USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 237 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+ 144:sc= 0.031 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.0402 K(o=-0.04,f=-5.5!) USER MOD Single : A 11 SER OG : rot 180:sc= 0.053 USER MOD Single : A 14 SER OG : rot 77:sc= 0.716 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -142:sc= 0.136 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.0151 X(o=-0.015,f=-0.034) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.261 21.024 21.386 1.00 0.00 N ATOM 2 CA ALA A 1 14.834 20.047 20.364 1.00 0.00 C ATOM 3 C ALA A 1 15.680 18.773 20.450 1.00 0.00 C ATOM 4 O ALA A 1 16.864 18.842 20.790 1.00 0.00 O ATOM 5 CB ALA A 1 14.885 20.654 18.955 1.00 0.00 C ATOM 0 H1 ALA A 1 15.184 21.986 21.000 1.00 0.00 H new ATOM 0 H2 ALA A 1 14.652 20.938 22.224 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.248 20.836 21.655 1.00 0.00 H new ATOM 0 HA ALA A 1 13.797 19.780 20.565 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.565 19.909 18.226 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.222 21.518 18.907 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.905 20.967 18.730 1.00 0.00 H new ATOM 13 N PHE A 2 15.072 17.617 20.169 1.00 0.00 N ATOM 14 CA PHE A 2 15.672 16.280 20.317 1.00 0.00 C ATOM 15 C PHE A 2 16.771 15.990 19.267 1.00 0.00 C ATOM 16 O PHE A 2 17.092 16.848 18.444 1.00 0.00 O ATOM 17 CB PHE A 2 14.537 15.237 20.294 1.00 0.00 C ATOM 18 CG PHE A 2 13.460 15.466 21.343 1.00 0.00 C ATOM 19 CD1 PHE A 2 12.145 15.777 20.952 1.00 0.00 C ATOM 20 CD2 PHE A 2 13.791 15.387 22.711 1.00 0.00 C ATOM 21 CE1 PHE A 2 11.172 16.050 21.925 1.00 0.00 C ATOM 22 CE2 PHE A 2 12.814 15.656 23.683 1.00 0.00 C ATOM 23 CZ PHE A 2 11.512 16.005 23.286 1.00 0.00 C ATOM 0 H PHE A 2 14.114 17.581 19.820 1.00 0.00 H new ATOM 0 HA PHE A 2 16.194 16.227 21.273 1.00 0.00 H new ATOM 0 HB2 PHE A 2 14.074 15.242 19.307 1.00 0.00 H new ATOM 0 HB3 PHE A 2 14.966 14.246 20.440 1.00 0.00 H new ATOM 0 HD1 PHE A 2 11.885 15.806 19.904 1.00 0.00 H new ATOM 0 HD2 PHE A 2 14.794 15.120 23.011 1.00 0.00 H new ATOM 0 HE1 PHE A 2 10.163 16.294 21.627 1.00 0.00 H new ATOM 0 HE2 PHE A 2 13.062 15.595 24.732 1.00 0.00 H new ATOM 0 HZ PHE A 2 10.768 16.240 24.033 1.00 0.00 H new ATOM 33 N CYS A 3 17.365 14.787 19.293 1.00 0.00 N ATOM 34 CA CYS A 3 18.525 14.369 18.482 1.00 0.00 C ATOM 35 C CYS A 3 18.237 14.166 16.964 1.00 0.00 C ATOM 36 O CYS A 3 18.664 13.177 16.355 1.00 0.00 O ATOM 37 CB CYS A 3 19.138 13.127 19.154 1.00 0.00 C ATOM 38 SG CYS A 3 20.739 12.522 18.536 1.00 0.00 S ATOM 0 H CYS A 3 17.036 14.043 19.908 1.00 0.00 H new ATOM 0 HA CYS A 3 19.243 15.189 18.467 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.251 13.344 20.216 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.418 12.313 19.070 1.00 0.00 H new ATOM 43 N ASN A 4 17.518 15.098 16.326 1.00 0.00 N ATOM 44 CA ASN A 4 17.264 15.093 14.887 1.00 0.00 C ATOM 45 C ASN A 4 18.495 15.522 14.068 1.00 0.00 C ATOM 46 O ASN A 4 19.487 16.000 14.613 1.00 0.00 O ATOM 47 CB ASN A 4 16.036 15.976 14.560 1.00 0.00 C ATOM 48 CG ASN A 4 15.171 15.238 13.572 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.482 15.208 12.388 1.00 0.00 O ATOM 50 ND2 ASN A 4 14.109 14.627 14.034 1.00 0.00 N ATOM 0 H ASN A 4 17.091 15.889 16.807 1.00 0.00 H new ATOM 0 HA ASN A 4 17.047 14.065 14.596 1.00 0.00 H new ATOM 0 HB2 ASN A 4 15.473 16.195 15.468 1.00 0.00 H new ATOM 0 HB3 ASN A 4 16.356 16.932 14.145 1.00 0.00 H new ATOM 0 HD21 ASN A 4 13.507 14.102 13.400 1.00 0.00 H new ATOM 0 HD22 ASN A 4 13.884 14.676 15.028 1.00 0.00 H new ATOM 57 N LEU A 5 18.403 15.371 12.744 1.00 0.00 N ATOM 58 CA LEU A 5 19.361 15.918 11.783 1.00 0.00 C ATOM 59 C LEU A 5 18.620 16.465 10.562 1.00 0.00 C ATOM 60 O LEU A 5 18.680 17.670 10.313 1.00 0.00 O ATOM 61 CB LEU A 5 20.442 14.872 11.447 1.00 0.00 C ATOM 62 CG LEU A 5 21.579 15.410 10.548 1.00 0.00 C ATOM 63 CD1 LEU A 5 22.808 14.530 10.738 1.00 0.00 C ATOM 64 CD2 LEU A 5 21.246 15.404 9.054 1.00 0.00 C ATOM 0 H LEU A 5 17.643 14.853 12.302 1.00 0.00 H new ATOM 0 HA LEU A 5 19.893 16.763 12.220 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.873 14.499 12.376 1.00 0.00 H new ATOM 0 HB3 LEU A 5 19.971 14.024 10.951 1.00 0.00 H new ATOM 0 HG LEU A 5 21.742 16.445 10.848 1.00 0.00 H new ATOM 0 HD11 LEU A 5 23.619 14.897 10.110 1.00 0.00 H new ATOM 0 HD12 LEU A 5 23.117 14.558 11.783 1.00 0.00 H new ATOM 0 HD13 LEU A 5 22.568 13.504 10.458 1.00 0.00 H new ATOM 0 HD21 LEU A 5 22.093 15.796 8.491 1.00 0.00 H new ATOM 0 HD22 LEU A 5 21.037 14.384 8.732 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.371 16.028 8.874 1.00 0.00 H new ATOM 76 N ARG A 6 17.856 15.629 9.844 1.00 0.00 N ATOM 77 CA ARG A 6 17.146 16.067 8.625 1.00 0.00 C ATOM 78 C ARG A 6 16.056 17.103 8.899 1.00 0.00 C ATOM 79 O ARG A 6 15.722 17.877 8.003 1.00 0.00 O ATOM 80 CB ARG A 6 16.645 14.874 7.795 1.00 0.00 C ATOM 81 CG ARG A 6 15.502 14.034 8.384 1.00 0.00 C ATOM 82 CD ARG A 6 15.153 12.860 7.457 1.00 0.00 C ATOM 83 NE ARG A 6 16.223 11.849 7.355 1.00 0.00 N ATOM 84 CZ ARG A 6 16.295 10.871 6.470 1.00 0.00 C ATOM 85 NH1 ARG A 6 15.379 10.682 5.567 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 17.301 10.051 6.458 1.00 0.00 N ATOM 0 H ARG A 6 17.712 14.648 10.082 1.00 0.00 H new ATOM 0 HA ARG A 6 17.882 16.588 8.012 1.00 0.00 H new ATOM 0 HB2 ARG A 6 16.321 15.251 6.825 1.00 0.00 H new ATOM 0 HB3 ARG A 6 17.491 14.211 7.613 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.791 13.655 9.364 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.623 14.661 8.531 1.00 0.00 H new ATOM 0 HD2 ARG A 6 14.244 12.380 7.819 1.00 0.00 H new ATOM 0 HD3 ARG A 6 14.934 13.247 6.462 1.00 0.00 H new ATOM 0 HE ARG A 6 16.981 11.911 8.034 1.00 0.00 H new ATOM 0 HH11 ARG A 6 14.569 11.301 5.525 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.470 9.915 4.901 1.00 0.00 H new ATOM 0 HH21 ARG A 6 18.053 10.156 7.139 1.00 0.00 H new ATOM 0 HH22 ARG A 6 17.340 9.302 5.767 1.00 0.00 H new ATOM 100 N ARG A 7 15.530 17.151 10.129 1.00 0.00 N ATOM 101 CA ARG A 7 14.650 18.227 10.615 1.00 0.00 C ATOM 102 C ARG A 7 15.423 19.334 11.344 1.00 0.00 C ATOM 103 O ARG A 7 15.084 20.504 11.181 1.00 0.00 O ATOM 104 CB ARG A 7 13.556 17.638 11.522 1.00 0.00 C ATOM 105 CG ARG A 7 12.746 16.475 10.909 1.00 0.00 C ATOM 106 CD ARG A 7 12.139 16.736 9.519 1.00 0.00 C ATOM 107 NE ARG A 7 11.368 15.560 9.078 1.00 0.00 N ATOM 108 CZ ARG A 7 10.542 15.471 8.053 1.00 0.00 C ATOM 109 NH1 ARG A 7 10.477 16.345 7.093 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 9.730 14.464 7.963 1.00 0.00 N ATOM 0 H ARG A 7 15.706 16.431 10.829 1.00 0.00 H new ATOM 0 HA ARG A 7 14.188 18.692 9.744 1.00 0.00 H new ATOM 0 HB2 ARG A 7 14.021 17.289 12.444 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.865 18.436 11.795 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.395 15.602 10.842 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.938 16.220 11.595 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.493 17.613 9.554 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.931 16.952 8.802 1.00 0.00 H new ATOM 0 HE ARG A 7 11.487 14.712 9.632 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.089 17.161 7.104 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.814 16.215 6.329 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.731 13.742 8.684 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.091 14.394 7.171 1.00 0.00 H new ATOM 124 N CYS A 8 16.474 18.993 12.097 1.00 0.00 N ATOM 125 CA CYS A 8 17.244 19.953 12.907 1.00 0.00 C ATOM 126 C CYS A 8 18.037 20.969 12.052 1.00 0.00 C ATOM 127 O CYS A 8 18.116 22.155 12.372 1.00 0.00 O ATOM 128 CB CYS A 8 18.197 19.186 13.828 1.00 0.00 C ATOM 129 SG CYS A 8 19.297 20.233 14.813 1.00 0.00 S ATOM 0 H CYS A 8 16.820 18.036 12.164 1.00 0.00 H new ATOM 0 HA CYS A 8 16.529 20.532 13.492 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.608 18.565 14.502 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.804 18.513 13.222 1.00 0.00 H new ATOM 134 N GLU A 9 18.589 20.523 10.917 1.00 0.00 N ATOM 135 CA GLU A 9 19.299 21.386 9.962 1.00 0.00 C ATOM 136 C GLU A 9 18.419 22.550 9.461 1.00 0.00 C ATOM 137 O GLU A 9 18.930 23.643 9.242 1.00 0.00 O ATOM 138 CB GLU A 9 19.789 20.528 8.779 1.00 0.00 C ATOM 139 CG GLU A 9 21.018 19.647 9.095 1.00 0.00 C ATOM 140 CD GLU A 9 22.352 20.342 8.782 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.472 21.561 9.007 1.00 0.00 O ATOM 142 OE2 GLU A 9 23.292 19.698 8.254 1.00 0.00 O1- ATOM 0 H GLU A 9 18.556 19.544 10.632 1.00 0.00 H new ATOM 0 HA GLU A 9 20.150 21.836 10.474 1.00 0.00 H new ATOM 0 HB2 GLU A 9 18.972 19.886 8.449 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.034 21.186 7.945 1.00 0.00 H new ATOM 0 HG2 GLU A 9 20.998 19.370 10.149 1.00 0.00 H new ATOM 0 HG3 GLU A 9 20.953 18.723 8.521 1.00 0.00 H new ATOM 149 N LEU A 10 17.097 22.362 9.349 1.00 0.00 N ATOM 150 CA LEU A 10 16.156 23.367 8.827 1.00 0.00 C ATOM 151 C LEU A 10 16.065 24.623 9.717 1.00 0.00 C ATOM 152 O LEU A 10 16.043 25.753 9.212 1.00 0.00 O ATOM 153 CB LEU A 10 14.755 22.737 8.683 1.00 0.00 C ATOM 154 CG LEU A 10 14.679 21.388 7.945 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.237 20.881 7.953 1.00 0.00 C ATOM 156 CD2 LEU A 10 15.148 21.497 6.496 1.00 0.00 C ATOM 0 H LEU A 10 16.642 21.492 9.623 1.00 0.00 H new ATOM 0 HA LEU A 10 16.536 23.687 7.857 1.00 0.00 H new ATOM 0 HB2 LEU A 10 14.337 22.604 9.681 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.114 23.447 8.161 1.00 0.00 H new ATOM 0 HG LEU A 10 15.339 20.695 8.467 1.00 0.00 H new ATOM 0 HD11 LEU A 10 13.184 19.926 7.430 1.00 0.00 H new ATOM 0 HD12 LEU A 10 12.903 20.750 8.982 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.594 21.605 7.452 1.00 0.00 H new ATOM 0 HD21 LEU A 10 15.076 20.521 6.016 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.520 22.210 5.963 1.00 0.00 H new ATOM 0 HD23 LEU A 10 16.183 21.837 6.473 1.00 0.00 H new ATOM 168 N SER A 11 16.028 24.426 11.036 1.00 0.00 N ATOM 169 CA SER A 11 15.964 25.490 12.044 1.00 0.00 C ATOM 170 C SER A 11 17.323 26.155 12.278 1.00 0.00 C ATOM 171 O SER A 11 17.381 27.372 12.457 1.00 0.00 O ATOM 172 CB SER A 11 15.388 24.937 13.353 1.00 0.00 C ATOM 173 OG SER A 11 15.886 23.650 13.673 1.00 0.00 O ATOM 0 H SER A 11 16.042 23.493 11.447 1.00 0.00 H new ATOM 0 HA SER A 11 15.301 26.267 11.663 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.622 25.624 14.166 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.302 24.892 13.276 1.00 0.00 H new ATOM 0 HG SER A 11 15.489 23.346 14.516 1.00 0.00 H new ATOM 179 N CYS A 12 18.423 25.402 12.213 1.00 0.00 N ATOM 180 CA CYS A 12 19.773 25.975 12.271 1.00 0.00 C ATOM 181 C CYS A 12 20.166 26.772 11.010 1.00 0.00 C ATOM 182 O CYS A 12 20.688 27.886 11.117 1.00 0.00 O ATOM 183 CB CYS A 12 20.807 24.879 12.551 1.00 0.00 C ATOM 184 SG CYS A 12 20.665 24.048 14.153 1.00 0.00 S ATOM 0 H CYS A 12 18.406 24.386 12.119 1.00 0.00 H new ATOM 0 HA CYS A 12 19.761 26.692 13.092 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.732 24.127 11.766 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.802 25.318 12.478 1.00 0.00 H new ATOM 189 N ARG A 13 19.897 26.258 9.802 1.00 0.00 N ATOM 190 CA ARG A 13 20.216 26.945 8.533 1.00 0.00 C ATOM 191 C ARG A 13 19.425 28.238 8.342 1.00 0.00 C ATOM 192 O ARG A 13 19.906 29.154 7.677 1.00 0.00 O ATOM 193 CB ARG A 13 20.013 25.978 7.356 1.00 0.00 C ATOM 194 CG ARG A 13 21.129 24.922 7.353 1.00 0.00 C ATOM 195 CD ARG A 13 20.814 23.750 6.433 1.00 0.00 C ATOM 196 NE ARG A 13 21.878 22.739 6.531 1.00 0.00 N ATOM 197 CZ ARG A 13 22.680 22.305 5.581 1.00 0.00 C ATOM 198 NH1 ARG A 13 22.684 22.803 4.379 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 23.510 21.340 5.839 1.00 0.00 N ATOM 0 H ARG A 13 19.450 25.350 9.672 1.00 0.00 H new ATOM 0 HA ARG A 13 21.263 27.245 8.572 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.040 25.493 7.436 1.00 0.00 H new ATOM 0 HB3 ARG A 13 20.018 26.529 6.415 1.00 0.00 H new ATOM 0 HG2 ARG A 13 22.064 25.386 7.039 1.00 0.00 H new ATOM 0 HG3 ARG A 13 21.280 24.554 8.368 1.00 0.00 H new ATOM 0 HD2 ARG A 13 19.855 23.309 6.706 1.00 0.00 H new ATOM 0 HD3 ARG A 13 20.724 24.098 5.404 1.00 0.00 H new ATOM 0 HE ARG A 13 22.012 22.321 7.452 1.00 0.00 H new ATOM 0 HH11 ARG A 13 22.047 23.563 4.140 1.00 0.00 H new ATOM 0 HH12 ARG A 13 23.324 22.434 3.676 1.00 0.00 H new ATOM 0 HH21 ARG A 13 23.536 20.925 6.771 1.00 0.00 H new ATOM 0 HH22 ARG A 13 24.135 20.997 5.110 1.00 0.00 H new ATOM 213 N SER A 14 18.287 28.375 9.027 1.00 0.00 N ATOM 214 CA SER A 14 17.537 29.639 9.118 1.00 0.00 C ATOM 215 C SER A 14 18.326 30.784 9.779 1.00 0.00 C ATOM 216 O SER A 14 17.985 31.949 9.556 1.00 0.00 O ATOM 217 CB SER A 14 16.229 29.417 9.884 1.00 0.00 C ATOM 218 OG SER A 14 15.362 28.583 9.132 1.00 0.00 O ATOM 0 H SER A 14 17.853 27.608 9.540 1.00 0.00 H new ATOM 0 HA SER A 14 17.338 29.946 8.091 1.00 0.00 H new ATOM 0 HB2 SER A 14 16.438 28.960 10.852 1.00 0.00 H new ATOM 0 HB3 SER A 14 15.746 30.374 10.081 1.00 0.00 H new ATOM 0 HG SER A 14 15.657 27.652 9.208 1.00 0.00 H new ATOM 224 N LEU A 15 19.390 30.473 10.533 1.00 0.00 N ATOM 225 CA LEU A 15 20.316 31.419 11.164 1.00 0.00 C ATOM 226 C LEU A 15 21.733 31.366 10.541 1.00 0.00 C ATOM 227 O LEU A 15 22.682 31.895 11.121 1.00 0.00 O ATOM 228 CB LEU A 15 20.334 31.147 12.685 1.00 0.00 C ATOM 229 CG LEU A 15 18.958 31.151 13.381 1.00 0.00 C ATOM 230 CD1 LEU A 15 19.125 30.763 14.849 1.00 0.00 C ATOM 231 CD2 LEU A 15 18.276 32.517 13.319 1.00 0.00 C ATOM 0 H LEU A 15 19.639 29.503 10.728 1.00 0.00 H new ATOM 0 HA LEU A 15 19.965 32.435 10.984 1.00 0.00 H new ATOM 0 HB2 LEU A 15 20.805 30.179 12.857 1.00 0.00 H new ATOM 0 HB3 LEU A 15 20.964 31.897 13.162 1.00 0.00 H new ATOM 0 HG LEU A 15 18.332 30.432 12.852 1.00 0.00 H new ATOM 0 HD11 LEU A 15 18.151 30.766 15.339 1.00 0.00 H new ATOM 0 HD12 LEU A 15 19.561 29.766 14.915 1.00 0.00 H new ATOM 0 HD13 LEU A 15 19.782 31.479 15.342 1.00 0.00 H new ATOM 0 HD21 LEU A 15 17.311 32.465 13.823 1.00 0.00 H new ATOM 0 HD22 LEU A 15 18.904 33.260 13.812 1.00 0.00 H new ATOM 0 HD23 LEU A 15 18.126 32.802 12.278 1.00 0.00 H new ATOM 243 N GLY A 16 21.892 30.722 9.376 1.00 0.00 N ATOM 244 CA GLY A 16 23.174 30.609 8.663 1.00 0.00 C ATOM 245 C GLY A 16 24.166 29.589 9.252 1.00 0.00 C ATOM 246 O GLY A 16 25.381 29.782 9.121 1.00 0.00 O ATOM 0 H GLY A 16 21.122 30.258 8.895 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.972 30.338 7.627 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.651 31.589 8.649 1.00 0.00 H new ATOM 250 N LEU A 17 23.658 28.579 9.971 1.00 0.00 N ATOM 251 CA LEU A 17 24.400 27.551 10.720 1.00 0.00 C ATOM 252 C LEU A 17 24.257 26.161 10.075 1.00 0.00 C ATOM 253 O LEU A 17 23.544 25.990 9.085 1.00 0.00 O ATOM 254 CB LEU A 17 23.844 27.503 12.164 1.00 0.00 C ATOM 255 CG LEU A 17 23.586 28.847 12.848 1.00 0.00 C ATOM 256 CD1 LEU A 17 22.879 28.771 14.204 1.00 0.00 C ATOM 257 CD2 LEU A 17 24.890 29.582 13.081 1.00 0.00 C ATOM 0 H LEU A 17 22.650 28.448 10.051 1.00 0.00 H new ATOM 0 HA LEU A 17 25.458 27.812 10.714 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.908 26.944 12.150 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.544 26.937 12.779 1.00 0.00 H new ATOM 0 HG LEU A 17 22.922 29.365 12.155 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.745 29.777 14.601 1.00 0.00 H new ATOM 0 HD12 LEU A 17 21.905 28.297 14.081 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.483 28.185 14.897 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.688 30.536 13.568 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.539 28.980 13.717 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.383 29.760 12.125 1.00 0.00 H new ATOM 269 N LEU A 18 24.887 25.168 10.705 1.00 0.00 N ATOM 270 CA LEU A 18 24.610 23.737 10.533 1.00 0.00 C ATOM 271 C LEU A 18 23.897 23.239 11.794 1.00 0.00 C ATOM 272 O LEU A 18 23.969 23.880 12.843 1.00 0.00 O ATOM 273 CB LEU A 18 25.876 22.899 10.309 1.00 0.00 C ATOM 274 CG LEU A 18 26.707 23.304 9.094 1.00 0.00 C ATOM 275 CD1 LEU A 18 27.975 22.453 9.080 1.00 0.00 C ATOM 276 CD2 LEU A 18 25.965 23.111 7.777 1.00 0.00 C ATOM 0 H LEU A 18 25.635 25.344 11.376 1.00 0.00 H new ATOM 0 HA LEU A 18 23.994 23.620 9.641 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.502 22.968 11.199 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.588 21.853 10.202 1.00 0.00 H new ATOM 0 HG LEU A 18 26.932 24.367 9.181 1.00 0.00 H new ATOM 0 HD11 LEU A 18 28.586 22.725 8.219 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.540 22.627 9.996 1.00 0.00 H new ATOM 0 HD13 LEU A 18 27.705 21.399 9.015 1.00 0.00 H new ATOM 0 HD21 LEU A 18 26.606 23.416 6.950 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.697 22.061 7.661 1.00 0.00 H new ATOM 0 HD23 LEU A 18 25.060 23.718 7.777 1.00 0.00 H new ATOM 288 N GLY A 19 23.268 22.075 11.698 1.00 0.00 N ATOM 289 CA GLY A 19 22.622 21.362 12.804 1.00 0.00 C ATOM 290 C GLY A 19 23.270 19.995 13.057 1.00 0.00 C ATOM 291 O GLY A 19 23.509 19.234 12.112 1.00 0.00 O ATOM 0 H GLY A 19 23.188 21.577 10.812 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.682 21.966 13.710 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.564 21.227 12.580 1.00 0.00 H new ATOM 295 N LYS A 20 23.579 19.692 14.328 1.00 0.00 N ATOM 296 CA LYS A 20 24.286 18.477 14.777 1.00 0.00 C ATOM 297 C LYS A 20 23.764 18.000 16.138 1.00 0.00 C ATOM 298 O LYS A 20 23.490 18.815 17.021 1.00 0.00 O ATOM 299 CB LYS A 20 25.787 18.780 14.870 1.00 0.00 C ATOM 300 CG LYS A 20 26.452 19.075 13.512 1.00 0.00 C ATOM 301 CD LYS A 20 27.917 19.433 13.753 1.00 0.00 C ATOM 302 CE LYS A 20 28.695 19.651 12.450 1.00 0.00 C ATOM 303 NZ LYS A 20 30.155 19.686 12.702 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.335 20.309 15.103 1.00 0.00 H new ATOM 0 HA LYS A 20 24.108 17.680 14.055 1.00 0.00 H new ATOM 0 HB2 LYS A 20 25.934 19.636 15.529 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.291 17.931 15.333 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.378 18.206 12.858 1.00 0.00 H new ATOM 0 HG3 LYS A 20 25.940 19.896 13.011 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.971 20.337 14.359 1.00 0.00 H new ATOM 0 HD3 LYS A 20 28.392 18.637 14.326 1.00 0.00 H new ATOM 0 HE2 LYS A 20 28.463 18.852 11.746 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.380 20.586 11.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 30.659 19.835 11.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.376 20.464 13.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.456 18.784 13.123 1.00 0.00 H new ATOM 317 N CYS A 21 23.610 16.691 16.330 1.00 0.00 N ATOM 318 CA CYS A 21 23.206 16.136 17.627 1.00 0.00 C ATOM 319 C CYS A 21 24.367 16.114 18.641 1.00 0.00 C ATOM 320 O CYS A 21 25.493 15.729 18.306 1.00 0.00 O ATOM 321 CB CYS A 21 22.526 14.771 17.445 1.00 0.00 C ATOM 322 SG CYS A 21 22.043 14.000 19.014 1.00 0.00 S ATOM 0 H CYS A 21 23.759 15.991 15.603 1.00 0.00 H new ATOM 0 HA CYS A 21 22.463 16.802 18.064 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.641 14.893 16.820 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.203 14.103 16.912 1.00 0.00 H new ATOM 327 N ILE A 22 24.069 16.473 19.894 1.00 0.00 N ATOM 328 CA ILE A 22 24.966 16.346 21.050 1.00 0.00 C ATOM 329 C ILE A 22 24.922 14.920 21.618 1.00 0.00 C ATOM 330 O ILE A 22 25.947 14.238 21.656 1.00 0.00 O ATOM 331 CB ILE A 22 24.620 17.401 22.132 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.612 18.854 21.598 1.00 0.00 C ATOM 333 CG2 ILE A 22 25.566 17.278 23.341 1.00 0.00 C ATOM 334 CD1 ILE A 22 25.923 19.337 20.960 1.00 0.00 C ATOM 0 H ILE A 22 23.164 16.874 20.141 1.00 0.00 H new ATOM 0 HA ILE A 22 25.986 16.537 20.718 1.00 0.00 H new ATOM 0 HB ILE A 22 23.600 17.183 22.448 1.00 0.00 H new ATOM 0 HG12 ILE A 22 23.815 18.946 20.860 1.00 0.00 H new ATOM 0 HG13 ILE A 22 24.362 19.523 22.422 1.00 0.00 H new ATOM 0 HG21 ILE A 22 25.303 18.029 24.086 1.00 0.00 H new ATOM 0 HG22 ILE A 22 25.471 16.284 23.778 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.594 17.434 23.016 1.00 0.00 H new ATOM 0 HD11 ILE A 22 25.805 20.366 20.621 1.00 0.00 H new ATOM 0 HD12 ILE A 22 26.726 19.287 21.696 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.170 18.701 20.110 1.00 0.00 H new ATOM 346 N GLY A 23 23.736 14.446 22.005 1.00 0.00 N ATOM 347 CA GLY A 23 23.523 13.097 22.540 1.00 0.00 C ATOM 348 C GLY A 23 22.052 12.734 22.728 1.00 0.00 C ATOM 349 O GLY A 23 21.625 11.642 22.346 1.00 0.00 O ATOM 0 H GLY A 23 22.880 14.998 21.955 1.00 0.00 H new ATOM 0 HA2 GLY A 23 23.983 12.373 21.868 1.00 0.00 H new ATOM 0 HA3 GLY A 23 24.034 13.012 23.499 1.00 0.00 H new ATOM 353 N GLU A 24 21.258 13.686 23.220 1.00 0.00 N ATOM 354 CA GLU A 24 19.790 13.572 23.350 1.00 0.00 C ATOM 355 C GLU A 24 19.052 14.808 22.802 1.00 0.00 C ATOM 356 O GLU A 24 17.824 14.892 22.833 1.00 0.00 O ATOM 357 CB GLU A 24 19.388 13.293 24.809 1.00 0.00 C ATOM 358 CG GLU A 24 20.219 12.190 25.487 1.00 0.00 C ATOM 359 CD GLU A 24 19.658 11.717 26.831 1.00 0.00 C ATOM 360 OE1 GLU A 24 18.598 12.207 27.295 1.00 0.00 O ATOM 361 OE2 GLU A 24 20.270 10.783 27.409 1.00 0.00 O1- ATOM 0 H GLU A 24 21.618 14.582 23.549 1.00 0.00 H new ATOM 0 HA GLU A 24 19.483 12.724 22.738 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.486 14.213 25.385 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.336 13.010 24.837 1.00 0.00 H new ATOM 0 HG2 GLU A 24 20.286 11.336 24.813 1.00 0.00 H new ATOM 0 HG3 GLU A 24 21.234 12.557 25.639 1.00 0.00 H new ATOM 368 N GLU A 25 19.807 15.775 22.282 1.00 0.00 N ATOM 369 CA GLU A 25 19.356 17.048 21.715 1.00 0.00 C ATOM 370 C GLU A 25 20.167 17.389 20.468 1.00 0.00 C ATOM 371 O GLU A 25 21.318 16.964 20.338 1.00 0.00 O ATOM 372 CB GLU A 25 19.532 18.190 22.724 1.00 0.00 C ATOM 373 CG GLU A 25 18.594 18.030 23.916 1.00 0.00 C ATOM 374 CD GLU A 25 18.763 19.114 24.979 1.00 0.00 C ATOM 375 OE1 GLU A 25 19.885 19.616 25.220 1.00 0.00 O ATOM 376 OE2 GLU A 25 17.752 19.426 25.658 1.00 0.00 O1- ATOM 0 H GLU A 25 20.822 15.684 22.243 1.00 0.00 H new ATOM 0 HA GLU A 25 18.301 16.939 21.463 1.00 0.00 H new ATOM 0 HB2 GLU A 25 20.565 18.214 23.072 1.00 0.00 H new ATOM 0 HB3 GLU A 25 19.339 19.144 22.233 1.00 0.00 H new ATOM 0 HG2 GLU A 25 17.564 18.040 23.560 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.764 17.055 24.373 1.00 0.00 H new ATOM 383 N CYS A 26 19.578 18.173 19.567 1.00 0.00 N ATOM 384 CA CYS A 26 20.275 18.748 18.418 1.00 0.00 C ATOM 385 C CYS A 26 20.431 20.266 18.548 1.00 0.00 C ATOM 386 O CYS A 26 19.518 20.961 19.005 1.00 0.00 O ATOM 387 CB CYS A 26 19.617 18.299 17.113 1.00 0.00 C ATOM 388 SG CYS A 26 20.513 18.846 15.640 1.00 0.00 S ATOM 0 H CYS A 26 18.592 18.430 19.615 1.00 0.00 H new ATOM 0 HA CYS A 26 21.295 18.363 18.396 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.546 17.211 17.105 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.598 18.685 17.075 1.00 0.00 H new ATOM 393 N LYS A 27 21.624 20.760 18.198 1.00 0.00 N ATOM 394 CA LYS A 27 22.084 22.139 18.413 1.00 0.00 C ATOM 395 C LYS A 27 22.896 22.630 17.212 1.00 0.00 C ATOM 396 O LYS A 27 23.295 21.846 16.350 1.00 0.00 O ATOM 397 CB LYS A 27 22.839 22.224 19.757 1.00 0.00 C ATOM 398 CG LYS A 27 21.842 22.205 20.929 1.00 0.00 C ATOM 399 CD LYS A 27 22.487 22.306 22.316 1.00 0.00 C ATOM 400 CE LYS A 27 21.418 22.042 23.385 1.00 0.00 C ATOM 401 NZ LYS A 27 22.003 21.874 24.734 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.328 20.184 17.736 1.00 0.00 H new ATOM 0 HA LYS A 27 21.233 22.816 18.486 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.532 21.388 19.846 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.434 23.137 19.791 1.00 0.00 H new ATOM 0 HG2 LYS A 27 21.142 23.032 20.807 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.260 21.285 20.879 1.00 0.00 H new ATOM 0 HD2 LYS A 27 23.298 21.583 22.408 1.00 0.00 H new ATOM 0 HD3 LYS A 27 22.924 23.295 22.457 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.709 22.870 23.399 1.00 0.00 H new ATOM 0 HE3 LYS A 27 20.856 21.146 23.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 21.484 21.133 25.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 23.003 21.600 24.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 21.934 22.771 25.257 1.00 0.00 H new ATOM 415 N CYS A 28 23.075 23.943 17.129 1.00 0.00 N ATOM 416 CA CYS A 28 23.600 24.604 15.937 1.00 0.00 C ATOM 417 C CYS A 28 25.088 24.990 16.019 1.00 0.00 C ATOM 418 O CYS A 28 25.628 25.173 17.115 1.00 0.00 O ATOM 419 CB CYS A 28 22.725 25.819 15.647 1.00 0.00 C ATOM 420 SG CYS A 28 20.933 25.528 15.534 1.00 0.00 S ATOM 0 H CYS A 28 22.859 24.585 17.892 1.00 0.00 H new ATOM 0 HA CYS A 28 23.560 23.886 15.118 1.00 0.00 H new ATOM 0 HB2 CYS A 28 22.901 26.559 16.428 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.058 26.261 14.708 1.00 0.00 H new ATOM 425 N VAL A 29 25.751 25.180 14.867 1.00 0.00 N ATOM 426 CA VAL A 29 27.200 25.483 14.782 1.00 0.00 C ATOM 427 C VAL A 29 27.576 26.351 13.562 1.00 0.00 C ATOM 428 O VAL A 29 26.967 26.203 12.497 1.00 0.00 O ATOM 429 CB VAL A 29 28.090 24.215 14.766 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.956 23.361 16.027 1.00 0.00 C ATOM 431 CG2 VAL A 29 27.850 23.307 13.555 1.00 0.00 C ATOM 0 H VAL A 29 25.297 25.128 13.955 1.00 0.00 H new ATOM 0 HA VAL A 29 27.395 26.048 15.694 1.00 0.00 H new ATOM 0 HB VAL A 29 29.099 24.625 14.711 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.607 22.490 15.948 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.243 23.950 16.898 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.922 23.033 16.136 1.00 0.00 H new ATOM 0 HG21 VAL A 29 28.509 22.441 13.614 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.812 22.974 13.550 1.00 0.00 H new ATOM 0 HG23 VAL A 29 28.058 23.860 12.639 1.00 0.00 H new ATOM 441 N PRO A 30 28.598 27.227 13.665 1.00 0.00 N ATOM 442 CA PRO A 30 29.162 28.004 12.558 1.00 0.00 C ATOM 443 C PRO A 30 30.214 27.209 11.764 1.00 0.00 C ATOM 444 O PRO A 30 31.400 27.560 11.718 1.00 0.00 O ATOM 445 CB PRO A 30 29.713 29.260 13.221 1.00 0.00 C ATOM 446 CG PRO A 30 30.240 28.736 14.555 1.00 0.00 C ATOM 447 CD PRO A 30 29.278 27.597 14.901 1.00 0.00 C ATOM 0 HA PRO A 30 28.420 28.254 11.800 1.00 0.00 H new ATOM 0 HB2 PRO A 30 30.503 29.718 12.626 1.00 0.00 H new ATOM 0 HB3 PRO A 30 28.940 30.016 13.360 1.00 0.00 H new ATOM 0 HG2 PRO A 30 31.267 28.381 14.469 1.00 0.00 H new ATOM 0 HG3 PRO A 30 30.234 29.512 15.321 1.00 0.00 H new ATOM 0 HD2 PRO A 30 29.820 26.746 15.313 1.00 0.00 H new ATOM 0 HD3 PRO A 30 28.560 27.914 15.657 1.00 0.00 H new ATOM 455 N HIS A 31 29.744 26.119 11.149 1.00 0.00 N ATOM 456 CA HIS A 31 30.467 25.246 10.203 1.00 0.00 C ATOM 457 C HIS A 31 31.746 24.566 10.714 1.00 0.00 C ATOM 458 O HIS A 31 32.093 24.654 11.914 1.00 0.00 O ATOM 459 CB HIS A 31 30.649 26.010 8.875 1.00 0.00 C ATOM 460 CG HIS A 31 29.350 26.425 8.247 1.00 0.00 C ATOM 461 ND1 HIS A 31 28.590 27.562 8.545 1.00 0.00 N ATOM 462 CD2 HIS A 31 28.664 25.662 7.354 1.00 0.00 C ATOM 463 CE1 HIS A 31 27.485 27.457 7.793 1.00 0.00 C ATOM 464 NE2 HIS A 31 27.509 26.330 7.062 1.00 0.00 N ATOM 465 OXT HIS A 31 32.394 23.849 9.915 1.00 0.00 O1- ATOM 0 H HIS A 31 28.788 25.798 11.305 1.00 0.00 H new ATOM 0 HA HIS A 31 29.839 24.369 10.049 1.00 0.00 H new ATOM 0 HB2 HIS A 31 31.258 26.896 9.054 1.00 0.00 H new ATOM 0 HB3 HIS A 31 31.199 25.382 8.175 1.00 0.00 H new ATOM 0 HD2 HIS A 31 28.974 24.709 6.952 1.00 0.00 H new ATOM 0 HE1 HIS A 31 26.684 28.181 7.777 1.00 0.00 H new ATOM 0 HE2 HIS A 31 26.791 26.027 6.404 1.00 0.00 H new TER 473 HIS A 31