USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 223 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 4 ASN : amide:sc=-0.00918 X(o=-0.0092,f=-0.0092) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -98:sc= 1.31 USER MOD Single : A 20 LYS NZ :NH3+ 136:sc= 1.95 (180deg=-0.353) USER MOD Single : A 27 LYS NZ :NH3+ 131:sc= 1.25 (180deg=0.26) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 13.598 22.177 21.609 1.00 0.00 N ATOM 34 CA CYS A 3 13.423 22.621 20.221 1.00 0.00 C ATOM 35 C CYS A 3 12.941 21.531 19.237 1.00 0.00 C ATOM 36 O CYS A 3 12.672 20.394 19.625 1.00 0.00 O ATOM 37 CB CYS A 3 14.761 23.225 19.765 1.00 0.00 C ATOM 38 SG CYS A 3 14.636 24.411 18.404 1.00 0.00 S ATOM 0 HA CYS A 3 12.616 23.353 20.206 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.229 23.719 20.616 1.00 0.00 H new ATOM 0 HB3 CYS A 3 15.424 22.415 19.462 1.00 0.00 H new ATOM 43 N ASN A 4 12.931 21.854 17.938 1.00 0.00 N ATOM 44 CA ASN A 4 13.013 20.912 16.810 1.00 0.00 C ATOM 45 C ASN A 4 14.418 20.251 16.768 1.00 0.00 C ATOM 46 O ASN A 4 15.202 20.424 15.829 1.00 0.00 O ATOM 47 CB ASN A 4 12.694 21.677 15.509 1.00 0.00 C ATOM 48 CG ASN A 4 11.349 22.392 15.502 1.00 0.00 C ATOM 49 OD1 ASN A 4 10.291 21.808 15.689 1.00 0.00 O ATOM 50 ND2 ASN A 4 11.350 23.688 15.289 1.00 0.00 N ATOM 0 H ASN A 4 12.862 22.823 17.628 1.00 0.00 H new ATOM 0 HA ASN A 4 12.286 20.108 16.928 1.00 0.00 H new ATOM 0 HB2 ASN A 4 13.481 22.411 15.333 1.00 0.00 H new ATOM 0 HB3 ASN A 4 12.721 20.975 14.675 1.00 0.00 H new ATOM 0 HD21 ASN A 4 10.470 24.204 15.280 1.00 0.00 H new ATOM 0 HD22 ASN A 4 12.231 24.178 15.133 1.00 0.00 H new ATOM 57 N LEU A 5 14.801 19.573 17.851 1.00 0.00 N ATOM 58 CA LEU A 5 16.177 19.159 18.164 1.00 0.00 C ATOM 59 C LEU A 5 16.740 18.134 17.168 1.00 0.00 C ATOM 60 O LEU A 5 17.909 18.232 16.791 1.00 0.00 O ATOM 61 CB LEU A 5 16.193 18.629 19.605 1.00 0.00 C ATOM 62 CG LEU A 5 15.901 19.715 20.661 1.00 0.00 C ATOM 63 CD1 LEU A 5 15.537 19.034 21.977 1.00 0.00 C ATOM 64 CD2 LEU A 5 17.110 20.627 20.886 1.00 0.00 C ATOM 0 H LEU A 5 14.135 19.283 18.567 1.00 0.00 H new ATOM 0 HA LEU A 5 16.837 20.022 18.073 1.00 0.00 H new ATOM 0 HB2 LEU A 5 15.454 17.833 19.700 1.00 0.00 H new ATOM 0 HB3 LEU A 5 17.167 18.186 19.810 1.00 0.00 H new ATOM 0 HG LEU A 5 15.078 20.332 20.300 1.00 0.00 H new ATOM 0 HD11 LEU A 5 15.328 19.791 22.733 1.00 0.00 H new ATOM 0 HD12 LEU A 5 14.654 18.412 21.833 1.00 0.00 H new ATOM 0 HD13 LEU A 5 16.369 18.412 22.307 1.00 0.00 H new ATOM 0 HD21 LEU A 5 16.864 21.378 21.636 1.00 0.00 H new ATOM 0 HD22 LEU A 5 17.955 20.032 21.231 1.00 0.00 H new ATOM 0 HD23 LEU A 5 17.372 21.121 19.950 1.00 0.00 H new ATOM 76 N ARG A 6 15.878 17.251 16.646 1.00 0.00 N ATOM 77 CA ARG A 6 16.143 16.293 15.548 1.00 0.00 C ATOM 78 C ARG A 6 16.468 16.947 14.189 1.00 0.00 C ATOM 79 O ARG A 6 16.776 16.233 13.238 1.00 0.00 O ATOM 80 CB ARG A 6 14.959 15.300 15.451 1.00 0.00 C ATOM 81 CG ARG A 6 15.046 14.016 16.307 1.00 0.00 C ATOM 82 CD ARG A 6 15.517 14.176 17.764 1.00 0.00 C ATOM 83 NE ARG A 6 16.986 14.236 17.835 1.00 0.00 N ATOM 84 CZ ARG A 6 17.754 14.827 18.725 1.00 0.00 C ATOM 85 NH1 ARG A 6 17.305 15.341 19.832 1.00 0.00 N ATOM 86 NH2 ARG A 6 19.017 14.912 18.457 1.00 0.00 N ATOM 0 H ARG A 6 14.922 17.177 16.993 1.00 0.00 H new ATOM 0 HA ARG A 6 17.058 15.757 15.800 1.00 0.00 H new ATOM 0 HB2 ARG A 6 14.048 15.831 15.729 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.850 15.004 14.408 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.061 13.550 16.319 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.721 13.321 15.807 1.00 0.00 H new ATOM 0 HD2 ARG A 6 15.090 15.084 18.191 1.00 0.00 H new ATOM 0 HD3 ARG A 6 15.153 13.341 18.362 1.00 0.00 H new ATOM 0 HE ARG A 6 17.480 13.749 17.087 1.00 0.00 H new ATOM 0 HH11 ARG A 6 16.309 15.298 20.047 1.00 0.00 H new ATOM 0 HH12 ARG A 6 17.949 15.787 20.485 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.380 14.529 17.584 1.00 0.00 H new ATOM 0 HH22 ARG A 6 19.650 15.362 19.119 1.00 0.00 H new ATOM 100 N ARG A 7 16.471 18.284 14.107 1.00 0.00 N ATOM 101 CA ARG A 7 17.066 19.087 13.014 1.00 0.00 C ATOM 102 C ARG A 7 18.133 20.066 13.524 1.00 0.00 C ATOM 103 O ARG A 7 19.212 20.150 12.937 1.00 0.00 O ATOM 104 CB ARG A 7 15.941 19.819 12.259 1.00 0.00 C ATOM 105 CG ARG A 7 15.214 18.888 11.273 1.00 0.00 C ATOM 106 CD ARG A 7 13.849 19.449 10.857 1.00 0.00 C ATOM 107 NE ARG A 7 12.861 19.249 11.929 1.00 0.00 N ATOM 108 CZ ARG A 7 11.730 19.893 12.129 1.00 0.00 C ATOM 109 NH1 ARG A 7 11.314 20.867 11.382 1.00 0.00 N ATOM 110 NH2 ARG A 7 10.989 19.545 13.130 1.00 0.00 N ATOM 0 H ARG A 7 16.043 18.866 14.827 1.00 0.00 H new ATOM 0 HA ARG A 7 17.582 18.413 12.330 1.00 0.00 H new ATOM 0 HB2 ARG A 7 15.224 20.221 12.975 1.00 0.00 H new ATOM 0 HB3 ARG A 7 16.359 20.667 11.717 1.00 0.00 H new ATOM 0 HG2 ARG A 7 15.832 18.744 10.387 1.00 0.00 H new ATOM 0 HG3 ARG A 7 15.079 17.908 11.731 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.939 20.512 10.631 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.510 18.957 9.945 1.00 0.00 H new ATOM 0 HE ARG A 7 13.081 18.517 12.604 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.873 21.174 10.586 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.427 21.326 11.590 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.285 18.786 13.744 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.108 20.029 13.305 1.00 0.00 H new ATOM 124 N CYS A 8 17.863 20.761 14.633 1.00 0.00 N ATOM 125 CA CYS A 8 18.757 21.765 15.223 1.00 0.00 C ATOM 126 C CYS A 8 20.141 21.200 15.614 1.00 0.00 C ATOM 127 O CYS A 8 21.156 21.816 15.275 1.00 0.00 O ATOM 128 CB CYS A 8 18.024 22.419 16.411 1.00 0.00 C ATOM 129 SG CYS A 8 19.012 23.351 17.622 1.00 0.00 S ATOM 0 H CYS A 8 16.997 20.639 15.158 1.00 0.00 H new ATOM 0 HA CYS A 8 18.985 22.521 14.471 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.270 23.094 16.006 1.00 0.00 H new ATOM 0 HB3 CYS A 8 17.493 21.633 16.948 1.00 0.00 H new ATOM 134 N GLU A 9 20.210 20.029 16.267 1.00 0.00 N ATOM 135 CA GLU A 9 21.495 19.424 16.652 1.00 0.00 C ATOM 136 C GLU A 9 22.274 18.889 15.447 1.00 0.00 C ATOM 137 O GLU A 9 23.433 19.261 15.260 1.00 0.00 O ATOM 138 CB GLU A 9 21.330 18.269 17.654 1.00 0.00 C ATOM 139 CG GLU A 9 20.899 18.665 19.071 1.00 0.00 C ATOM 140 CD GLU A 9 21.005 17.494 20.064 1.00 0.00 C ATOM 141 OE1 GLU A 9 21.051 16.313 19.647 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.016 17.740 21.293 1.00 0.00 O ATOM 0 H GLU A 9 19.392 19.483 16.539 1.00 0.00 H new ATOM 0 HA GLU A 9 22.051 20.236 17.120 1.00 0.00 H new ATOM 0 HB2 GLU A 9 20.596 17.570 17.254 1.00 0.00 H new ATOM 0 HB3 GLU A 9 22.277 17.733 17.720 1.00 0.00 H new ATOM 0 HG2 GLU A 9 21.519 19.491 19.419 1.00 0.00 H new ATOM 0 HG3 GLU A 9 19.871 19.026 19.048 1.00 0.00 H new ATOM 149 N LEU A 10 21.656 18.032 14.620 1.00 0.00 N ATOM 150 CA LEU A 10 22.391 17.279 13.594 1.00 0.00 C ATOM 151 C LEU A 10 22.965 18.165 12.477 1.00 0.00 C ATOM 152 O LEU A 10 23.932 17.781 11.820 1.00 0.00 O ATOM 153 CB LEU A 10 21.595 16.049 13.103 1.00 0.00 C ATOM 154 CG LEU A 10 20.192 16.250 12.495 1.00 0.00 C ATOM 155 CD1 LEU A 10 20.159 17.115 11.233 1.00 0.00 C ATOM 156 CD2 LEU A 10 19.632 14.877 12.121 1.00 0.00 C ATOM 0 H LEU A 10 20.654 17.844 14.642 1.00 0.00 H new ATOM 0 HA LEU A 10 23.281 16.873 14.074 1.00 0.00 H new ATOM 0 HB2 LEU A 10 22.205 15.541 12.357 1.00 0.00 H new ATOM 0 HB3 LEU A 10 21.491 15.368 13.948 1.00 0.00 H new ATOM 0 HG LEU A 10 19.606 16.770 13.253 1.00 0.00 H new ATOM 0 HD11 LEU A 10 19.132 17.201 10.877 1.00 0.00 H new ATOM 0 HD12 LEU A 10 20.548 18.107 11.462 1.00 0.00 H new ATOM 0 HD13 LEU A 10 20.774 16.654 10.460 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.639 14.995 11.688 1.00 0.00 H new ATOM 0 HD22 LEU A 10 20.290 14.401 11.394 1.00 0.00 H new ATOM 0 HD23 LEU A 10 19.567 14.255 13.014 1.00 0.00 H new ATOM 168 N SER A 11 22.452 19.388 12.329 1.00 0.00 N ATOM 169 CA SER A 11 23.030 20.416 11.465 1.00 0.00 C ATOM 170 C SER A 11 24.411 20.870 11.968 1.00 0.00 C ATOM 171 O SER A 11 25.384 20.827 11.208 1.00 0.00 O ATOM 172 CB SER A 11 22.050 21.581 11.401 1.00 0.00 C ATOM 173 OG SER A 11 22.548 22.605 10.570 1.00 0.00 O ATOM 0 H SER A 11 21.609 19.696 12.815 1.00 0.00 H new ATOM 0 HA SER A 11 23.190 20.010 10.466 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.089 21.234 11.023 1.00 0.00 H new ATOM 0 HB3 SER A 11 21.876 21.972 12.404 1.00 0.00 H new ATOM 0 HG SER A 11 21.905 23.344 10.540 1.00 0.00 H new ATOM 179 N CYS A 12 24.525 21.199 13.263 1.00 0.00 N ATOM 180 CA CYS A 12 25.782 21.574 13.927 1.00 0.00 C ATOM 181 C CYS A 12 26.726 20.381 14.148 1.00 0.00 C ATOM 182 O CYS A 12 27.949 20.547 14.120 1.00 0.00 O ATOM 183 CB CYS A 12 25.444 22.253 15.263 1.00 0.00 C ATOM 184 SG CYS A 12 24.743 23.911 15.071 1.00 0.00 S ATOM 0 H CYS A 12 23.724 21.212 13.894 1.00 0.00 H new ATOM 0 HA CYS A 12 26.319 22.260 13.272 1.00 0.00 H new ATOM 0 HB2 CYS A 12 24.737 21.629 15.810 1.00 0.00 H new ATOM 0 HB3 CYS A 12 26.348 22.317 15.868 1.00 0.00 H new ATOM 189 N ARG A 13 26.184 19.162 14.283 1.00 0.00 N ATOM 190 CA ARG A 13 26.968 17.934 14.500 1.00 0.00 C ATOM 191 C ARG A 13 27.920 17.601 13.339 1.00 0.00 C ATOM 192 O ARG A 13 28.894 16.879 13.548 1.00 0.00 O ATOM 193 CB ARG A 13 25.999 16.784 14.835 1.00 0.00 C ATOM 194 CG ARG A 13 26.644 15.567 15.513 1.00 0.00 C ATOM 195 CD ARG A 13 27.318 15.913 16.848 1.00 0.00 C ATOM 196 NE ARG A 13 27.693 14.688 17.568 1.00 0.00 N ATOM 197 CZ ARG A 13 28.697 14.502 18.401 1.00 0.00 C ATOM 198 NH1 ARG A 13 29.509 15.437 18.796 1.00 0.00 N ATOM 199 NH2 ARG A 13 28.904 13.320 18.887 1.00 0.00 N ATOM 0 H ARG A 13 25.178 18.998 14.244 1.00 0.00 H new ATOM 0 HA ARG A 13 27.637 18.094 15.345 1.00 0.00 H new ATOM 0 HB2 ARG A 13 25.213 17.169 15.485 1.00 0.00 H new ATOM 0 HB3 ARG A 13 25.518 16.455 13.914 1.00 0.00 H new ATOM 0 HG2 ARG A 13 25.882 14.806 15.683 1.00 0.00 H new ATOM 0 HG3 ARG A 13 27.384 15.133 14.840 1.00 0.00 H new ATOM 0 HD2 ARG A 13 28.204 16.522 16.668 1.00 0.00 H new ATOM 0 HD3 ARG A 13 26.641 16.509 17.460 1.00 0.00 H new ATOM 0 HE ARG A 13 27.099 13.876 17.401 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.390 16.392 18.458 1.00 0.00 H new ATOM 0 HH12 ARG A 13 30.265 15.216 19.444 1.00 0.00 H new ATOM 0 HH21 ARG A 13 28.293 12.546 18.624 1.00 0.00 H new ATOM 0 HH22 ARG A 13 29.678 13.162 19.533 1.00 0.00 H new ATOM 213 N SER A 14 27.720 18.219 12.173 1.00 0.00 N ATOM 214 CA SER A 14 28.679 18.274 11.052 1.00 0.00 C ATOM 215 C SER A 14 30.084 18.772 11.451 1.00 0.00 C ATOM 216 O SER A 14 31.090 18.280 10.936 1.00 0.00 O ATOM 217 CB SER A 14 28.096 19.181 9.954 1.00 0.00 C ATOM 218 OG SER A 14 27.908 20.515 10.407 1.00 0.00 O ATOM 0 H SER A 14 26.853 18.717 11.969 1.00 0.00 H new ATOM 0 HA SER A 14 28.817 17.253 10.697 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.764 19.182 9.093 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.142 18.775 9.617 1.00 0.00 H new ATOM 0 HG SER A 14 26.973 20.642 10.671 1.00 0.00 H new ATOM 224 N LEU A 15 30.162 19.698 12.415 1.00 0.00 N ATOM 225 CA LEU A 15 31.394 20.209 13.031 1.00 0.00 C ATOM 226 C LEU A 15 31.624 19.648 14.446 1.00 0.00 C ATOM 227 O LEU A 15 32.527 20.091 15.151 1.00 0.00 O ATOM 228 CB LEU A 15 31.366 21.748 13.061 1.00 0.00 C ATOM 229 CG LEU A 15 31.220 22.471 11.717 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.320 23.981 11.939 1.00 0.00 C ATOM 231 CD2 LEU A 15 32.279 22.060 10.694 1.00 0.00 C ATOM 0 H LEU A 15 29.326 20.133 12.806 1.00 0.00 H new ATOM 0 HA LEU A 15 32.229 19.870 12.418 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.542 22.059 13.703 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.286 22.094 13.533 1.00 0.00 H new ATOM 0 HG LEU A 15 30.247 22.190 11.315 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.216 24.497 10.984 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.526 24.303 12.613 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.289 24.221 12.378 1.00 0.00 H new ATOM 0 HD21 LEU A 15 32.120 22.608 9.765 1.00 0.00 H new ATOM 0 HD22 LEU A 15 33.270 22.289 11.085 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.203 20.990 10.502 1.00 0.00 H new ATOM 243 N GLY A 16 30.792 18.706 14.893 1.00 0.00 N ATOM 244 CA GLY A 16 30.807 18.120 16.237 1.00 0.00 C ATOM 245 C GLY A 16 29.987 18.863 17.297 1.00 0.00 C ATOM 246 O GLY A 16 29.625 18.244 18.297 1.00 0.00 O ATOM 0 H GLY A 16 30.058 18.313 14.304 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.438 17.096 16.171 1.00 0.00 H new ATOM 0 HA3 GLY A 16 31.841 18.065 16.577 1.00 0.00 H new ATOM 250 N LEU A 17 29.637 20.137 17.079 1.00 0.00 N ATOM 251 CA LEU A 17 28.901 20.952 18.062 1.00 0.00 C ATOM 252 C LEU A 17 27.446 20.463 18.206 1.00 0.00 C ATOM 253 O LEU A 17 26.843 19.994 17.241 1.00 0.00 O ATOM 254 CB LEU A 17 28.952 22.478 17.789 1.00 0.00 C ATOM 255 CG LEU A 17 29.473 22.976 16.429 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.012 24.411 16.166 1.00 0.00 C ATOM 257 CD2 LEU A 17 30.999 22.966 16.401 1.00 0.00 C ATOM 0 H LEU A 17 29.855 20.635 16.216 1.00 0.00 H new ATOM 0 HA LEU A 17 29.421 20.808 19.009 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.943 22.869 17.918 1.00 0.00 H new ATOM 0 HB3 LEU A 17 29.571 22.930 18.564 1.00 0.00 H new ATOM 0 HG LEU A 17 29.077 22.307 15.665 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.391 24.744 15.200 1.00 0.00 H new ATOM 0 HD12 LEU A 17 27.923 24.448 16.161 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.393 25.065 16.950 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.347 23.321 15.431 1.00 0.00 H new ATOM 0 HD22 LEU A 17 31.382 23.619 17.186 1.00 0.00 H new ATOM 0 HD23 LEU A 17 31.359 21.951 16.566 1.00 0.00 H new ATOM 269 N LEU A 18 26.854 20.641 19.390 1.00 0.00 N ATOM 270 CA LEU A 18 25.447 20.326 19.654 1.00 0.00 C ATOM 271 C LEU A 18 24.603 21.595 19.793 1.00 0.00 C ATOM 272 O LEU A 18 25.089 22.648 20.215 1.00 0.00 O ATOM 273 CB LEU A 18 25.330 19.409 20.882 1.00 0.00 C ATOM 274 CG LEU A 18 25.873 17.994 20.632 1.00 0.00 C ATOM 275 CD1 LEU A 18 25.964 17.233 21.954 1.00 0.00 C ATOM 276 CD2 LEU A 18 24.968 17.186 19.696 1.00 0.00 C ATOM 0 H LEU A 18 27.345 21.013 20.203 1.00 0.00 H new ATOM 0 HA LEU A 18 25.046 19.785 18.797 1.00 0.00 H new ATOM 0 HB2 LEU A 18 25.871 19.857 21.715 1.00 0.00 H new ATOM 0 HB3 LEU A 18 24.284 19.343 21.180 1.00 0.00 H new ATOM 0 HG LEU A 18 26.853 18.109 20.170 1.00 0.00 H new ATOM 0 HD11 LEU A 18 26.350 16.230 21.771 1.00 0.00 H new ATOM 0 HD12 LEU A 18 26.634 17.761 22.632 1.00 0.00 H new ATOM 0 HD13 LEU A 18 24.973 17.164 22.403 1.00 0.00 H new ATOM 0 HD21 LEU A 18 25.392 16.193 19.548 1.00 0.00 H new ATOM 0 HD22 LEU A 18 23.976 17.095 20.138 1.00 0.00 H new ATOM 0 HD23 LEU A 18 24.892 17.695 18.735 1.00 0.00 H new ATOM 288 N GLY A 19 23.327 21.476 19.431 1.00 0.00 N ATOM 289 CA GLY A 19 22.386 22.590 19.287 1.00 0.00 C ATOM 290 C GLY A 19 21.249 22.595 20.308 1.00 0.00 C ATOM 291 O GLY A 19 20.718 21.543 20.670 1.00 0.00 O ATOM 0 H GLY A 19 22.904 20.572 19.222 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.936 23.527 19.370 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.958 22.560 18.285 1.00 0.00 H new ATOM 295 N LYS A 20 20.864 23.792 20.758 1.00 0.00 N ATOM 296 CA LYS A 20 19.681 24.080 21.587 1.00 0.00 C ATOM 297 C LYS A 20 19.045 25.394 21.117 1.00 0.00 C ATOM 298 O LYS A 20 19.706 26.226 20.498 1.00 0.00 O ATOM 299 CB LYS A 20 20.036 24.138 23.094 1.00 0.00 C ATOM 300 CG LYS A 20 20.082 22.761 23.786 1.00 0.00 C ATOM 301 CD LYS A 20 21.469 22.090 23.778 1.00 0.00 C ATOM 302 CE LYS A 20 21.437 20.570 24.001 1.00 0.00 C ATOM 303 NZ LYS A 20 20.649 19.879 22.952 1.00 0.00 N ATOM 0 H LYS A 20 21.396 24.636 20.544 1.00 0.00 H new ATOM 0 HA LYS A 20 18.964 23.268 21.467 1.00 0.00 H new ATOM 0 HB2 LYS A 20 21.006 24.622 23.209 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.304 24.764 23.604 1.00 0.00 H new ATOM 0 HG2 LYS A 20 19.754 22.876 24.819 1.00 0.00 H new ATOM 0 HG3 LYS A 20 19.368 22.098 23.297 1.00 0.00 H new ATOM 0 HD2 LYS A 20 21.954 22.295 22.823 1.00 0.00 H new ATOM 0 HD3 LYS A 20 22.085 22.546 24.553 1.00 0.00 H new ATOM 0 HE2 LYS A 20 22.455 20.181 24.007 1.00 0.00 H new ATOM 0 HE3 LYS A 20 21.008 20.355 24.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 21.160 19.030 22.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 19.724 19.603 23.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 20.510 20.519 22.144 1.00 0.00 H new ATOM 317 N CYS A 21 17.764 25.594 21.400 1.00 0.00 N ATOM 318 CA CYS A 21 17.046 26.825 21.053 1.00 0.00 C ATOM 319 C CYS A 21 16.502 27.504 22.305 1.00 0.00 C ATOM 320 O CYS A 21 16.159 26.834 23.278 1.00 0.00 O ATOM 321 CB CYS A 21 15.892 26.515 20.097 1.00 0.00 C ATOM 322 SG CYS A 21 16.315 25.487 18.672 1.00 0.00 S ATOM 0 H CYS A 21 17.185 24.905 21.880 1.00 0.00 H new ATOM 0 HA CYS A 21 17.749 27.499 20.563 1.00 0.00 H new ATOM 0 HB2 CYS A 21 15.101 26.018 20.659 1.00 0.00 H new ATOM 0 HB3 CYS A 21 15.481 27.457 19.734 1.00 0.00 H new ATOM 327 N ILE A 22 16.321 28.818 22.242 1.00 0.00 N ATOM 328 CA ILE A 22 15.471 29.521 23.219 1.00 0.00 C ATOM 329 C ILE A 22 14.001 29.112 23.024 1.00 0.00 C ATOM 330 O ILE A 22 13.320 28.768 23.996 1.00 0.00 O ATOM 331 CB ILE A 22 15.705 31.048 23.187 1.00 0.00 C ATOM 332 CG1 ILE A 22 17.198 31.440 23.325 1.00 0.00 C ATOM 333 CG2 ILE A 22 14.874 31.744 24.280 1.00 0.00 C ATOM 334 CD1 ILE A 22 17.925 30.916 24.571 1.00 0.00 C ATOM 0 H ILE A 22 16.743 29.421 21.535 1.00 0.00 H new ATOM 0 HA ILE A 22 15.754 29.216 24.227 1.00 0.00 H new ATOM 0 HB ILE A 22 15.379 31.388 22.204 1.00 0.00 H new ATOM 0 HG12 ILE A 22 17.729 31.082 22.443 1.00 0.00 H new ATOM 0 HG13 ILE A 22 17.268 32.528 23.320 1.00 0.00 H new ATOM 0 HG21 ILE A 22 15.051 32.819 24.243 1.00 0.00 H new ATOM 0 HG22 ILE A 22 13.815 31.545 24.114 1.00 0.00 H new ATOM 0 HG23 ILE A 22 15.166 31.362 25.258 1.00 0.00 H new ATOM 0 HD11 ILE A 22 18.961 31.255 24.557 1.00 0.00 H new ATOM 0 HD12 ILE A 22 17.432 31.294 25.466 1.00 0.00 H new ATOM 0 HD13 ILE A 22 17.899 29.826 24.576 1.00 0.00 H new ATOM 346 N GLY A 23 13.553 29.011 21.766 1.00 0.00 N ATOM 347 CA GLY A 23 12.300 28.363 21.360 1.00 0.00 C ATOM 348 C GLY A 23 12.398 27.603 20.028 1.00 0.00 C ATOM 349 O GLY A 23 12.011 26.436 19.970 1.00 0.00 O ATOM 0 H GLY A 23 14.072 29.392 20.975 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.991 27.669 22.142 1.00 0.00 H new ATOM 0 HA3 GLY A 23 11.520 29.120 21.279 1.00 0.00 H new ATOM 353 N GLU A 24 12.954 28.238 18.989 1.00 0.00 N ATOM 354 CA GLU A 24 13.082 27.676 17.614 1.00 0.00 C ATOM 355 C GLU A 24 14.359 28.105 16.851 1.00 0.00 C ATOM 356 O GLU A 24 14.754 27.468 15.869 1.00 0.00 O ATOM 357 CB GLU A 24 11.852 28.042 16.750 1.00 0.00 C ATOM 358 CG GLU A 24 10.595 27.234 17.107 1.00 0.00 C ATOM 359 CD GLU A 24 9.407 27.464 16.157 1.00 0.00 C ATOM 360 OE1 GLU A 24 9.574 27.685 14.928 1.00 0.00 O ATOM 361 OE2 GLU A 24 8.249 27.345 16.606 1.00 0.00 O ATOM 0 H GLU A 24 13.340 29.179 19.070 1.00 0.00 H new ATOM 0 HA GLU A 24 13.150 26.599 17.770 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.638 29.104 16.867 1.00 0.00 H new ATOM 0 HB3 GLU A 24 12.093 27.880 15.700 1.00 0.00 H new ATOM 0 HG2 GLU A 24 10.846 26.173 17.106 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.289 27.489 18.122 1.00 0.00 H new ATOM 368 N GLU A 25 15.030 29.163 17.303 1.00 0.00 N ATOM 369 CA GLU A 25 16.117 29.911 16.648 1.00 0.00 C ATOM 370 C GLU A 25 17.533 29.410 17.010 1.00 0.00 C ATOM 371 O GLU A 25 18.419 30.157 17.427 1.00 0.00 O ATOM 372 CB GLU A 25 15.881 31.406 16.894 1.00 0.00 C ATOM 373 CG GLU A 25 16.092 31.920 18.328 1.00 0.00 C ATOM 374 CD GLU A 25 15.854 30.917 19.459 1.00 0.00 C ATOM 375 OE1 GLU A 25 14.675 30.574 19.726 1.00 0.00 O ATOM 376 OE2 GLU A 25 16.845 30.465 20.072 1.00 0.00 O ATOM 0 H GLU A 25 14.812 29.559 18.218 1.00 0.00 H new ATOM 0 HA GLU A 25 16.085 29.728 15.574 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.542 31.966 16.233 1.00 0.00 H new ATOM 0 HB3 GLU A 25 14.859 31.641 16.597 1.00 0.00 H new ATOM 0 HG2 GLU A 25 17.114 32.289 18.410 1.00 0.00 H new ATOM 0 HG3 GLU A 25 15.431 32.773 18.485 1.00 0.00 H new ATOM 383 N CYS A 26 17.689 28.100 16.880 1.00 0.00 N ATOM 384 CA CYS A 26 18.832 27.251 17.243 1.00 0.00 C ATOM 385 C CYS A 26 20.230 27.913 17.255 1.00 0.00 C ATOM 386 O CYS A 26 20.738 28.378 16.225 1.00 0.00 O ATOM 387 CB CYS A 26 18.829 26.076 16.251 1.00 0.00 C ATOM 388 SG CYS A 26 20.033 24.753 16.554 1.00 0.00 S ATOM 0 H CYS A 26 16.940 27.539 16.474 1.00 0.00 H new ATOM 0 HA CYS A 26 18.686 26.966 18.285 1.00 0.00 H new ATOM 0 HB2 CYS A 26 17.832 25.635 16.248 1.00 0.00 H new ATOM 0 HB3 CYS A 26 19.004 26.474 15.251 1.00 0.00 H new ATOM 393 N LYS A 27 20.882 27.844 18.425 1.00 0.00 N ATOM 394 CA LYS A 27 22.301 28.151 18.701 1.00 0.00 C ATOM 395 C LYS A 27 23.074 26.881 19.100 1.00 0.00 C ATOM 396 O LYS A 27 22.458 25.895 19.501 1.00 0.00 O ATOM 397 CB LYS A 27 22.423 29.296 19.732 1.00 0.00 C ATOM 398 CG LYS A 27 21.525 29.185 20.980 1.00 0.00 C ATOM 399 CD LYS A 27 20.154 29.863 20.796 1.00 0.00 C ATOM 400 CE LYS A 27 20.265 31.394 20.839 1.00 0.00 C ATOM 401 NZ LYS A 27 19.122 32.043 20.159 1.00 0.00 N ATOM 0 H LYS A 27 20.396 27.549 19.272 1.00 0.00 H new ATOM 0 HA LYS A 27 22.770 28.512 17.786 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.461 29.353 20.060 1.00 0.00 H new ATOM 0 HB3 LYS A 27 22.196 30.236 19.229 1.00 0.00 H new ATOM 0 HG2 LYS A 27 21.375 28.133 21.220 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.036 29.636 21.830 1.00 0.00 H new ATOM 0 HD2 LYS A 27 19.722 29.556 19.843 1.00 0.00 H new ATOM 0 HD3 LYS A 27 19.474 29.526 21.578 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.309 31.727 21.876 1.00 0.00 H new ATOM 0 HE3 LYS A 27 21.196 31.705 20.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.726 32.782 20.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 19.445 32.470 19.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 18.390 31.333 19.957 1.00 0.00 H new ATOM 415 N CYS A 28 24.408 26.870 18.979 1.00 0.00 N ATOM 416 CA CYS A 28 25.229 25.669 19.164 1.00 0.00 C ATOM 417 C CYS A 28 26.603 25.970 19.767 1.00 0.00 C ATOM 418 O CYS A 28 27.183 27.037 19.536 1.00 0.00 O ATOM 419 CB CYS A 28 25.473 24.957 17.830 1.00 0.00 C ATOM 420 SG CYS A 28 24.012 24.406 16.903 1.00 0.00 S ATOM 0 H CYS A 28 24.951 27.702 18.748 1.00 0.00 H new ATOM 0 HA CYS A 28 24.662 25.041 19.851 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.046 25.627 17.189 1.00 0.00 H new ATOM 0 HB3 CYS A 28 26.100 24.086 18.022 1.00 0.00 H new ATOM 425 N VAL A 29 27.155 24.986 20.478 1.00 0.00 N ATOM 426 CA VAL A 29 28.458 25.062 21.157 1.00 0.00 C ATOM 427 C VAL A 29 29.094 23.664 21.345 1.00 0.00 C ATOM 428 O VAL A 29 28.390 22.655 21.222 1.00 0.00 O ATOM 429 CB VAL A 29 28.311 25.772 22.520 1.00 0.00 C ATOM 430 CG1 VAL A 29 28.030 27.274 22.443 1.00 0.00 C ATOM 431 CG2 VAL A 29 27.269 25.142 23.442 1.00 0.00 C ATOM 0 H VAL A 29 26.696 24.084 20.604 1.00 0.00 H new ATOM 0 HA VAL A 29 29.126 25.643 20.521 1.00 0.00 H new ATOM 0 HB VAL A 29 29.305 25.631 22.945 1.00 0.00 H new ATOM 0 HG11 VAL A 29 27.944 27.680 23.451 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.847 27.771 21.920 1.00 0.00 H new ATOM 0 HG13 VAL A 29 27.098 27.443 21.903 1.00 0.00 H new ATOM 0 HG21 VAL A 29 27.227 25.699 24.378 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.292 25.169 22.959 1.00 0.00 H new ATOM 0 HG23 VAL A 29 27.543 24.107 23.648 1.00 0.00 H new ATOM 441 N PRO A 30 30.421 23.568 21.579 1.00 0.00 N ATOM 442 CA PRO A 30 31.119 22.316 21.914 1.00 0.00 C ATOM 443 C PRO A 30 30.891 21.852 23.370 1.00 0.00 C ATOM 444 O PRO A 30 30.599 22.668 24.250 1.00 0.00 O ATOM 445 CB PRO A 30 32.593 22.614 21.632 1.00 0.00 C ATOM 446 CG PRO A 30 32.721 24.100 21.935 1.00 0.00 C ATOM 447 CD PRO A 30 31.392 24.653 21.445 1.00 0.00 C ATOM 0 HA PRO A 30 30.738 21.484 21.322 1.00 0.00 H new ATOM 0 HB2 PRO A 30 33.251 22.018 22.264 1.00 0.00 H new ATOM 0 HB3 PRO A 30 32.857 22.391 20.598 1.00 0.00 H new ATOM 0 HG2 PRO A 30 32.870 24.286 22.999 1.00 0.00 H new ATOM 0 HG3 PRO A 30 33.565 24.549 21.412 1.00 0.00 H new ATOM 0 HD2 PRO A 30 31.091 25.519 22.034 1.00 0.00 H new ATOM 0 HD3 PRO A 30 31.466 24.982 20.409 1.00 0.00 H new ATOM 455 N TYR A 31 31.067 20.551 23.653 1.00 0.00 N ATOM 456 CA TYR A 31 30.792 19.919 24.966 1.00 0.00 C ATOM 457 C TYR A 31 31.833 18.885 25.423 1.00 0.00 C ATOM 458 O TYR A 31 32.527 18.262 24.584 1.00 0.00 O ATOM 459 CB TYR A 31 29.385 19.296 24.958 1.00 0.00 C ATOM 460 CG TYR A 31 28.237 20.290 24.984 1.00 0.00 C ATOM 461 CD1 TYR A 31 27.763 20.792 26.215 1.00 0.00 C ATOM 462 CD2 TYR A 31 27.650 20.716 23.778 1.00 0.00 C ATOM 463 CE1 TYR A 31 26.711 21.733 26.241 1.00 0.00 C ATOM 464 CE2 TYR A 31 26.589 21.644 23.798 1.00 0.00 C ATOM 465 CZ TYR A 31 26.123 22.162 25.029 1.00 0.00 C ATOM 466 OH TYR A 31 25.122 23.079 25.052 1.00 0.00 O ATOM 467 OXT TYR A 31 31.980 18.720 26.658 1.00 0.00 O ATOM 0 H TYR A 31 31.413 19.887 22.961 1.00 0.00 H new ATOM 0 HA TYR A 31 30.856 20.724 25.699 1.00 0.00 H new ATOM 0 HB2 TYR A 31 29.286 18.674 24.068 1.00 0.00 H new ATOM 0 HB3 TYR A 31 29.293 18.636 25.820 1.00 0.00 H new ATOM 0 HD1 TYR A 31 28.207 20.455 27.140 1.00 0.00 H new ATOM 0 HD2 TYR A 31 28.013 20.332 22.836 1.00 0.00 H new ATOM 0 HE1 TYR A 31 26.357 22.124 27.183 1.00 0.00 H new ATOM 0 HE2 TYR A 31 26.131 21.960 22.872 1.00 0.00 H new ATOM 0 HH TYR A 31 24.829 23.266 24.136 1.00 0.00 H new