USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 245 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+ -157:sc= 1 (180deg=0.276) USER MOD Single : A 4 ASN : amide:sc=-0.000124 K(o=-0.00012,f=-0.99) 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 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.0928 X(o=-0.093,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 22.365 15.790 17.675 1.00 0.00 N ATOM 2 CA ALA A 1 21.542 16.980 17.951 1.00 0.00 C ATOM 3 C ALA A 1 22.411 18.155 18.393 1.00 0.00 C ATOM 4 O ALA A 1 23.562 17.987 18.789 1.00 0.00 O ATOM 5 CB ALA A 1 20.456 16.666 18.980 1.00 0.00 C ATOM 0 H1 ALA A 1 21.852 15.155 17.030 1.00 0.00 H new ATOM 0 H2 ALA A 1 23.261 16.082 17.234 1.00 0.00 H new ATOM 0 H3 ALA A 1 22.564 15.291 18.566 1.00 0.00 H new ATOM 0 HA ALA A 1 21.044 17.271 17.026 1.00 0.00 H new ATOM 0 HB1 ALA A 1 19.862 17.561 19.167 1.00 0.00 H new ATOM 0 HB2 ALA A 1 19.811 15.875 18.598 1.00 0.00 H new ATOM 0 HB3 ALA A 1 20.920 16.338 19.910 1.00 0.00 H new ATOM 13 N PHE A 2 21.886 19.379 18.325 1.00 0.00 N ATOM 14 CA PHE A 2 22.614 20.587 18.742 1.00 0.00 C ATOM 15 C PHE A 2 22.717 20.676 20.274 1.00 0.00 C ATOM 16 O PHE A 2 21.782 20.310 20.991 1.00 0.00 O ATOM 17 CB PHE A 2 21.955 21.823 18.106 1.00 0.00 C ATOM 18 CG PHE A 2 21.738 21.666 16.607 1.00 0.00 C ATOM 19 CD1 PHE A 2 22.838 21.690 15.724 1.00 0.00 C ATOM 20 CD2 PHE A 2 20.454 21.394 16.101 1.00 0.00 C ATOM 21 CE1 PHE A 2 22.656 21.426 14.357 1.00 0.00 C ATOM 22 CE2 PHE A 2 20.272 21.125 14.732 1.00 0.00 C ATOM 23 CZ PHE A 2 21.372 21.132 13.859 1.00 0.00 C ATOM 0 H PHE A 2 20.944 19.565 17.980 1.00 0.00 H new ATOM 0 HA PHE A 2 23.642 20.539 18.383 1.00 0.00 H new ATOM 0 HB2 PHE A 2 20.996 22.009 18.590 1.00 0.00 H new ATOM 0 HB3 PHE A 2 22.579 22.698 18.289 1.00 0.00 H new ATOM 0 HD1 PHE A 2 23.825 21.913 16.101 1.00 0.00 H new ATOM 0 HD2 PHE A 2 19.604 21.392 16.767 1.00 0.00 H new ATOM 0 HE1 PHE A 2 23.502 21.448 13.686 1.00 0.00 H new ATOM 0 HE2 PHE A 2 19.284 20.913 14.352 1.00 0.00 H new ATOM 0 HZ PHE A 2 21.234 20.913 12.811 1.00 0.00 H new ATOM 33 N CYS A 3 23.849 21.155 20.789 1.00 0.00 N ATOM 34 CA CYS A 3 24.089 21.356 22.228 1.00 0.00 C ATOM 35 C CYS A 3 23.289 22.554 22.800 1.00 0.00 C ATOM 36 O CYS A 3 22.537 23.216 22.073 1.00 0.00 O ATOM 37 CB CYS A 3 25.602 21.533 22.442 1.00 0.00 C ATOM 38 SG CYS A 3 26.314 23.164 22.056 1.00 0.00 S ATOM 0 H CYS A 3 24.645 21.421 20.210 1.00 0.00 H new ATOM 0 HA CYS A 3 23.735 20.482 22.774 1.00 0.00 H new ATOM 0 HB2 CYS A 3 25.824 21.306 23.485 1.00 0.00 H new ATOM 0 HB3 CYS A 3 26.118 20.788 21.837 1.00 0.00 H new ATOM 43 N ASN A 4 23.453 22.864 24.094 1.00 0.00 N ATOM 44 CA ASN A 4 22.925 24.064 24.733 1.00 0.00 C ATOM 45 C ASN A 4 23.703 25.344 24.347 1.00 0.00 C ATOM 46 O ASN A 4 24.285 26.030 25.196 1.00 0.00 O ATOM 47 CB ASN A 4 22.860 23.806 26.248 1.00 0.00 C ATOM 48 CG ASN A 4 21.878 24.726 26.944 1.00 0.00 C ATOM 49 OD1 ASN A 4 21.311 25.657 26.381 1.00 0.00 O ATOM 50 ND2 ASN A 4 21.610 24.458 28.191 1.00 0.00 N ATOM 0 H ASN A 4 23.972 22.266 24.737 1.00 0.00 H new ATOM 0 HA ASN A 4 21.917 24.264 24.369 1.00 0.00 H new ATOM 0 HB2 ASN A 4 22.573 22.770 26.426 1.00 0.00 H new ATOM 0 HB3 ASN A 4 23.851 23.941 26.681 1.00 0.00 H new ATOM 0 HD21 ASN A 4 20.929 25.022 28.699 1.00 0.00 H new ATOM 0 HD22 ASN A 4 22.081 23.684 28.659 1.00 0.00 H new ATOM 57 N LEU A 5 23.752 25.638 23.044 1.00 0.00 N ATOM 58 CA LEU A 5 24.439 26.783 22.446 1.00 0.00 C ATOM 59 C LEU A 5 23.987 28.115 23.071 1.00 0.00 C ATOM 60 O LEU A 5 24.822 28.959 23.396 1.00 0.00 O ATOM 61 CB LEU A 5 24.204 26.725 20.919 1.00 0.00 C ATOM 62 CG LEU A 5 25.066 27.621 20.000 1.00 0.00 C ATOM 63 CD1 LEU A 5 24.777 29.118 20.117 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.564 27.393 20.201 1.00 0.00 C ATOM 0 H LEU A 5 23.291 25.055 22.346 1.00 0.00 H new ATOM 0 HA LEU A 5 25.509 26.730 22.648 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.347 25.692 20.602 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.158 26.973 20.736 1.00 0.00 H new ATOM 0 HG LEU A 5 24.774 27.308 18.997 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.427 29.668 19.437 1.00 0.00 H new ATOM 0 HD12 LEU A 5 23.736 29.309 19.857 1.00 0.00 H new ATOM 0 HD13 LEU A 5 24.962 29.445 21.140 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.124 28.046 19.532 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.831 27.616 21.234 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.807 26.354 19.980 1.00 0.00 H new ATOM 76 N ARG A 6 22.686 28.273 23.346 1.00 0.00 N ATOM 77 CA ARG A 6 22.106 29.495 23.938 1.00 0.00 C ATOM 78 C ARG A 6 22.592 29.789 25.366 1.00 0.00 C ATOM 79 O ARG A 6 22.538 30.945 25.794 1.00 0.00 O ATOM 80 CB ARG A 6 20.574 29.396 23.929 1.00 0.00 C ATOM 81 CG ARG A 6 19.981 29.235 22.517 1.00 0.00 C ATOM 82 CD ARG A 6 18.450 29.230 22.545 1.00 0.00 C ATOM 83 NE ARG A 6 17.924 28.181 23.432 1.00 0.00 N ATOM 84 CZ ARG A 6 16.661 27.979 23.735 1.00 0.00 C ATOM 85 NH1 ARG A 6 15.689 28.667 23.209 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 16.357 27.061 24.595 1.00 0.00 N ATOM 0 H ARG A 6 21.993 27.547 23.162 1.00 0.00 H new ATOM 0 HA ARG A 6 22.448 30.325 23.319 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.268 28.548 24.542 1.00 0.00 H new ATOM 0 HB3 ARG A 6 20.157 30.291 24.391 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.331 30.047 21.880 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.340 28.306 22.075 1.00 0.00 H new ATOM 0 HD2 ARG A 6 18.089 30.203 22.879 1.00 0.00 H new ATOM 0 HD3 ARG A 6 18.068 29.078 21.535 1.00 0.00 H new ATOM 0 HE ARG A 6 18.605 27.549 23.853 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.892 29.400 22.530 1.00 0.00 H new ATOM 0 HH12 ARG A 6 14.724 28.473 23.476 1.00 0.00 H new ATOM 0 HH21 ARG A 6 17.094 26.505 25.029 1.00 0.00 H new ATOM 0 HH22 ARG A 6 15.381 26.894 24.839 1.00 0.00 H new ATOM 100 N ARG A 7 23.069 28.772 26.096 1.00 0.00 N ATOM 101 CA ARG A 7 23.788 28.924 27.378 1.00 0.00 C ATOM 102 C ARG A 7 25.307 29.029 27.162 1.00 0.00 C ATOM 103 O ARG A 7 25.987 29.812 27.820 1.00 0.00 O ATOM 104 CB ARG A 7 23.404 27.756 28.306 1.00 0.00 C ATOM 105 CG ARG A 7 23.773 28.041 29.772 1.00 0.00 C ATOM 106 CD ARG A 7 23.477 26.860 30.710 1.00 0.00 C ATOM 107 NE ARG A 7 22.038 26.548 30.812 1.00 0.00 N ATOM 108 CZ ARG A 7 21.476 25.713 31.668 1.00 0.00 C ATOM 109 NH1 ARG A 7 22.145 25.061 32.573 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 20.194 25.507 31.628 1.00 0.00 N ATOM 0 H ARG A 7 22.966 27.798 25.810 1.00 0.00 H new ATOM 0 HA ARG A 7 23.491 29.858 27.856 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.333 27.570 28.231 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.909 26.848 27.975 1.00 0.00 H new ATOM 0 HG2 ARG A 7 24.833 28.288 29.832 1.00 0.00 H new ATOM 0 HG3 ARG A 7 23.222 28.917 30.115 1.00 0.00 H new ATOM 0 HD2 ARG A 7 24.009 25.978 30.353 1.00 0.00 H new ATOM 0 HD3 ARG A 7 23.865 27.087 31.703 1.00 0.00 H new ATOM 0 HE ARG A 7 21.417 27.024 30.158 1.00 0.00 H new ATOM 0 HH11 ARG A 7 23.155 25.182 32.647 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.660 24.428 33.209 1.00 0.00 H new ATOM 0 HH21 ARG A 7 19.621 25.990 30.936 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.760 24.862 32.289 1.00 0.00 H new ATOM 124 N CYS A 8 25.837 28.307 26.179 1.00 0.00 N ATOM 125 CA CYS A 8 27.255 28.297 25.810 1.00 0.00 C ATOM 126 C CYS A 8 27.769 29.675 25.368 1.00 0.00 C ATOM 127 O CYS A 8 28.836 30.100 25.808 1.00 0.00 O ATOM 128 CB CYS A 8 27.418 27.244 24.704 1.00 0.00 C ATOM 129 SG CYS A 8 29.089 26.642 24.388 1.00 0.00 S ATOM 0 H CYS A 8 25.273 27.690 25.595 1.00 0.00 H new ATOM 0 HA CYS A 8 27.861 28.046 26.680 1.00 0.00 H new ATOM 0 HB2 CYS A 8 26.791 26.388 24.956 1.00 0.00 H new ATOM 0 HB3 CYS A 8 27.028 27.663 23.777 1.00 0.00 H new ATOM 134 N GLU A 9 26.995 30.425 24.579 1.00 0.00 N ATOM 135 CA GLU A 9 27.390 31.761 24.100 1.00 0.00 C ATOM 136 C GLU A 9 27.515 32.831 25.207 1.00 0.00 C ATOM 137 O GLU A 9 28.202 33.831 25.000 1.00 0.00 O ATOM 138 CB GLU A 9 26.426 32.227 23.000 1.00 0.00 C ATOM 139 CG GLU A 9 25.001 32.570 23.466 1.00 0.00 C ATOM 140 CD GLU A 9 24.122 33.187 22.374 1.00 0.00 C ATOM 141 OE1 GLU A 9 24.532 33.337 21.205 1.00 0.00 O ATOM 142 OE2 GLU A 9 22.975 33.589 22.657 1.00 0.00 O1- ATOM 0 H GLU A 9 26.076 30.127 24.252 1.00 0.00 H new ATOM 0 HA GLU A 9 28.397 31.651 23.698 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.852 33.106 22.517 1.00 0.00 H new ATOM 0 HB3 GLU A 9 26.363 31.446 22.242 1.00 0.00 H new ATOM 0 HG2 GLU A 9 24.522 31.663 23.835 1.00 0.00 H new ATOM 0 HG3 GLU A 9 25.061 33.263 24.305 1.00 0.00 H new ATOM 149 N LEU A 10 26.957 32.577 26.401 1.00 0.00 N ATOM 150 CA LEU A 10 27.110 33.418 27.607 1.00 0.00 C ATOM 151 C LEU A 10 28.011 32.784 28.684 1.00 0.00 C ATOM 152 O LEU A 10 28.608 33.506 29.480 1.00 0.00 O ATOM 153 CB LEU A 10 25.724 33.878 28.122 1.00 0.00 C ATOM 154 CG LEU A 10 24.702 32.798 28.542 1.00 0.00 C ATOM 155 CD1 LEU A 10 24.988 32.183 29.914 1.00 0.00 C ATOM 156 CD2 LEU A 10 23.301 33.405 28.607 1.00 0.00 C ATOM 0 H LEU A 10 26.370 31.759 26.563 1.00 0.00 H new ATOM 0 HA LEU A 10 27.655 34.318 27.323 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.888 34.531 28.979 1.00 0.00 H new ATOM 0 HB3 LEU A 10 25.264 34.485 27.342 1.00 0.00 H new ATOM 0 HG LEU A 10 24.779 32.014 27.789 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.230 31.434 30.142 1.00 0.00 H new ATOM 0 HD12 LEU A 10 25.972 31.713 29.904 1.00 0.00 H new ATOM 0 HD13 LEU A 10 24.966 32.964 30.674 1.00 0.00 H new ATOM 0 HD21 LEU A 10 22.586 32.638 28.904 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.289 34.214 29.337 1.00 0.00 H new ATOM 0 HD23 LEU A 10 23.028 33.796 27.627 1.00 0.00 H new ATOM 168 N SER A 11 28.209 31.464 28.663 1.00 0.00 N ATOM 169 CA SER A 11 29.159 30.761 29.539 1.00 0.00 C ATOM 170 C SER A 11 30.601 30.920 29.049 1.00 0.00 C ATOM 171 O SER A 11 31.468 31.347 29.807 1.00 0.00 O ATOM 172 CB SER A 11 28.755 29.291 29.628 1.00 0.00 C ATOM 173 OG SER A 11 29.591 28.564 30.502 1.00 0.00 O ATOM 0 H SER A 11 27.708 30.841 28.029 1.00 0.00 H new ATOM 0 HA SER A 11 29.123 31.203 30.535 1.00 0.00 H new ATOM 0 HB2 SER A 11 27.723 29.219 29.971 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.793 28.844 28.635 1.00 0.00 H new ATOM 0 HG SER A 11 29.298 27.629 30.532 1.00 0.00 H new ATOM 179 N CYS A 12 30.850 30.732 27.750 1.00 0.00 N ATOM 180 CA CYS A 12 32.144 31.018 27.122 1.00 0.00 C ATOM 181 C CYS A 12 32.462 32.522 27.073 1.00 0.00 C ATOM 182 O CYS A 12 33.635 32.898 27.020 1.00 0.00 O ATOM 183 CB CYS A 12 32.171 30.393 25.723 1.00 0.00 C ATOM 184 SG CYS A 12 31.937 28.599 25.731 1.00 0.00 S ATOM 0 H CYS A 12 30.152 30.373 27.098 1.00 0.00 H new ATOM 0 HA CYS A 12 32.926 30.572 27.736 1.00 0.00 H new ATOM 0 HB2 CYS A 12 31.391 30.851 25.114 1.00 0.00 H new ATOM 0 HB3 CYS A 12 33.124 30.625 25.248 1.00 0.00 H new ATOM 189 N ARG A 13 31.442 33.385 27.200 1.00 0.00 N ATOM 190 CA ARG A 13 31.621 34.838 27.389 1.00 0.00 C ATOM 191 C ARG A 13 32.364 35.169 28.683 1.00 0.00 C ATOM 192 O ARG A 13 33.077 36.175 28.730 1.00 0.00 O ATOM 193 CB ARG A 13 30.264 35.558 27.303 1.00 0.00 C ATOM 194 CG ARG A 13 30.382 37.091 27.265 1.00 0.00 C ATOM 195 CD ARG A 13 29.017 37.788 27.159 1.00 0.00 C ATOM 196 NE ARG A 13 28.195 37.553 28.364 1.00 0.00 N ATOM 197 CZ ARG A 13 26.895 37.733 28.502 1.00 0.00 C ATOM 198 NH1 ARG A 13 26.134 38.261 27.589 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 26.321 37.347 29.597 1.00 0.00 N ATOM 0 H ARG A 13 30.464 33.096 27.175 1.00 0.00 H new ATOM 0 HA ARG A 13 32.253 35.204 26.580 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.739 35.220 26.410 1.00 0.00 H new ATOM 0 HB3 ARG A 13 29.654 35.270 28.159 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.892 37.435 28.165 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.001 37.383 26.417 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.164 38.859 27.020 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.488 37.422 26.279 1.00 0.00 H new ATOM 0 HE ARG A 13 28.691 37.211 29.187 1.00 0.00 H new ATOM 0 HH11 ARG A 13 26.537 38.564 26.702 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.135 38.372 27.760 1.00 0.00 H new ATOM 0 HH21 ARG A 13 26.873 36.912 30.336 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.317 37.478 29.720 1.00 0.00 H new ATOM 213 N SER A 14 32.294 34.295 29.695 1.00 0.00 N ATOM 214 CA SER A 14 33.141 34.398 30.892 1.00 0.00 C ATOM 215 C SER A 14 34.636 34.382 30.537 1.00 0.00 C ATOM 216 O SER A 14 35.400 35.217 31.018 1.00 0.00 O ATOM 217 CB SER A 14 32.857 33.264 31.871 1.00 0.00 C ATOM 218 OG SER A 14 33.679 33.415 33.004 1.00 0.00 O ATOM 0 H SER A 14 31.653 33.501 29.709 1.00 0.00 H new ATOM 0 HA SER A 14 32.897 35.352 31.359 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.807 33.275 32.164 1.00 0.00 H new ATOM 0 HB3 SER A 14 33.045 32.301 31.396 1.00 0.00 H new ATOM 0 HG SER A 14 33.499 32.689 33.638 1.00 0.00 H new ATOM 224 N LEU A 15 35.022 33.502 29.606 1.00 0.00 N ATOM 225 CA LEU A 15 36.394 33.340 29.115 1.00 0.00 C ATOM 226 C LEU A 15 36.765 34.320 27.984 1.00 0.00 C ATOM 227 O LEU A 15 37.908 34.323 27.534 1.00 0.00 O ATOM 228 CB LEU A 15 36.573 31.898 28.589 1.00 0.00 C ATOM 229 CG LEU A 15 36.052 30.748 29.473 1.00 0.00 C ATOM 230 CD1 LEU A 15 36.352 29.432 28.766 1.00 0.00 C ATOM 231 CD2 LEU A 15 36.701 30.718 30.856 1.00 0.00 C ATOM 0 H LEU A 15 34.365 32.862 29.159 1.00 0.00 H new ATOM 0 HA LEU A 15 37.053 33.553 29.956 1.00 0.00 H new ATOM 0 HB2 LEU A 15 36.077 31.829 27.621 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.636 31.733 28.415 1.00 0.00 H new ATOM 0 HG LEU A 15 34.983 30.901 29.621 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.992 28.602 29.374 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.851 29.417 27.798 1.00 0.00 H new ATOM 0 HD13 LEU A 15 37.428 29.334 28.620 1.00 0.00 H new ATOM 0 HD21 LEU A 15 36.293 29.887 31.431 1.00 0.00 H new ATOM 0 HD22 LEU A 15 37.778 30.592 30.750 1.00 0.00 H new ATOM 0 HD23 LEU A 15 36.495 31.654 31.375 1.00 0.00 H new ATOM 243 N GLY A 16 35.817 35.110 27.472 1.00 0.00 N ATOM 244 CA GLY A 16 36.012 35.922 26.270 1.00 0.00 C ATOM 245 C GLY A 16 36.179 35.105 24.980 1.00 0.00 C ATOM 246 O GLY A 16 36.841 35.584 24.055 1.00 0.00 O ATOM 0 H GLY A 16 34.888 35.204 27.883 1.00 0.00 H new ATOM 0 HA2 GLY A 16 35.160 36.592 26.155 1.00 0.00 H new ATOM 0 HA3 GLY A 16 36.893 36.548 26.407 1.00 0.00 H new ATOM 250 N LEU A 17 35.609 33.891 24.928 1.00 0.00 N ATOM 251 CA LEU A 17 35.629 32.959 23.786 1.00 0.00 C ATOM 252 C LEU A 17 34.237 32.794 23.160 1.00 0.00 C ATOM 253 O LEU A 17 33.220 32.986 23.834 1.00 0.00 O ATOM 254 CB LEU A 17 36.144 31.575 24.228 1.00 0.00 C ATOM 255 CG LEU A 17 37.575 31.514 24.784 1.00 0.00 C ATOM 256 CD1 LEU A 17 38.029 30.067 24.981 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.612 32.198 23.892 1.00 0.00 C ATOM 0 H LEU A 17 35.094 33.512 25.723 1.00 0.00 H new ATOM 0 HA LEU A 17 36.299 33.385 23.039 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.467 31.188 24.989 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.082 30.901 23.374 1.00 0.00 H new ATOM 0 HG LEU A 17 37.524 32.048 25.733 1.00 0.00 H new ATOM 0 HD11 LEU A 17 39.045 30.055 25.375 1.00 0.00 H new ATOM 0 HD12 LEU A 17 37.361 29.569 25.684 1.00 0.00 H new ATOM 0 HD13 LEU A 17 38.005 29.545 24.025 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.598 32.114 24.350 1.00 0.00 H new ATOM 0 HD22 LEU A 17 38.624 31.717 22.914 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.354 33.251 23.776 1.00 0.00 H new ATOM 269 N LEU A 18 34.174 32.387 21.891 1.00 0.00 N ATOM 270 CA LEU A 18 32.923 31.971 21.256 1.00 0.00 C ATOM 271 C LEU A 18 32.414 30.672 21.898 1.00 0.00 C ATOM 272 O LEU A 18 33.187 29.743 22.136 1.00 0.00 O ATOM 273 CB LEU A 18 33.132 31.746 19.744 1.00 0.00 C ATOM 274 CG LEU A 18 33.265 33.023 18.900 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.696 32.654 17.479 1.00 0.00 C ATOM 276 CD2 LEU A 18 31.932 33.767 18.801 1.00 0.00 C ATOM 0 H LEU A 18 34.986 32.337 21.276 1.00 0.00 H new ATOM 0 HA LEU A 18 32.186 32.762 21.399 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.029 31.143 19.604 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.294 31.163 19.361 1.00 0.00 H new ATOM 0 HG LEU A 18 34.003 33.662 19.385 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.790 33.560 16.881 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.656 32.139 17.512 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.949 31.999 17.031 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.061 34.665 18.197 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.188 33.120 18.335 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.596 34.046 19.800 1.00 0.00 H new ATOM 288 N GLY A 19 31.106 30.609 22.148 1.00 0.00 N ATOM 289 CA GLY A 19 30.404 29.374 22.500 1.00 0.00 C ATOM 290 C GLY A 19 29.965 28.642 21.232 1.00 0.00 C ATOM 291 O GLY A 19 29.432 29.271 20.311 1.00 0.00 O ATOM 0 H GLY A 19 30.496 31.425 22.111 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.055 28.732 23.093 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.535 29.603 23.117 1.00 0.00 H new ATOM 295 N LYS A 20 30.261 27.344 21.149 1.00 0.00 N ATOM 296 CA LYS A 20 30.147 26.502 19.954 1.00 0.00 C ATOM 297 C LYS A 20 29.968 25.024 20.355 1.00 0.00 C ATOM 298 O LYS A 20 30.468 24.605 21.396 1.00 0.00 O ATOM 299 CB LYS A 20 31.410 26.815 19.134 1.00 0.00 C ATOM 300 CG LYS A 20 31.522 26.060 17.816 1.00 0.00 C ATOM 301 CD LYS A 20 32.374 24.811 18.007 1.00 0.00 C ATOM 302 CE LYS A 20 32.178 23.915 16.797 1.00 0.00 C ATOM 303 NZ LYS A 20 33.201 22.853 16.735 1.00 0.00 N1+ ATOM 0 H LYS A 20 30.605 26.823 21.956 1.00 0.00 H new ATOM 0 HA LYS A 20 29.267 26.705 19.344 1.00 0.00 H new ATOM 0 HB2 LYS A 20 31.435 27.885 18.926 1.00 0.00 H new ATOM 0 HB3 LYS A 20 32.286 26.588 19.742 1.00 0.00 H new ATOM 0 HG2 LYS A 20 30.530 25.783 17.459 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.967 26.702 17.055 1.00 0.00 H new ATOM 0 HD2 LYS A 20 33.425 25.080 18.115 1.00 0.00 H new ATOM 0 HD3 LYS A 20 32.084 24.288 18.918 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.186 23.464 16.835 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.221 24.515 15.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.036 22.261 15.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 34.146 23.284 16.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 33.143 22.265 17.591 1.00 0.00 H new ATOM 317 N CYS A 21 29.252 24.213 19.572 1.00 0.00 N ATOM 318 CA CYS A 21 29.019 22.793 19.878 1.00 0.00 C ATOM 319 C CYS A 21 30.077 21.872 19.241 1.00 0.00 C ATOM 320 O CYS A 21 30.186 21.806 18.014 1.00 0.00 O ATOM 321 CB CYS A 21 27.617 22.371 19.410 1.00 0.00 C ATOM 322 SG CYS A 21 26.223 23.353 20.031 1.00 0.00 S ATOM 0 H CYS A 21 28.814 24.521 18.704 1.00 0.00 H new ATOM 0 HA CYS A 21 29.097 22.685 20.960 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.598 22.403 18.321 1.00 0.00 H new ATOM 0 HB3 CYS A 21 27.459 21.333 19.701 1.00 0.00 H new ATOM 327 N ILE A 22 30.825 21.113 20.052 1.00 0.00 N ATOM 328 CA ILE A 22 31.788 20.095 19.557 1.00 0.00 C ATOM 329 C ILE A 22 31.071 18.867 18.956 1.00 0.00 C ATOM 330 O ILE A 22 31.651 18.097 18.190 1.00 0.00 O ATOM 331 CB ILE A 22 32.758 19.695 20.702 1.00 0.00 C ATOM 332 CG1 ILE A 22 33.962 18.900 20.157 1.00 0.00 C ATOM 333 CG2 ILE A 22 32.061 18.915 21.836 1.00 0.00 C ATOM 334 CD1 ILE A 22 35.149 18.839 21.125 1.00 0.00 C ATOM 0 H ILE A 22 30.787 21.180 21.069 1.00 0.00 H new ATOM 0 HA ILE A 22 32.369 20.533 18.746 1.00 0.00 H new ATOM 0 HB ILE A 22 33.119 20.627 21.136 1.00 0.00 H new ATOM 0 HG12 ILE A 22 33.641 17.884 19.925 1.00 0.00 H new ATOM 0 HG13 ILE A 22 34.291 19.352 19.221 1.00 0.00 H new ATOM 0 HG21 ILE A 22 32.790 18.664 22.606 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.273 19.530 22.270 1.00 0.00 H new ATOM 0 HG23 ILE A 22 31.627 17.999 21.434 1.00 0.00 H new ATOM 0 HD11 ILE A 22 35.958 18.264 20.674 1.00 0.00 H new ATOM 0 HD12 ILE A 22 35.497 19.850 21.338 1.00 0.00 H new ATOM 0 HD13 ILE A 22 34.837 18.360 22.053 1.00 0.00 H new ATOM 346 N GLY A 23 29.806 18.687 19.338 1.00 0.00 N ATOM 347 CA GLY A 23 28.974 17.523 19.067 1.00 0.00 C ATOM 348 C GLY A 23 28.258 17.127 20.354 1.00 0.00 C ATOM 349 O GLY A 23 28.913 16.723 21.318 1.00 0.00 O ATOM 0 H GLY A 23 29.308 19.395 19.877 1.00 0.00 H new ATOM 0 HA2 GLY A 23 28.249 17.750 18.285 1.00 0.00 H new ATOM 0 HA3 GLY A 23 29.586 16.697 18.705 1.00 0.00 H new ATOM 353 N GLU A 24 26.942 17.322 20.406 1.00 0.00 N ATOM 354 CA GLU A 24 26.044 17.115 21.558 1.00 0.00 C ATOM 355 C GLU A 24 26.335 17.955 22.827 1.00 0.00 C ATOM 356 O GLU A 24 25.495 18.027 23.719 1.00 0.00 O ATOM 357 CB GLU A 24 25.955 15.617 21.911 1.00 0.00 C ATOM 358 CG GLU A 24 25.891 14.651 20.718 1.00 0.00 C ATOM 359 CD GLU A 24 24.806 15.015 19.700 1.00 0.00 C ATOM 360 OE1 GLU A 24 23.612 14.996 20.054 1.00 0.00 O ATOM 361 OE2 GLU A 24 25.134 15.271 18.507 1.00 0.00 O1- ATOM 0 H GLU A 24 26.430 17.653 19.588 1.00 0.00 H new ATOM 0 HA GLU A 24 25.082 17.492 21.210 1.00 0.00 H new ATOM 0 HB2 GLU A 24 26.820 15.355 22.520 1.00 0.00 H new ATOM 0 HB3 GLU A 24 25.071 15.461 22.529 1.00 0.00 H new ATOM 0 HG2 GLU A 24 26.859 14.638 20.218 1.00 0.00 H new ATOM 0 HG3 GLU A 24 25.709 13.641 21.086 1.00 0.00 H new ATOM 368 N GLU A 25 27.499 18.600 22.929 1.00 0.00 N ATOM 369 CA GLU A 25 27.986 19.328 24.109 1.00 0.00 C ATOM 370 C GLU A 25 28.614 20.688 23.725 1.00 0.00 C ATOM 371 O GLU A 25 29.126 20.867 22.616 1.00 0.00 O ATOM 372 CB GLU A 25 29.030 18.475 24.859 1.00 0.00 C ATOM 373 CG GLU A 25 28.582 17.079 25.340 1.00 0.00 C ATOM 374 CD GLU A 25 27.626 17.074 26.543 1.00 0.00 C ATOM 375 OE1 GLU A 25 26.889 16.068 26.708 1.00 0.00 O ATOM 376 OE2 GLU A 25 27.635 18.022 27.366 1.00 0.00 O1- ATOM 0 H GLU A 25 28.162 18.632 22.155 1.00 0.00 H new ATOM 0 HA GLU A 25 27.129 19.521 24.754 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.894 18.347 24.207 1.00 0.00 H new ATOM 0 HB3 GLU A 25 29.367 19.040 25.728 1.00 0.00 H new ATOM 0 HG2 GLU A 25 28.097 16.565 24.510 1.00 0.00 H new ATOM 0 HG3 GLU A 25 29.469 16.500 25.599 1.00 0.00 H new ATOM 383 N CYS A 26 28.582 21.648 24.652 1.00 0.00 N ATOM 384 CA CYS A 26 29.192 22.980 24.534 1.00 0.00 C ATOM 385 C CYS A 26 30.728 22.944 24.656 1.00 0.00 C ATOM 386 O CYS A 26 31.277 22.171 25.447 1.00 0.00 O ATOM 387 CB CYS A 26 28.580 23.875 25.628 1.00 0.00 C ATOM 388 SG CYS A 26 29.428 25.441 25.994 1.00 0.00 S ATOM 0 H CYS A 26 28.110 21.515 25.546 1.00 0.00 H new ATOM 0 HA CYS A 26 28.982 23.378 23.541 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.554 24.106 25.340 1.00 0.00 H new ATOM 0 HB3 CYS A 26 28.530 23.295 26.550 1.00 0.00 H new ATOM 393 N LYS A 27 31.404 23.832 23.916 1.00 0.00 N ATOM 394 CA LYS A 27 32.846 24.119 23.955 1.00 0.00 C ATOM 395 C LYS A 27 33.118 25.616 23.720 1.00 0.00 C ATOM 396 O LYS A 27 32.372 26.295 23.014 1.00 0.00 O ATOM 397 CB LYS A 27 33.564 23.248 22.901 1.00 0.00 C ATOM 398 CG LYS A 27 34.744 22.410 23.421 1.00 0.00 C ATOM 399 CD LYS A 27 34.343 21.222 24.314 1.00 0.00 C ATOM 400 CE LYS A 27 34.275 21.601 25.797 1.00 0.00 C ATOM 401 NZ LYS A 27 34.005 20.429 26.654 1.00 0.00 N1+ ATOM 0 H LYS A 27 30.925 24.410 23.225 1.00 0.00 H new ATOM 0 HA LYS A 27 33.235 23.874 24.944 1.00 0.00 H new ATOM 0 HB2 LYS A 27 32.833 22.574 22.454 1.00 0.00 H new ATOM 0 HB3 LYS A 27 33.927 23.898 22.105 1.00 0.00 H new ATOM 0 HG2 LYS A 27 35.308 22.032 22.568 1.00 0.00 H new ATOM 0 HG3 LYS A 27 35.414 23.060 23.983 1.00 0.00 H new ATOM 0 HD2 LYS A 27 33.373 20.842 23.994 1.00 0.00 H new ATOM 0 HD3 LYS A 27 35.061 20.413 24.181 1.00 0.00 H new ATOM 0 HE2 LYS A 27 35.216 22.061 26.097 1.00 0.00 H new ATOM 0 HE3 LYS A 27 33.494 22.347 25.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 33.967 20.728 27.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 33.095 20.005 26.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 34.763 19.728 26.532 1.00 0.00 H new ATOM 415 N CYS A 28 34.213 26.106 24.294 1.00 0.00 N ATOM 416 CA CYS A 28 34.682 27.489 24.200 1.00 0.00 C ATOM 417 C CYS A 28 35.924 27.575 23.302 1.00 0.00 C ATOM 418 O CYS A 28 36.899 26.853 23.524 1.00 0.00 O ATOM 419 CB CYS A 28 34.935 28.014 25.614 1.00 0.00 C ATOM 420 SG CYS A 28 33.538 27.873 26.763 1.00 0.00 S ATOM 0 H CYS A 28 34.827 25.525 24.864 1.00 0.00 H new ATOM 0 HA CYS A 28 33.926 28.120 23.733 1.00 0.00 H new ATOM 0 HB2 CYS A 28 35.785 27.477 26.035 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.223 29.063 25.547 1.00 0.00 H new ATOM 425 N VAL A 29 35.897 28.444 22.286 1.00 0.00 N ATOM 426 CA VAL A 29 36.902 28.500 21.202 1.00 0.00 C ATOM 427 C VAL A 29 37.221 29.938 20.743 1.00 0.00 C ATOM 428 O VAL A 29 36.380 30.825 20.909 1.00 0.00 O ATOM 429 CB VAL A 29 36.467 27.635 19.997 1.00 0.00 C ATOM 430 CG1 VAL A 29 36.596 26.133 20.290 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.030 27.918 19.540 1.00 0.00 C ATOM 0 H VAL A 29 35.163 29.146 22.186 1.00 0.00 H new ATOM 0 HA VAL A 29 37.821 28.092 21.622 1.00 0.00 H new ATOM 0 HB VAL A 29 37.149 27.914 19.194 1.00 0.00 H new ATOM 0 HG11 VAL A 29 36.280 25.563 19.416 1.00 0.00 H new ATOM 0 HG12 VAL A 29 37.634 25.895 20.522 1.00 0.00 H new ATOM 0 HG13 VAL A 29 35.966 25.873 21.140 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.786 27.279 18.691 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.341 27.713 20.359 1.00 0.00 H new ATOM 0 HG23 VAL A 29 34.941 28.963 19.244 1.00 0.00 H new ATOM 441 N PRO A 30 38.412 30.206 20.171 1.00 0.00 N ATOM 442 CA PRO A 30 38.821 31.558 19.775 1.00 0.00 C ATOM 443 C PRO A 30 37.907 32.249 18.753 1.00 0.00 C ATOM 444 O PRO A 30 37.397 31.628 17.814 1.00 0.00 O ATOM 445 CB PRO A 30 40.241 31.413 19.214 1.00 0.00 C ATOM 446 CG PRO A 30 40.783 30.184 19.935 1.00 0.00 C ATOM 447 CD PRO A 30 39.547 29.295 20.044 1.00 0.00 C ATOM 0 HA PRO A 30 38.762 32.207 20.648 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.233 31.274 18.133 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.845 32.297 19.417 1.00 0.00 H new ATOM 0 HG2 PRO A 30 41.582 29.702 19.371 1.00 0.00 H new ATOM 0 HG3 PRO A 30 41.191 30.435 20.914 1.00 0.00 H new ATOM 0 HD2 PRO A 30 39.443 28.661 19.164 1.00 0.00 H new ATOM 0 HD3 PRO A 30 39.616 28.633 20.907 1.00 0.00 H new ATOM 455 N TYR A 31 37.784 33.569 18.896 1.00 0.00 N ATOM 456 CA TYR A 31 37.175 34.454 17.902 1.00 0.00 C ATOM 457 C TYR A 31 38.036 34.512 16.633 1.00 0.00 C ATOM 458 O TYR A 31 39.271 34.452 16.689 1.00 0.00 O ATOM 459 CB TYR A 31 36.991 35.870 18.475 1.00 0.00 C ATOM 460 CG TYR A 31 35.753 36.046 19.327 1.00 0.00 C ATOM 461 CD1 TYR A 31 35.762 35.701 20.693 1.00 0.00 C ATOM 462 CD2 TYR A 31 34.581 36.562 18.740 1.00 0.00 C ATOM 463 CE1 TYR A 31 34.591 35.852 21.460 1.00 0.00 C ATOM 464 CE2 TYR A 31 33.412 36.718 19.505 1.00 0.00 C ATOM 465 CZ TYR A 31 33.410 36.344 20.865 1.00 0.00 C ATOM 466 OH TYR A 31 32.264 36.436 21.591 1.00 0.00 O ATOM 0 H TYR A 31 38.113 34.064 19.725 1.00 0.00 H new ATOM 0 HA TYR A 31 36.196 34.050 17.645 1.00 0.00 H new ATOM 0 HB2 TYR A 31 37.867 36.123 19.072 1.00 0.00 H new ATOM 0 HB3 TYR A 31 36.952 36.580 17.649 1.00 0.00 H new ATOM 0 HD1 TYR A 31 36.664 35.322 21.150 1.00 0.00 H new ATOM 0 HD2 TYR A 31 34.581 36.839 17.696 1.00 0.00 H new ATOM 0 HE1 TYR A 31 34.597 35.590 22.508 1.00 0.00 H new ATOM 0 HE2 TYR A 31 32.519 37.123 19.053 1.00 0.00 H new ATOM 0 HH TYR A 31 31.548 36.796 21.027 1.00 0.00 H new ATOM 476 N ASN A 32 37.379 34.674 15.484 1.00 0.00 N ATOM 477 CA ASN A 32 37.999 34.824 14.165 1.00 0.00 C ATOM 478 C ASN A 32 37.781 36.241 13.639 1.00 0.00 C ATOM 479 O ASN A 32 38.719 37.061 13.767 1.00 0.00 O ATOM 480 CB ASN A 32 37.472 33.723 13.210 1.00 0.00 C ATOM 481 CG ASN A 32 37.626 32.290 13.696 1.00 0.00 C ATOM 482 OD1 ASN A 32 36.799 31.430 13.430 1.00 0.00 O ATOM 483 ND2 ASN A 32 38.663 31.960 14.420 1.00 0.00 N ATOM 484 OXT ASN A 32 36.693 36.530 13.097 1.00 0.00 O1- ATOM 0 H ASN A 32 36.360 34.706 15.444 1.00 0.00 H new ATOM 0 HA ASN A 32 39.078 34.687 14.237 1.00 0.00 H new ATOM 0 HB2 ASN A 32 36.415 33.910 13.020 1.00 0.00 H new ATOM 0 HB3 ASN A 32 37.989 33.820 12.255 1.00 0.00 H new ATOM 0 HD21 ASN A 32 38.770 31.001 14.751 1.00 0.00 H new ATOM 0 HD22 ASN A 32 39.366 32.661 14.654 1.00 0.00 H new TER 491 ASN A 32