 328 CD ARG A 39 0.152 -8.734 -1.682 1.00 0.00 C ATOM 329 NE ARG A 39 1.040 -9.892 -1.706 1.00 0.00 N ATOM 330 CZ ARG A 39 1.315 -10.586 -2.805 1.00 0.00 C ATOM 331 NH1 ARG A 39 0.774 -10.238 -3.964 1.00 0.00 N ATOM 332 NH2 ARG A 39 2.132 -11.629 -2.745 1.00 0.00 N ATOM 0 H ARG A 39 -0.036 -6.686 0.326 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.914 -6.778 0.269 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.268 -8.304 -1.446 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.102 -7.207 -2.158 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.478 -9.930 -0.959 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.569 -9.555 -2.669 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.359 -8.100 -2.544 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.357 -8.138 -0.792 1.00 0.00 H new ATOM 0 HE ARG A 39 1.474 -10.185 -0.830 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.145 -9.436 -4.013 1.00 0.00 H new ATOM 0 HH12 ARG A 39 0.986 -10.772 -4.807 1.00 0.00 H new ATOM 0 HH21 ARG A 39 2.550 -11.899 -1.855 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.342 -12.161 -3.589 1.00 0.00 H new ATOM 346 N THR A 40 -2.655 -8.480 2.014 1.00 0.00 N ATOM 347 CA THR A 40 -2.536 -9.450 3.101 1.00 0.00 C ATOM 348 C THR A 40 -1.076 -9.758 3.425 1.00 0.00 C ATOM 349 O THR A 40 -0.616 -10.887 3.250 1.00 0.00 O ATOM 350 CB THR A 40 -3.258 -10.766 2.756 1.00 0.00 C ATOM 351 OG1 THR A 40 -4.552 -10.487 2.208 1.00 0.00 O ATOM 352 CG2 THR A 40 -3.404 -11.640 3.993 1.00 0.00 C ATOM 0 H THR A 40 -3.491 -7.898 2.064 1.00 0.00 H new ATOM 0 HA THR A 40 -3.005 -8.996 3.974 1.00 0.00 H new ATOM 0 HB THR A 40 -2.660 -11.301 2.018 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.003 -11.329 1.990 1.00 0.00 H new ATOM 0 HG21 THR A 40 -3.917 -12.564 3.727 1.00 0.00 H new ATOM 0 HG22 THR A 40 -2.417 -11.874 4.392 1.00 0.00 H new ATOM 0 HG23 THR A 40 -3.983 -11.108 4.748 1.00 0.00 H new ATOM 360 N PRO A 41 -0.328 -8.753 3.907 1.00 0.00 N ATOM 361 CA PRO A 41 1.085 -8.917 4.259 1.00 0.00 C ATOM 362 C PRO A 41 1.321 -10.131 5.153 1.00 0.00 C ATOM 363 O PRO A 41 1.089 -10.079 6.362 1.00 0.00 O ATOM 364 CB PRO A 41 1.414 -7.620 5.004 1.00 0.00 C ATOM 365 CG PRO A 41 0.463 -6.620 4.445 1.00 0.00 C ATOM 366 CD PRO A 41 -0.804 -7.378 4.146 1.00 0.00 C ATOM 0 HA PRO A 41 1.711 -9.089 3.383 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.282 -7.735 6.080 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.449 -7.319 4.840 1.00 0.00 H new ATOM 0 HG2 PRO A 41 0.278 -5.816 5.157 1.00 0.00 H new ATOM 0 HG3 PRO A 41 0.865 -6.160 3.542 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.505 -7.334 4.979 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -1.319 -6.973 3.275 1.00 0.00 H new ATOM 374 N ARG A 42 1.782 -11.224 4.552 1.00 0.00 N ATOM 375 CA ARG A 42 2.048 -12.450 5.295 1.00 0.00 C ATOM 376 C ARG A 42 2.929 -13.396 4.485 1.00 0.00 C ATOM 377 O ARG A 42 4.130 -13.509 4.809 1.00 0.00 O ATOM 378 CB ARG A 42 0.733 -13.143 5.663 1.00 0.00 C ATOM 379 CG ARG A 42 0.849 -14.071 6.860 1.00 0.00 C ATOM 380 CD ARG A 42 1.782 -15.238 6.577 1.00 0.00 C ATOM 381 NE ARG A 42 3.187 -14.860 6.712 1.00 0.00 N ATOM 382 CZ ARG A 42 4.136 -15.690 7.132 1.00 0.00 C ATOM 383 NH1 ARG A 42 3.833 -16.940 7.456 1.00 0.00 N ATOM 384 NH2 ARG A 42 5.391 -15.271 7.229 1.00 0.00 N ATOM 0 H ARG A 42 1.979 -11.285 3.553 1.00 0.00 H new ATOM 0 HA ARG A 42 2.578 -12.185 6.210 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -0.021 -12.385 5.873 1.00 0.00 H new ATOM 0 HB3 ARG A 42 0.380 -13.714 4.804 1.00 0.00 H new ATOM 0 HG2 ARG A 42 1.216 -13.511 7.720 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -0.138 -14.450 7.124 1.00 0.00 H new ATOM 0 HD2 ARG A 42 1.559 -16.055 7.263 1.00 0.00 H new ATOM 0 HD3 ARG A 42 1.602 -15.610 5.568 1.00 0.00 H new ATOM 0 HE ARG A 42 3.454 -13.906 6.470 1.00 0.00 H new ATOM 0 HH11 ARG A 42 2.869 -17.266 7.383 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.564 -17.575 7.778 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.629 -14.311 6.981 1.00 0.00 H new ATOM 0 HH22 ARG A 42 6.118 -15.909 7.552 1.00 0.00 H new TER 398 ARG A 42