USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 239 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 Set 1.1: A 20 LYS NZ :NH3+ 152:sc= 0.48 (180deg=0) USER MOD Set 1.2: A 31 TYR OH : rot 30:sc= 0.439 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.0704 X(o=-0.07,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 17.185 33.107 20.692 1.00 0.00 N ATOM 2 CA ALA A 1 17.159 31.677 20.335 1.00 0.00 C ATOM 3 C ALA A 1 17.667 31.435 18.911 1.00 0.00 C ATOM 4 O ALA A 1 18.790 30.951 18.774 1.00 0.00 O ATOM 5 CB ALA A 1 15.789 31.034 20.589 1.00 0.00 C ATOM 0 H1 ALA A 1 16.834 33.229 21.663 1.00 0.00 H new ATOM 0 H2 ALA A 1 18.160 33.463 20.629 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.579 33.640 20.035 1.00 0.00 H new ATOM 0 HA ALA A 1 17.856 31.173 21.005 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.824 29.981 20.310 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.537 31.121 21.646 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.032 31.543 19.992 1.00 0.00 H new ATOM 13 N PHE A 2 16.908 31.754 17.847 1.00 0.00 N ATOM 14 CA PHE A 2 17.336 31.474 16.461 1.00 0.00 C ATOM 15 C PHE A 2 18.677 32.152 16.116 1.00 0.00 C ATOM 16 O PHE A 2 18.823 33.363 16.328 1.00 0.00 O ATOM 17 CB PHE A 2 16.283 31.944 15.441 1.00 0.00 C ATOM 18 CG PHE A 2 14.859 31.468 15.652 1.00 0.00 C ATOM 19 CD1 PHE A 2 14.448 30.213 15.166 1.00 0.00 C ATOM 20 CD2 PHE A 2 13.921 32.321 16.263 1.00 0.00 C ATOM 21 CE1 PHE A 2 13.098 29.828 15.266 1.00 0.00 C ATOM 22 CE2 PHE A 2 12.578 31.928 16.379 1.00 0.00 C ATOM 23 CZ PHE A 2 12.161 30.690 15.860 1.00 0.00 C ATOM 0 H PHE A 2 15.996 32.205 17.918 1.00 0.00 H new ATOM 0 HA PHE A 2 17.456 30.392 16.401 1.00 0.00 H new ATOM 0 HB2 PHE A 2 16.279 33.034 15.437 1.00 0.00 H new ATOM 0 HB3 PHE A 2 16.604 31.623 14.450 1.00 0.00 H new ATOM 0 HD1 PHE A 2 15.168 29.546 14.716 1.00 0.00 H new ATOM 0 HD2 PHE A 2 14.235 33.281 16.644 1.00 0.00 H new ATOM 0 HE1 PHE A 2 12.782 28.868 14.885 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.866 32.577 16.867 1.00 0.00 H new ATOM 0 HZ PHE A 2 11.122 30.402 15.918 1.00 0.00 H new ATOM 33 N CYS A 3 19.635 31.404 15.562 1.00 0.00 N ATOM 34 CA CYS A 3 20.911 31.959 15.085 1.00 0.00 C ATOM 35 C CYS A 3 20.767 32.673 13.722 1.00 0.00 C ATOM 36 O CYS A 3 19.807 32.441 12.984 1.00 0.00 O ATOM 37 CB CYS A 3 21.964 30.843 15.027 1.00 0.00 C ATOM 38 SG CYS A 3 21.691 29.596 13.744 1.00 0.00 S ATOM 0 H CYS A 3 19.551 30.396 15.430 1.00 0.00 H new ATOM 0 HA CYS A 3 21.237 32.722 15.792 1.00 0.00 H new ATOM 0 HB2 CYS A 3 22.943 31.296 14.869 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.996 30.344 15.996 1.00 0.00 H new ATOM 43 N ASN A 4 21.734 33.528 13.372 1.00 0.00 N ATOM 44 CA ASN A 4 21.770 34.277 12.113 1.00 0.00 C ATOM 45 C ASN A 4 23.198 34.459 11.599 1.00 0.00 C ATOM 46 O ASN A 4 24.061 34.966 12.311 1.00 0.00 O ATOM 47 CB ASN A 4 21.091 35.642 12.318 1.00 0.00 C ATOM 48 CG ASN A 4 19.621 35.576 11.989 1.00 0.00 C ATOM 49 OD1 ASN A 4 18.743 35.713 12.835 1.00 0.00 O ATOM 50 ND2 ASN A 4 19.319 35.320 10.742 1.00 0.00 N ATOM 0 H ASN A 4 22.534 33.723 13.973 1.00 0.00 H new ATOM 0 HA ASN A 4 21.231 33.706 11.357 1.00 0.00 H new ATOM 0 HB2 ASN A 4 21.221 35.964 13.351 1.00 0.00 H new ATOM 0 HB3 ASN A 4 21.574 36.389 11.688 1.00 0.00 H new ATOM 0 HD21 ASN A 4 18.342 35.232 10.462 1.00 0.00 H new ATOM 0 HD22 ASN A 4 20.060 35.209 10.050 1.00 0.00 H new ATOM 57 N LEU A 5 23.459 34.084 10.347 1.00 0.00 N ATOM 58 CA LEU A 5 24.812 34.031 9.792 1.00 0.00 C ATOM 59 C LEU A 5 25.461 35.412 9.638 1.00 0.00 C ATOM 60 O LEU A 5 26.649 35.543 9.927 1.00 0.00 O ATOM 61 CB LEU A 5 24.776 33.271 8.461 1.00 0.00 C ATOM 62 CG LEU A 5 24.308 31.807 8.583 1.00 0.00 C ATOM 63 CD1 LEU A 5 24.176 31.188 7.196 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.273 30.943 9.398 1.00 0.00 C ATOM 0 H LEU A 5 22.734 33.807 9.685 1.00 0.00 H new ATOM 0 HA LEU A 5 25.445 33.499 10.503 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.114 33.796 7.773 1.00 0.00 H new ATOM 0 HB3 LEU A 5 25.772 33.287 8.019 1.00 0.00 H new ATOM 0 HG LEU A 5 23.348 31.831 9.100 1.00 0.00 H new ATOM 0 HD11 LEU A 5 23.845 30.154 7.289 1.00 0.00 H new ATOM 0 HD12 LEU A 5 23.447 31.751 6.614 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.142 31.216 6.692 1.00 0.00 H new ATOM 0 HD21 LEU A 5 24.892 29.923 9.450 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.252 30.941 8.919 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.363 31.349 10.406 1.00 0.00 H new ATOM 76 N ARG A 6 24.712 36.460 9.263 1.00 0.00 N ATOM 77 CA ARG A 6 25.270 37.821 9.130 1.00 0.00 C ATOM 78 C ARG A 6 25.754 38.364 10.479 1.00 0.00 C ATOM 79 O ARG A 6 26.862 38.902 10.557 1.00 0.00 O ATOM 80 CB ARG A 6 24.239 38.752 8.465 1.00 0.00 C ATOM 81 CG ARG A 6 24.816 40.145 8.174 1.00 0.00 C ATOM 82 CD ARG A 6 23.815 41.039 7.432 1.00 0.00 C ATOM 83 NE ARG A 6 24.318 42.423 7.338 1.00 0.00 N ATOM 84 CZ ARG A 6 24.972 42.998 6.344 1.00 0.00 C ATOM 85 NH1 ARG A 6 25.308 42.375 5.257 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 25.326 44.246 6.413 1.00 0.00 N ATOM 0 H ARG A 6 23.718 36.394 9.046 1.00 0.00 H new ATOM 0 HA ARG A 6 26.147 37.776 8.484 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.894 38.302 7.534 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.369 38.850 9.114 1.00 0.00 H new ATOM 0 HG2 ARG A 6 25.102 40.622 9.112 1.00 0.00 H new ATOM 0 HG3 ARG A 6 25.723 40.044 7.578 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.638 40.643 6.432 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.857 41.030 7.952 1.00 0.00 H new ATOM 0 HE ARG A 6 24.137 43.015 8.149 1.00 0.00 H new ATOM 0 HH11 ARG A 6 25.067 41.391 5.138 1.00 0.00 H new ATOM 0 HH12 ARG A 6 25.813 42.869 4.521 1.00 0.00 H new ATOM 0 HH21 ARG A 6 25.100 44.795 7.242 1.00 0.00 H new ATOM 0 HH22 ARG A 6 25.830 44.677 5.638 1.00 0.00 H new ATOM 100 N ARG A 7 24.956 38.154 11.536 1.00 0.00 N ATOM 101 CA ARG A 7 25.259 38.509 12.936 1.00 0.00 C ATOM 102 C ARG A 7 26.347 37.619 13.540 1.00 0.00 C ATOM 103 O ARG A 7 27.245 38.128 14.203 1.00 0.00 O ATOM 104 CB ARG A 7 23.950 38.424 13.741 1.00 0.00 C ATOM 105 CG ARG A 7 24.007 38.926 15.196 1.00 0.00 C ATOM 106 CD ARG A 7 24.275 40.431 15.341 1.00 0.00 C ATOM 107 NE ARG A 7 24.081 40.877 16.739 1.00 0.00 N ATOM 108 CZ ARG A 7 23.102 41.629 17.220 1.00 0.00 C ATOM 109 NH1 ARG A 7 22.183 42.185 16.485 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 22.998 41.864 18.494 1.00 0.00 N ATOM 0 H ARG A 7 24.041 37.713 11.437 1.00 0.00 H new ATOM 0 HA ARG A 7 25.657 39.523 12.972 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.186 38.994 13.212 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.622 37.385 13.751 1.00 0.00 H new ATOM 0 HG2 ARG A 7 23.062 38.689 15.686 1.00 0.00 H new ATOM 0 HG3 ARG A 7 24.787 38.378 15.726 1.00 0.00 H new ATOM 0 HD2 ARG A 7 25.294 40.654 15.023 1.00 0.00 H new ATOM 0 HD3 ARG A 7 23.607 40.987 14.683 1.00 0.00 H new ATOM 0 HE ARG A 7 24.784 40.569 17.411 1.00 0.00 H new ATOM 0 HH11 ARG A 7 22.189 42.053 15.474 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.456 42.753 16.920 1.00 0.00 H new ATOM 0 HH21 ARG A 7 23.677 41.467 19.143 1.00 0.00 H new ATOM 0 HH22 ARG A 7 22.237 42.446 18.845 1.00 0.00 H new ATOM 124 N CYS A 8 26.322 36.322 13.244 1.00 0.00 N ATOM 125 CA CYS A 8 27.343 35.365 13.673 1.00 0.00 C ATOM 126 C CYS A 8 28.716 35.710 13.066 1.00 0.00 C ATOM 127 O CYS A 8 29.721 35.752 13.775 1.00 0.00 O ATOM 128 CB CYS A 8 26.860 33.956 13.295 1.00 0.00 C ATOM 129 SG CYS A 8 27.942 32.581 13.765 1.00 0.00 S ATOM 0 H CYS A 8 25.579 35.897 12.689 1.00 0.00 H new ATOM 0 HA CYS A 8 27.482 35.410 14.753 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.884 33.795 13.753 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.715 33.923 12.215 1.00 0.00 H new ATOM 134 N GLU A 9 28.771 36.071 11.777 1.00 0.00 N ATOM 135 CA GLU A 9 30.004 36.544 11.135 1.00 0.00 C ATOM 136 C GLU A 9 30.529 37.839 11.771 1.00 0.00 C ATOM 137 O GLU A 9 31.733 37.946 12.001 1.00 0.00 O ATOM 138 CB GLU A 9 29.788 36.756 9.626 1.00 0.00 C ATOM 139 CG GLU A 9 29.796 35.432 8.854 1.00 0.00 C ATOM 140 CD GLU A 9 29.377 35.587 7.390 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.796 34.631 6.819 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.667 36.631 6.758 1.00 0.00 O1- ATOM 0 H GLU A 9 27.965 36.043 11.152 1.00 0.00 H new ATOM 0 HA GLU A 9 30.755 35.768 11.287 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.838 37.265 9.464 1.00 0.00 H new ATOM 0 HB3 GLU A 9 30.569 37.408 9.236 1.00 0.00 H new ATOM 0 HG2 GLU A 9 30.796 35.000 8.896 1.00 0.00 H new ATOM 0 HG3 GLU A 9 29.124 34.728 9.345 1.00 0.00 H new ATOM 149 N LEU A 10 29.649 38.790 12.110 1.00 0.00 N ATOM 150 CA LEU A 10 29.989 40.022 12.836 1.00 0.00 C ATOM 151 C LEU A 10 30.502 39.747 14.265 1.00 0.00 C ATOM 152 O LEU A 10 31.450 40.387 14.722 1.00 0.00 O ATOM 153 CB LEU A 10 28.746 40.937 12.817 1.00 0.00 C ATOM 154 CG LEU A 10 28.840 42.198 13.696 1.00 0.00 C ATOM 155 CD1 LEU A 10 29.953 43.134 13.232 1.00 0.00 C ATOM 156 CD2 LEU A 10 27.516 42.961 13.660 1.00 0.00 C ATOM 0 H LEU A 10 28.657 38.723 11.882 1.00 0.00 H new ATOM 0 HA LEU A 10 30.821 40.522 12.340 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.558 41.245 11.788 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.882 40.355 13.138 1.00 0.00 H new ATOM 0 HG LEU A 10 29.064 41.867 14.710 1.00 0.00 H new ATOM 0 HD11 LEU A 10 29.985 44.011 13.879 1.00 0.00 H new ATOM 0 HD12 LEU A 10 30.909 42.613 13.279 1.00 0.00 H new ATOM 0 HD13 LEU A 10 29.761 43.447 12.206 1.00 0.00 H new ATOM 0 HD21 LEU A 10 27.592 43.851 14.284 1.00 0.00 H new ATOM 0 HD22 LEU A 10 27.293 43.255 12.634 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.717 42.321 14.036 1.00 0.00 H new ATOM 168 N SER A 11 29.922 38.771 14.963 1.00 0.00 N ATOM 169 CA SER A 11 30.344 38.341 16.305 1.00 0.00 C ATOM 170 C SER A 11 31.758 37.729 16.303 1.00 0.00 C ATOM 171 O SER A 11 32.558 37.985 17.207 1.00 0.00 O ATOM 172 CB SER A 11 29.299 37.356 16.850 1.00 0.00 C ATOM 173 OG SER A 11 29.516 37.065 18.219 1.00 0.00 O ATOM 0 H SER A 11 29.126 38.242 14.607 1.00 0.00 H new ATOM 0 HA SER A 11 30.402 39.212 16.957 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.301 37.776 16.721 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.333 36.433 16.272 1.00 0.00 H new ATOM 0 HG SER A 11 28.832 36.437 18.532 1.00 0.00 H new ATOM 179 N CYS A 12 32.097 36.998 15.235 1.00 0.00 N ATOM 180 CA CYS A 12 33.420 36.417 14.997 1.00 0.00 C ATOM 181 C CYS A 12 34.425 37.425 14.400 1.00 0.00 C ATOM 182 O CYS A 12 35.639 37.252 14.545 1.00 0.00 O ATOM 183 CB CYS A 12 33.243 35.210 14.071 1.00 0.00 C ATOM 184 SG CYS A 12 32.197 33.889 14.741 1.00 0.00 S ATOM 0 H CYS A 12 31.434 36.789 14.488 1.00 0.00 H new ATOM 0 HA CYS A 12 33.845 36.115 15.954 1.00 0.00 H new ATOM 0 HB2 CYS A 12 32.815 35.552 13.129 1.00 0.00 H new ATOM 0 HB3 CYS A 12 34.226 34.797 13.843 1.00 0.00 H new ATOM 189 N ARG A 13 33.949 38.510 13.770 1.00 0.00 N ATOM 190 CA ARG A 13 34.791 39.562 13.157 1.00 0.00 C ATOM 191 C ARG A 13 35.713 40.237 14.181 1.00 0.00 C ATOM 192 O ARG A 13 36.870 40.537 13.881 1.00 0.00 O ATOM 193 CB ARG A 13 33.887 40.579 12.432 1.00 0.00 C ATOM 194 CG ARG A 13 34.635 41.436 11.396 1.00 0.00 C ATOM 195 CD ARG A 13 33.657 42.238 10.522 1.00 0.00 C ATOM 196 NE ARG A 13 32.931 41.379 9.561 1.00 0.00 N ATOM 197 CZ ARG A 13 31.677 41.484 9.157 1.00 0.00 C ATOM 198 NH1 ARG A 13 30.917 42.487 9.482 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 31.143 40.572 8.402 1.00 0.00 N ATOM 0 H ARG A 13 32.950 38.689 13.668 1.00 0.00 H new ATOM 0 HA ARG A 13 35.453 39.097 12.427 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.079 40.044 11.934 1.00 0.00 H new ATOM 0 HB3 ARG A 13 33.427 41.235 13.171 1.00 0.00 H new ATOM 0 HG2 ARG A 13 35.313 42.119 11.908 1.00 0.00 H new ATOM 0 HG3 ARG A 13 35.248 40.793 10.764 1.00 0.00 H new ATOM 0 HD2 ARG A 13 32.939 42.752 11.161 1.00 0.00 H new ATOM 0 HD3 ARG A 13 34.206 43.006 9.977 1.00 0.00 H new ATOM 0 HE ARG A 13 33.466 40.609 9.160 1.00 0.00 H new ATOM 0 HH11 ARG A 13 31.283 43.234 10.072 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.954 42.527 9.147 1.00 0.00 H new ATOM 0 HH21 ARG A 13 31.693 39.762 8.114 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.174 40.665 8.097 1.00 0.00 H new ATOM 213 N SER A 14 35.260 40.350 15.429 1.00 0.00 N ATOM 214 CA SER A 14 36.065 40.797 16.578 1.00 0.00 C ATOM 215 C SER A 14 37.243 39.868 16.930 1.00 0.00 C ATOM 216 O SER A 14 38.131 40.270 17.680 1.00 0.00 O ATOM 217 CB SER A 14 35.162 40.944 17.804 1.00 0.00 C ATOM 218 OG SER A 14 34.066 41.783 17.493 1.00 0.00 O ATOM 0 H SER A 14 34.297 40.128 15.682 1.00 0.00 H new ATOM 0 HA SER A 14 36.503 41.751 16.284 1.00 0.00 H new ATOM 0 HB2 SER A 14 34.804 39.965 18.123 1.00 0.00 H new ATOM 0 HB3 SER A 14 35.728 41.363 18.636 1.00 0.00 H new ATOM 0 HG SER A 14 33.489 41.873 18.280 1.00 0.00 H new ATOM 224 N LEU A 15 37.282 38.647 16.383 1.00 0.00 N ATOM 225 CA LEU A 15 38.367 37.664 16.531 1.00 0.00 C ATOM 226 C LEU A 15 39.290 37.589 15.299 1.00 0.00 C ATOM 227 O LEU A 15 40.388 37.035 15.393 1.00 0.00 O ATOM 228 CB LEU A 15 37.758 36.272 16.802 1.00 0.00 C ATOM 229 CG LEU A 15 36.617 36.207 17.831 1.00 0.00 C ATOM 230 CD1 LEU A 15 36.156 34.759 17.981 1.00 0.00 C ATOM 231 CD2 LEU A 15 37.051 36.731 19.200 1.00 0.00 C ATOM 0 H LEU A 15 36.523 38.299 15.797 1.00 0.00 H new ATOM 0 HA LEU A 15 38.983 37.991 17.369 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.388 35.873 15.858 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.557 35.610 17.137 1.00 0.00 H new ATOM 0 HG LEU A 15 35.806 36.838 17.467 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.347 34.708 18.710 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.802 34.388 17.019 1.00 0.00 H new ATOM 0 HD13 LEU A 15 36.990 34.145 18.321 1.00 0.00 H new ATOM 0 HD21 LEU A 15 36.215 36.667 19.896 1.00 0.00 H new ATOM 0 HD22 LEU A 15 37.881 36.130 19.573 1.00 0.00 H new ATOM 0 HD23 LEU A 15 37.368 37.770 19.108 1.00 0.00 H new ATOM 243 N GLY A 16 38.837 38.104 14.146 1.00 0.00 N ATOM 244 CA GLY A 16 39.537 38.099 12.852 1.00 0.00 C ATOM 245 C GLY A 16 39.063 37.011 11.877 1.00 0.00 C ATOM 246 O GLY A 16 39.724 36.769 10.864 1.00 0.00 O ATOM 0 H GLY A 16 37.926 38.559 14.088 1.00 0.00 H new ATOM 0 HA2 GLY A 16 39.409 39.073 12.380 1.00 0.00 H new ATOM 0 HA3 GLY A 16 40.604 37.969 13.031 1.00 0.00 H new ATOM 250 N LEU A 17 37.944 36.337 12.177 1.00 0.00 N ATOM 251 CA LEU A 17 37.427 35.173 11.442 1.00 0.00 C ATOM 252 C LEU A 17 35.908 35.265 11.212 1.00 0.00 C ATOM 253 O LEU A 17 35.233 36.115 11.792 1.00 0.00 O ATOM 254 CB LEU A 17 37.887 33.853 12.109 1.00 0.00 C ATOM 255 CG LEU A 17 37.958 33.777 13.647 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.779 32.335 14.121 1.00 0.00 C ATOM 257 CD2 LEU A 17 39.335 34.185 14.183 1.00 0.00 C ATOM 0 H LEU A 17 37.352 36.596 12.966 1.00 0.00 H new ATOM 0 HA LEU A 17 37.860 35.174 10.442 1.00 0.00 H new ATOM 0 HB2 LEU A 17 37.216 33.063 11.771 1.00 0.00 H new ATOM 0 HB3 LEU A 17 38.878 33.617 11.722 1.00 0.00 H new ATOM 0 HG LEU A 17 37.176 34.445 14.007 1.00 0.00 H new ATOM 0 HD11 LEU A 17 37.832 32.300 15.209 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.809 31.962 13.793 1.00 0.00 H new ATOM 0 HD13 LEU A 17 38.568 31.713 13.699 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.337 34.116 15.271 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.096 33.519 13.776 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.552 35.210 13.884 1.00 0.00 H new ATOM 269 N LEU A 18 35.368 34.433 10.319 1.00 0.00 N ATOM 270 CA LEU A 18 33.931 34.397 10.005 1.00 0.00 C ATOM 271 C LEU A 18 33.177 33.433 10.938 1.00 0.00 C ATOM 272 O LEU A 18 33.780 32.793 11.801 1.00 0.00 O ATOM 273 CB LEU A 18 33.733 34.106 8.499 1.00 0.00 C ATOM 274 CG LEU A 18 33.795 35.381 7.631 1.00 0.00 C ATOM 275 CD1 LEU A 18 35.216 35.916 7.460 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.225 35.098 6.245 1.00 0.00 C ATOM 0 H LEU A 18 35.917 33.758 9.787 1.00 0.00 H new ATOM 0 HA LEU A 18 33.487 35.374 10.196 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.499 33.407 8.165 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.770 33.618 8.351 1.00 0.00 H new ATOM 0 HG LEU A 18 33.207 36.135 8.154 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.195 36.813 6.841 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.633 36.160 8.437 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.835 35.158 6.980 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.273 36.003 5.640 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.807 34.310 5.766 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.187 34.778 6.337 1.00 0.00 H new ATOM 288 N GLY A 19 31.854 33.351 10.768 1.00 0.00 N ATOM 289 CA GLY A 19 30.926 32.554 11.572 1.00 0.00 C ATOM 290 C GLY A 19 29.989 31.679 10.733 1.00 0.00 C ATOM 291 O GLY A 19 29.594 32.043 9.624 1.00 0.00 O ATOM 0 H GLY A 19 31.378 33.866 10.027 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.497 31.917 12.248 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.328 33.222 12.192 1.00 0.00 H new ATOM 295 N LYS A 20 29.632 30.520 11.286 1.00 0.00 N ATOM 296 CA LYS A 20 28.734 29.485 10.746 1.00 0.00 C ATOM 297 C LYS A 20 27.707 29.059 11.801 1.00 0.00 C ATOM 298 O LYS A 20 27.998 29.120 12.997 1.00 0.00 O ATOM 299 CB LYS A 20 29.560 28.273 10.320 1.00 0.00 C ATOM 300 CG LYS A 20 30.376 28.515 9.041 1.00 0.00 C ATOM 301 CD LYS A 20 31.002 27.175 8.667 1.00 0.00 C ATOM 302 CE LYS A 20 31.684 27.182 7.295 1.00 0.00 C ATOM 303 NZ LYS A 20 32.137 25.825 6.896 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.992 30.253 12.202 1.00 0.00 H new ATOM 0 HA LYS A 20 28.202 29.893 9.887 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.238 28.001 11.129 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.894 27.425 10.163 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.738 28.883 8.237 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.145 29.269 9.208 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.734 26.900 9.427 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.229 26.406 8.676 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.992 27.568 6.547 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.539 27.858 7.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.146 25.753 5.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 33.096 25.657 7.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.487 25.113 7.287 1.00 0.00 H new ATOM 317 N CYS A 21 26.545 28.553 11.388 1.00 0.00 N ATOM 318 CA CYS A 21 25.561 27.969 12.306 1.00 0.00 C ATOM 319 C CYS A 21 24.885 26.721 11.725 1.00 0.00 C ATOM 320 O CYS A 21 24.223 26.793 10.686 1.00 0.00 O ATOM 321 CB CYS A 21 24.510 29.014 12.713 1.00 0.00 C ATOM 322 SG CYS A 21 23.293 28.360 13.890 1.00 0.00 S ATOM 0 H CYS A 21 26.257 28.535 10.410 1.00 0.00 H new ATOM 0 HA CYS A 21 26.106 27.652 13.195 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.012 29.875 13.156 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.993 29.370 11.822 1.00 0.00 H new ATOM 327 N ILE A 22 24.993 25.598 12.447 1.00 0.00 N ATOM 328 CA ILE A 22 24.268 24.348 12.136 1.00 0.00 C ATOM 329 C ILE A 22 22.762 24.544 12.376 1.00 0.00 C ATOM 330 O ILE A 22 21.934 24.276 11.505 1.00 0.00 O ATOM 331 CB ILE A 22 24.840 23.164 12.963 1.00 0.00 C ATOM 332 CG1 ILE A 22 26.265 22.800 12.484 1.00 0.00 C ATOM 333 CG2 ILE A 22 23.936 21.918 12.892 1.00 0.00 C ATOM 334 CD1 ILE A 22 27.061 21.944 13.479 1.00 0.00 C ATOM 0 H ILE A 22 25.590 25.526 13.271 1.00 0.00 H new ATOM 0 HA ILE A 22 24.409 24.101 11.084 1.00 0.00 H new ATOM 0 HB ILE A 22 24.879 23.493 14.001 1.00 0.00 H new ATOM 0 HG12 ILE A 22 26.193 22.265 11.537 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.817 23.719 12.289 1.00 0.00 H new ATOM 0 HG21 ILE A 22 24.375 21.116 13.485 1.00 0.00 H new ATOM 0 HG22 ILE A 22 22.949 22.162 13.286 1.00 0.00 H new ATOM 0 HG23 ILE A 22 23.843 21.594 11.855 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.048 21.732 13.068 1.00 0.00 H new ATOM 0 HD12 ILE A 22 27.167 22.484 14.420 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.533 21.007 13.656 1.00 0.00 H new ATOM 346 N GLY A 23 22.440 25.048 13.564 1.00 0.00 N ATOM 347 CA GLY A 23 21.105 25.367 14.071 1.00 0.00 C ATOM 348 C GLY A 23 21.178 25.552 15.590 1.00 0.00 C ATOM 349 O GLY A 23 21.876 24.794 16.264 1.00 0.00 O ATOM 0 H GLY A 23 23.161 25.261 14.253 1.00 0.00 H new ATOM 0 HA2 GLY A 23 20.730 26.275 13.599 1.00 0.00 H new ATOM 0 HA3 GLY A 23 20.407 24.567 13.822 1.00 0.00 H new ATOM 353 N GLU A 24 20.548 26.593 16.135 1.00 0.00 N ATOM 354 CA GLU A 24 20.602 27.013 17.554 1.00 0.00 C ATOM 355 C GLU A 24 22.012 27.331 18.116 1.00 0.00 C ATOM 356 O GLU A 24 22.137 27.682 19.294 1.00 0.00 O ATOM 357 CB GLU A 24 19.869 26.011 18.476 1.00 0.00 C ATOM 358 CG GLU A 24 18.519 25.474 17.967 1.00 0.00 C ATOM 359 CD GLU A 24 18.632 24.068 17.354 1.00 0.00 C ATOM 360 OE1 GLU A 24 18.391 23.896 16.134 1.00 0.00 O ATOM 361 OE2 GLU A 24 18.935 23.097 18.092 1.00 0.00 O1- ATOM 0 H GLU A 24 19.952 27.205 15.577 1.00 0.00 H new ATOM 0 HA GLU A 24 20.078 27.969 17.554 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.530 25.162 18.652 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.704 26.492 19.440 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.808 25.450 18.793 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.118 26.160 17.221 1.00 0.00 H new ATOM 368 N LYS A 25 23.070 27.226 17.293 1.00 0.00 N ATOM 369 CA LYS A 25 24.480 27.262 17.707 1.00 0.00 C ATOM 370 C LYS A 25 25.373 27.942 16.665 1.00 0.00 C ATOM 371 O LYS A 25 25.778 27.302 15.693 1.00 0.00 O ATOM 372 CB LYS A 25 24.924 25.808 17.983 1.00 0.00 C ATOM 373 CG LYS A 25 26.382 25.650 18.452 1.00 0.00 C ATOM 374 CD LYS A 25 26.660 26.453 19.725 1.00 0.00 C ATOM 375 CE LYS A 25 27.984 26.050 20.379 1.00 0.00 C ATOM 376 NZ LYS A 25 28.264 26.901 21.558 1.00 0.00 N1+ ATOM 0 H LYS A 25 22.961 27.110 16.286 1.00 0.00 H new ATOM 0 HA LYS A 25 24.582 27.863 18.610 1.00 0.00 H new ATOM 0 HB2 LYS A 25 24.266 25.381 18.740 1.00 0.00 H new ATOM 0 HB3 LYS A 25 24.785 25.223 17.074 1.00 0.00 H new ATOM 0 HG2 LYS A 25 26.593 24.596 18.634 1.00 0.00 H new ATOM 0 HG3 LYS A 25 27.056 25.978 17.661 1.00 0.00 H new ATOM 0 HD2 LYS A 25 26.683 27.516 19.485 1.00 0.00 H new ATOM 0 HD3 LYS A 25 25.845 26.303 20.433 1.00 0.00 H new ATOM 0 HE2 LYS A 25 27.943 25.003 20.681 1.00 0.00 H new ATOM 0 HE3 LYS A 25 28.795 26.142 19.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 29.166 26.613 21.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 28.324 27.896 21.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 27.499 26.793 22.254 1.00 0.00 H new ATOM 390 N CYS A 26 25.709 29.210 16.877 1.00 0.00 N ATOM 391 CA CYS A 26 26.723 29.933 16.103 1.00 0.00 C ATOM 392 C CYS A 26 28.138 29.607 16.615 1.00 0.00 C ATOM 393 O CYS A 26 28.394 29.622 17.824 1.00 0.00 O ATOM 394 CB CYS A 26 26.445 31.445 16.211 1.00 0.00 C ATOM 395 SG CYS A 26 27.824 32.557 15.795 1.00 0.00 S ATOM 0 H CYS A 26 25.278 29.779 17.605 1.00 0.00 H new ATOM 0 HA CYS A 26 26.670 29.623 15.059 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.605 31.685 15.559 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.128 31.661 17.231 1.00 0.00 H new ATOM 400 N GLU A 27 29.090 29.395 15.708 1.00 0.00 N ATOM 401 CA GLU A 27 30.521 29.269 16.017 1.00 0.00 C ATOM 402 C GLU A 27 31.390 29.770 14.852 1.00 0.00 C ATOM 403 O GLU A 27 30.944 29.864 13.708 1.00 0.00 O ATOM 404 CB GLU A 27 30.869 27.826 16.423 1.00 0.00 C ATOM 405 CG GLU A 27 30.668 26.813 15.291 1.00 0.00 C ATOM 406 CD GLU A 27 31.241 25.446 15.663 1.00 0.00 C ATOM 407 OE1 GLU A 27 30.796 24.846 16.668 1.00 0.00 O ATOM 408 OE2 GLU A 27 32.137 24.969 14.919 1.00 0.00 O1- ATOM 0 H GLU A 27 28.887 29.303 14.713 1.00 0.00 H new ATOM 0 HA GLU A 27 30.743 29.908 16.872 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.907 27.789 16.754 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.252 27.537 17.274 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.605 26.717 15.071 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.150 27.177 14.384 1.00 0.00 H new ATOM 415 N CYS A 28 32.644 30.106 15.142 1.00 0.00 N ATOM 416 CA CYS A 28 33.546 30.780 14.217 1.00 0.00 C ATOM 417 C CYS A 28 34.413 29.793 13.419 1.00 0.00 C ATOM 418 O CYS A 28 34.410 28.583 13.684 1.00 0.00 O ATOM 419 CB CYS A 28 34.369 31.824 14.985 1.00 0.00 C ATOM 420 SG CYS A 28 33.405 32.922 16.058 1.00 0.00 S ATOM 0 H CYS A 28 33.070 29.912 16.048 1.00 0.00 H new ATOM 0 HA CYS A 28 32.956 31.300 13.462 1.00 0.00 H new ATOM 0 HB2 CYS A 28 35.110 31.305 15.593 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.917 32.433 14.266 1.00 0.00 H new ATOM 425 N VAL A 29 35.168 30.303 12.439 1.00 0.00 N ATOM 426 CA VAL A 29 35.986 29.496 11.511 1.00 0.00 C ATOM 427 C VAL A 29 37.487 29.861 11.485 1.00 0.00 C ATOM 428 O VAL A 29 37.900 30.705 10.686 1.00 0.00 O ATOM 429 CB VAL A 29 35.344 29.467 10.112 1.00 0.00 C ATOM 430 CG1 VAL A 29 34.077 28.604 10.168 1.00 0.00 C ATOM 431 CG2 VAL A 29 34.946 30.830 9.537 1.00 0.00 C ATOM 0 H VAL A 29 35.232 31.305 12.261 1.00 0.00 H new ATOM 0 HA VAL A 29 35.985 28.480 11.906 1.00 0.00 H new ATOM 0 HB VAL A 29 36.116 29.068 9.454 1.00 0.00 H new ATOM 0 HG11 VAL A 29 33.612 28.575 9.182 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.340 27.592 10.475 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.377 29.031 10.887 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.504 30.694 8.550 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.220 31.305 10.197 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.830 31.462 9.455 1.00 0.00 H new ATOM 441 N PRO A 30 38.328 29.221 12.333 1.00 0.00 N ATOM 442 CA PRO A 30 39.792 29.387 12.375 1.00 0.00 C ATOM 443 C PRO A 30 40.543 28.776 11.169 1.00 0.00 C ATOM 444 O PRO A 30 41.406 27.909 11.321 1.00 0.00 O ATOM 445 CB PRO A 30 40.248 28.800 13.728 1.00 0.00 C ATOM 446 CG PRO A 30 38.977 28.742 14.566 1.00 0.00 C ATOM 447 CD PRO A 30 37.915 28.463 13.509 1.00 0.00 C ATOM 0 HA PRO A 30 40.045 30.444 12.294 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.687 27.810 13.604 1.00 0.00 H new ATOM 0 HB3 PRO A 30 41.005 29.428 14.198 1.00 0.00 H new ATOM 0 HG2 PRO A 30 39.020 27.955 15.319 1.00 0.00 H new ATOM 0 HG3 PRO A 30 38.792 29.678 15.093 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.852 27.398 13.287 1.00 0.00 H new ATOM 0 HD3 PRO A 30 36.929 28.776 13.851 1.00 0.00 H new ATOM 455 N TYR A 31 40.204 29.180 9.942 1.00 0.00 N ATOM 456 CA TYR A 31 40.824 28.682 8.701 1.00 0.00 C ATOM 457 C TYR A 31 42.154 29.372 8.377 1.00 0.00 C ATOM 458 O TYR A 31 43.005 28.739 7.712 1.00 0.00 O ATOM 459 CB TYR A 31 39.803 28.764 7.553 1.00 0.00 C ATOM 460 CG TYR A 31 38.499 27.990 7.727 1.00 0.00 C ATOM 461 CD1 TYR A 31 38.361 26.960 8.684 1.00 0.00 C ATOM 462 CD2 TYR A 31 37.404 28.305 6.895 1.00 0.00 C ATOM 463 CE1 TYR A 31 37.136 26.283 8.831 1.00 0.00 C ATOM 464 CE2 TYR A 31 36.178 27.625 7.034 1.00 0.00 C ATOM 465 CZ TYR A 31 36.038 26.622 8.013 1.00 0.00 C ATOM 466 OH TYR A 31 34.839 26.022 8.219 1.00 0.00 O ATOM 467 OXT TYR A 31 42.387 30.525 8.814 1.00 0.00 O1- ATOM 0 H TYR A 31 39.477 29.876 9.775 1.00 0.00 H new ATOM 0 HA TYR A 31 41.093 27.636 8.845 1.00 0.00 H new ATOM 0 HB2 TYR A 31 39.555 29.814 7.395 1.00 0.00 H new ATOM 0 HB3 TYR A 31 40.288 28.410 6.643 1.00 0.00 H new ATOM 0 HD1 TYR A 31 39.201 26.690 9.307 1.00 0.00 H new ATOM 0 HD2 TYR A 31 37.507 29.075 6.144 1.00 0.00 H new ATOM 0 HE1 TYR A 31 37.036 25.503 9.571 1.00 0.00 H new ATOM 0 HE2 TYR A 31 35.347 27.872 6.391 1.00 0.00 H new ATOM 0 HH TYR A 31 34.748 25.789 9.167 1.00 0.00 H new TER 477 TYR A 31