USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 14 CYS SG : rot 131:sc= -0.114! USER MOD Set 1.2: A 17 CYS SG : rot -36:sc= -5.98 USER MOD Set 1.3: A 21 ASN : amide:sc= -2.37 K(o=-14,f=-19!) USER MOD Set 1.4: A 28 CYS SG : rot 130:sc= 0.479 USER MOD Set 1.5: A 31 CYS SG : rot -46:sc= -5.53! USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -5:sc= 0.58 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0109 USER MOD Single : A 27 LYS NZ :NH3+ -122:sc=-0.00176 (180deg=-1.59!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 100 N TYR A 11 -1.483 -13.036 1.741 1.00 0.00 N ATOM 101 CA TYR A 11 -1.842 -12.671 0.376 1.00 0.00 C ATOM 102 C TYR A 11 -2.947 -11.618 0.367 1.00 0.00 C ATOM 103 O TYR A 11 -3.865 -11.659 1.185 1.00 0.00 O ATOM 104 CB TYR A 11 -2.294 -13.907 -0.403 1.00 0.00 C ATOM 105 CG TYR A 11 -3.326 -14.738 0.325 1.00 0.00 C ATOM 106 CD1 TYR A 11 -4.650 -14.325 0.405 1.00 0.00 C ATOM 107 CD2 TYR A 11 -2.977 -15.938 0.933 1.00 0.00 C ATOM 108 CE1 TYR A 11 -5.595 -15.081 1.071 1.00 0.00 C ATOM 109 CE2 TYR A 11 -3.916 -16.701 1.599 1.00 0.00 C ATOM 110 CZ TYR A 11 -5.224 -16.268 1.666 1.00 0.00 C ATOM 111 OH TYR A 11 -6.163 -17.025 2.328 1.00 0.00 O ATOM 0 HA TYR A 11 -0.959 -12.250 -0.105 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.705 -13.591 -1.362 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.425 -14.529 -0.618 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.946 -13.397 -0.062 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.954 -16.280 0.884 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.620 -14.744 1.125 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.628 -17.632 2.065 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.738 -17.831 2.689 1.00 0.00 H new ATOM 121 N TRP A 12 -2.850 -10.677 -0.565 1.00 0.00 N ATOM 122 CA TRP A 12 -3.840 -9.613 -0.682 1.00 0.00 C ATOM 123 C TRP A 12 -4.697 -9.802 -1.929 1.00 0.00 C ATOM 124 O TRP A 12 -4.178 -10.030 -3.022 1.00 0.00 O ATOM 125 CB TRP A 12 -3.151 -8.248 -0.725 1.00 0.00 C ATOM 126 CG TRP A 12 -2.182 -8.107 -1.860 1.00 0.00 C ATOM 127 CD1 TRP A 12 -0.984 -8.747 -1.999 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.329 -7.272 -3.013 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.377 -8.361 -3.169 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.183 -7.457 -3.810 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.319 -6.389 -3.452 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -1.001 -6.789 -5.018 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.137 -5.726 -4.651 1.00 0.00 C ATOM 134 CH2 TRP A 12 -1.985 -5.930 -5.423 1.00 0.00 C ATOM 0 H TRP A 12 -2.096 -10.629 -1.250 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.488 -9.657 0.193 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -3.909 -7.469 -0.805 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.624 -8.085 0.215 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.574 -9.453 -1.292 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.527 -8.693 -3.506 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.211 -6.227 -2.865 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.114 -6.944 -5.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.895 -5.040 -4.999 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.872 -5.398 -6.356 1.00 0.00 H new ATOM 145 N ASP A 13 -6.011 -9.706 -1.758 1.00 0.00 N ATOM 146 CA ASP A 13 -6.940 -9.866 -2.871 1.00 0.00 C ATOM 147 C ASP A 13 -7.147 -8.542 -3.601 1.00 0.00 C ATOM 148 O ASP A 13 -7.445 -7.520 -2.982 1.00 0.00 O ATOM 149 CB ASP A 13 -8.283 -10.401 -2.370 1.00 0.00 C ATOM 150 CG ASP A 13 -8.133 -11.680 -1.570 1.00 0.00 C ATOM 151 OD1 ASP A 13 -7.338 -11.689 -0.607 1.00 0.00 O ATOM 152 OD2 ASP A 13 -8.813 -12.673 -1.906 1.00 0.00 O ATOM 0 H ASP A 13 -6.457 -9.518 -0.860 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.510 -10.583 -3.570 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.765 -9.644 -1.752 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.939 -10.583 -3.221 1.00 0.00 H new ATOM 157 N CYS A 14 -6.986 -8.568 -4.919 1.00 0.00 N ATOM 158 CA CYS A 14 -7.153 -7.371 -5.734 1.00 0.00 C ATOM 159 C CYS A 14 -8.623 -6.971 -5.819 1.00 0.00 C ATOM 160 O CYS A 14 -9.513 -7.775 -5.540 1.00 0.00 O ATOM 161 CB CYS A 14 -6.594 -7.603 -7.140 1.00 0.00 C ATOM 162 SG CYS A 14 -6.892 -6.226 -8.295 1.00 0.00 S ATOM 0 H CYS A 14 -6.740 -9.406 -5.446 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.601 -6.560 -5.260 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.520 -7.777 -7.068 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.037 -8.510 -7.551 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.782 -5.915 -8.895 1.00 0.00 H new ATOM 167 N SER A 15 -8.871 -5.724 -6.207 1.00 0.00 N ATOM 168 CA SER A 15 -10.232 -5.216 -6.326 1.00 0.00 C ATOM 169 C SER A 15 -10.573 -4.908 -7.781 1.00 0.00 C ATOM 170 O SER A 15 -11.727 -5.011 -8.196 1.00 0.00 O ATOM 171 CB SER A 15 -10.406 -3.958 -5.472 1.00 0.00 C ATOM 172 OG SER A 15 -11.770 -3.742 -5.155 1.00 0.00 O ATOM 0 H SER A 15 -8.146 -5.047 -6.444 1.00 0.00 H new ATOM 0 HA SER A 15 -10.913 -5.987 -5.967 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.827 -4.055 -4.554 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.012 -3.094 -6.007 1.00 0.00 H new ATOM 0 HG SER A 15 -11.855 -2.933 -4.608 1.00 0.00 H new ATOM 178 N VAL A 16 -9.558 -4.530 -8.552 1.00 0.00 N ATOM 179 CA VAL A 16 -9.748 -4.208 -9.961 1.00 0.00 C ATOM 180 C VAL A 16 -10.165 -5.441 -10.755 1.00 0.00 C ATOM 181 O VAL A 16 -11.246 -5.476 -11.344 1.00 0.00 O ATOM 182 CB VAL A 16 -8.465 -3.622 -10.580 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.649 -3.391 -12.072 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.075 -2.331 -9.877 1.00 0.00 C ATOM 0 H VAL A 16 -8.596 -4.439 -8.224 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.541 -3.462 -10.011 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.657 -4.341 -10.445 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.732 -2.977 -12.492 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.877 -4.338 -12.561 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.470 -2.692 -12.234 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.166 -1.931 -10.328 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.881 -1.604 -9.979 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.898 -2.531 -8.820 1.00 0.00 H new ATOM 194 N CYS A 17 -9.302 -6.451 -10.767 1.00 0.00 N ATOM 195 CA CYS A 17 -9.580 -7.687 -11.488 1.00 0.00 C ATOM 196 C CYS A 17 -9.932 -8.813 -10.521 1.00 0.00 C ATOM 197 O CYS A 17 -10.154 -9.953 -10.932 1.00 0.00 O ATOM 198 CB CYS A 17 -8.373 -8.088 -12.338 1.00 0.00 C ATOM 199 SG CYS A 17 -6.898 -8.538 -11.369 1.00 0.00 S ATOM 0 H CYS A 17 -8.403 -6.438 -10.285 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.435 -7.513 -12.142 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.651 -8.932 -12.969 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.120 -7.262 -13.003 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.831 -7.790 -10.308 1.00 0.00 H new ATOM 204 N THR A 18 -9.982 -8.487 -9.233 1.00 0.00 N ATOM 205 CA THR A 18 -10.307 -9.470 -8.208 1.00 0.00 C ATOM 206 C THR A 18 -9.376 -10.675 -8.287 1.00 0.00 C ATOM 207 O THR A 18 -9.772 -11.799 -7.978 1.00 0.00 O ATOM 208 CB THR A 18 -11.764 -9.952 -8.332 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.893 -10.837 -9.451 1.00 0.00 O ATOM 210 CG2 THR A 18 -12.712 -8.774 -8.499 1.00 0.00 C ATOM 0 H THR A 18 -9.801 -7.549 -8.875 1.00 0.00 H new ATOM 0 HA THR A 18 -10.177 -8.976 -7.245 1.00 0.00 H new ATOM 0 HB THR A 18 -12.027 -10.482 -7.417 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.043 -10.875 -9.937 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.735 -9.140 -8.585 1.00 0.00 H new ATOM 0 HG22 THR A 18 -12.633 -8.117 -7.633 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.448 -8.220 -9.400 1.00 0.00 H new ATOM 218 N PHE A 19 -8.137 -10.433 -8.703 1.00 0.00 N ATOM 219 CA PHE A 19 -7.150 -11.500 -8.823 1.00 0.00 C ATOM 220 C PHE A 19 -6.323 -11.622 -7.546 1.00 0.00 C ATOM 221 O PHE A 19 -5.940 -10.619 -6.944 1.00 0.00 O ATOM 222 CB PHE A 19 -6.229 -11.239 -10.017 1.00 0.00 C ATOM 223 CG PHE A 19 -5.245 -12.345 -10.268 1.00 0.00 C ATOM 224 CD1 PHE A 19 -4.009 -12.346 -9.641 1.00 0.00 C ATOM 225 CD2 PHE A 19 -5.555 -13.384 -11.131 1.00 0.00 C ATOM 226 CE1 PHE A 19 -3.101 -13.363 -9.870 1.00 0.00 C ATOM 227 CE2 PHE A 19 -4.652 -14.403 -11.363 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.423 -14.393 -10.733 1.00 0.00 C ATOM 0 H PHE A 19 -7.793 -9.508 -8.962 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.683 -12.438 -8.981 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.837 -11.095 -10.910 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.684 -10.310 -9.849 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.752 -11.543 -8.966 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.514 -13.397 -11.628 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.141 -13.352 -9.375 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.907 -15.207 -12.037 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.715 -15.188 -10.914 1.00 0.00 H new ATOM 238 N ARG A 20 -6.053 -12.858 -7.139 1.00 0.00 N ATOM 239 CA ARG A 20 -5.274 -13.112 -5.934 1.00 0.00 C ATOM 240 C ARG A 20 -3.780 -12.992 -6.217 1.00 0.00 C ATOM 241 O ARG A 20 -3.270 -13.574 -7.173 1.00 0.00 O ATOM 242 CB ARG A 20 -5.589 -14.504 -5.382 1.00 0.00 C ATOM 243 CG ARG A 20 -5.070 -14.731 -3.971 1.00 0.00 C ATOM 244 CD ARG A 20 -3.664 -15.310 -3.981 1.00 0.00 C ATOM 245 NE ARG A 20 -3.626 -16.643 -4.577 1.00 0.00 N ATOM 246 CZ ARG A 20 -2.687 -17.543 -4.305 1.00 0.00 C ATOM 247 NH1 ARG A 20 -1.715 -17.254 -3.451 1.00 0.00 N ATOM 248 NH2 ARG A 20 -2.720 -18.735 -4.887 1.00 0.00 N ATOM 0 H ARG A 20 -6.362 -13.699 -7.626 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.547 -12.363 -5.191 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.669 -14.654 -5.392 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.157 -15.255 -6.044 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.072 -13.788 -3.425 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.740 -15.408 -3.440 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.002 -14.645 -4.536 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.284 -15.358 -2.960 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.360 -16.897 -5.238 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.687 -16.339 -3.001 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.995 -17.947 -3.244 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.467 -18.961 -5.544 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.999 -19.425 -4.677 1.00 0.00 H new ATOM 262 N ASN A 21 -3.083 -12.231 -5.378 1.00 0.00 N ATOM 263 CA ASN A 21 -1.647 -12.033 -5.539 1.00 0.00 C ATOM 264 C ASN A 21 -0.897 -12.437 -4.273 1.00 0.00 C ATOM 265 O ASN A 21 -1.506 -12.824 -3.275 1.00 0.00 O ATOM 266 CB ASN A 21 -1.348 -10.572 -5.878 1.00 0.00 C ATOM 267 CG ASN A 21 -2.005 -10.133 -7.173 1.00 0.00 C ATOM 268 OD1 ASN A 21 -1.334 -9.933 -8.185 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.323 -9.981 -7.145 1.00 0.00 N ATOM 0 H ASN A 21 -3.489 -11.742 -4.581 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.307 -12.666 -6.359 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.694 -9.935 -5.064 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.270 -10.433 -5.955 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.820 -9.687 -7.986 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.839 -10.158 -6.283 1.00 0.00 H new ATOM 276 N SER A 22 0.428 -12.343 -4.321 1.00 0.00 N ATOM 277 CA SER A 22 1.261 -12.701 -3.179 1.00 0.00 C ATOM 278 C SER A 22 1.681 -11.457 -2.402 1.00 0.00 C ATOM 279 O SER A 22 1.654 -10.345 -2.927 1.00 0.00 O ATOM 280 CB SER A 22 2.500 -13.467 -3.646 1.00 0.00 C ATOM 281 OG SER A 22 3.497 -12.581 -4.126 1.00 0.00 O ATOM 0 H SER A 22 0.947 -12.022 -5.138 1.00 0.00 H new ATOM 0 HA SER A 22 0.675 -13.340 -2.518 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.900 -14.056 -2.821 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.223 -14.168 -4.433 1.00 0.00 H new ATOM 0 HG SER A 22 4.279 -13.095 -4.417 1.00 0.00 H new ATOM 287 N ALA A 23 2.069 -11.655 -1.146 1.00 0.00 N ATOM 288 CA ALA A 23 2.497 -10.551 -0.296 1.00 0.00 C ATOM 289 C ALA A 23 3.766 -9.901 -0.837 1.00 0.00 C ATOM 290 O ALA A 23 3.905 -8.679 -0.815 1.00 0.00 O ATOM 291 CB ALA A 23 2.717 -11.037 1.129 1.00 0.00 C ATOM 0 H ALA A 23 2.096 -12.570 -0.695 1.00 0.00 H new ATOM 0 HA ALA A 23 1.708 -9.799 -0.294 1.00 0.00 H new ATOM 0 HB1 ALA A 23 3.036 -10.202 1.753 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.787 -11.448 1.521 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.486 -11.810 1.135 1.00 0.00 H new ATOM 297 N GLU A 24 4.688 -10.727 -1.321 1.00 0.00 N ATOM 298 CA GLU A 24 5.946 -10.231 -1.866 1.00 0.00 C ATOM 299 C GLU A 24 5.695 -9.203 -2.966 1.00 0.00 C ATOM 300 O GLU A 24 6.343 -8.158 -3.012 1.00 0.00 O ATOM 301 CB GLU A 24 6.781 -11.389 -2.416 1.00 0.00 C ATOM 302 CG GLU A 24 7.618 -12.092 -1.360 1.00 0.00 C ATOM 303 CD GLU A 24 8.509 -11.136 -0.590 1.00 0.00 C ATOM 304 OE1 GLU A 24 9.509 -10.662 -1.169 1.00 0.00 O ATOM 305 OE2 GLU A 24 8.206 -10.863 0.590 1.00 0.00 O ATOM 0 H GLU A 24 4.588 -11.742 -1.347 1.00 0.00 H new ATOM 0 HA GLU A 24 6.496 -9.747 -1.059 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.116 -12.115 -2.883 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.440 -11.011 -3.198 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.958 -12.609 -0.663 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.235 -12.853 -1.838 1.00 0.00 H new ATOM 312 N ALA A 25 4.751 -9.510 -3.849 1.00 0.00 N ATOM 313 CA ALA A 25 4.413 -8.613 -4.947 1.00 0.00 C ATOM 314 C ALA A 25 3.822 -7.307 -4.428 1.00 0.00 C ATOM 315 O ALA A 25 2.880 -7.312 -3.635 1.00 0.00 O ATOM 316 CB ALA A 25 3.441 -9.291 -5.902 1.00 0.00 C ATOM 0 H ALA A 25 4.207 -10.372 -3.826 1.00 0.00 H new ATOM 0 HA ALA A 25 5.331 -8.377 -5.486 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.197 -8.610 -6.717 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.899 -10.193 -6.308 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.530 -9.556 -5.366 1.00 0.00 H new ATOM 322 N PHE A 26 4.382 -6.189 -4.879 1.00 0.00 N ATOM 323 CA PHE A 26 3.911 -4.875 -4.458 1.00 0.00 C ATOM 324 C PHE A 26 2.618 -4.503 -5.179 1.00 0.00 C ATOM 325 O PHE A 26 1.731 -3.874 -4.602 1.00 0.00 O ATOM 326 CB PHE A 26 4.982 -3.815 -4.728 1.00 0.00 C ATOM 327 CG PHE A 26 5.734 -4.037 -6.009 1.00 0.00 C ATOM 328 CD1 PHE A 26 6.831 -4.883 -6.046 1.00 0.00 C ATOM 329 CD2 PHE A 26 5.344 -3.401 -7.176 1.00 0.00 C ATOM 330 CE1 PHE A 26 7.526 -5.088 -7.223 1.00 0.00 C ATOM 331 CE2 PHE A 26 6.034 -3.602 -8.357 1.00 0.00 C ATOM 332 CZ PHE A 26 7.126 -4.448 -8.380 1.00 0.00 C ATOM 0 H PHE A 26 5.162 -6.167 -5.536 1.00 0.00 H new ATOM 0 HA PHE A 26 3.710 -4.915 -3.387 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.510 -2.833 -4.758 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.689 -3.804 -3.898 1.00 0.00 H new ATOM 0 HD1 PHE A 26 7.146 -5.388 -5.145 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.490 -2.740 -7.163 1.00 0.00 H new ATOM 0 HE1 PHE A 26 8.381 -5.748 -7.238 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.720 -3.099 -9.260 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.666 -4.609 -9.301 1.00 0.00 H new ATOM 342 N LYS A 27 2.520 -4.896 -6.444 1.00 0.00 N ATOM 343 CA LYS A 27 1.337 -4.607 -7.246 1.00 0.00 C ATOM 344 C LYS A 27 0.692 -5.894 -7.749 1.00 0.00 C ATOM 345 O LYS A 27 1.241 -6.983 -7.578 1.00 0.00 O ATOM 346 CB LYS A 27 1.705 -3.712 -8.431 1.00 0.00 C ATOM 347 CG LYS A 27 2.694 -4.350 -9.391 1.00 0.00 C ATOM 348 CD LYS A 27 2.479 -3.867 -10.816 1.00 0.00 C ATOM 349 CE LYS A 27 3.683 -4.170 -11.695 1.00 0.00 C ATOM 350 NZ LYS A 27 4.727 -3.114 -11.587 1.00 0.00 N ATOM 0 H LYS A 27 3.246 -5.416 -6.937 1.00 0.00 H new ATOM 0 HA LYS A 27 0.619 -4.085 -6.613 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.797 -3.454 -8.976 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.127 -2.780 -8.054 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.711 -4.116 -9.076 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.591 -5.434 -9.354 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.593 -4.345 -11.234 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.290 -2.793 -10.813 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.108 -5.132 -11.409 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.362 -4.259 -12.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.913 -2.712 -12.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.396 -2.362 -10.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.602 -3.529 -11.208 1.00 0.00 H new ATOM 364 N CYS A 28 -0.475 -5.762 -8.371 1.00 0.00 N ATOM 365 CA CYS A 28 -1.195 -6.914 -8.900 1.00 0.00 C ATOM 366 C CYS A 28 -0.401 -7.585 -10.018 1.00 0.00 C ATOM 367 O CYS A 28 0.569 -7.024 -10.527 1.00 0.00 O ATOM 368 CB CYS A 28 -2.569 -6.489 -9.419 1.00 0.00 C ATOM 369 SG CYS A 28 -3.721 -7.873 -9.694 1.00 0.00 S ATOM 0 H CYS A 28 -0.942 -4.868 -8.521 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.327 -7.632 -8.090 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.015 -5.795 -8.707 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.440 -5.946 -10.355 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.855 -7.616 -9.112 1.00 0.00 H new ATOM 374 N MET A 29 -0.822 -8.788 -10.395 1.00 0.00 N ATOM 375 CA MET A 29 -0.151 -9.534 -11.454 1.00 0.00 C ATOM 376 C MET A 29 -0.999 -9.559 -12.721 1.00 0.00 C ATOM 377 O MET A 29 -0.471 -9.543 -13.833 1.00 0.00 O ATOM 378 CB MET A 29 0.141 -10.963 -10.993 1.00 0.00 C ATOM 379 CG MET A 29 1.186 -11.673 -11.839 1.00 0.00 C ATOM 380 SD MET A 29 1.663 -13.272 -11.157 1.00 0.00 S ATOM 381 CE MET A 29 2.995 -13.728 -12.264 1.00 0.00 C ATOM 0 H MET A 29 -1.623 -9.267 -9.984 1.00 0.00 H new ATOM 0 HA MET A 29 0.791 -9.033 -11.678 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.479 -10.940 -9.957 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.784 -11.539 -11.014 1.00 0.00 H new ATOM 0 HG2 MET A 29 0.797 -11.814 -12.847 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.070 -11.041 -11.924 1.00 0.00 H new ATOM 0 HE1 MET A 29 3.396 -14.698 -11.971 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.617 -13.785 -13.285 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.785 -12.979 -12.211 1.00 0.00 H new ATOM 391 N MET A 30 -2.316 -9.600 -12.546 1.00 0.00 N ATOM 392 CA MET A 30 -3.236 -9.627 -13.677 1.00 0.00 C ATOM 393 C MET A 30 -3.397 -8.235 -14.281 1.00 0.00 C ATOM 394 O MET A 30 -2.990 -7.989 -15.417 1.00 0.00 O ATOM 395 CB MET A 30 -4.600 -10.166 -13.240 1.00 0.00 C ATOM 396 CG MET A 30 -5.756 -9.644 -14.077 1.00 0.00 C ATOM 397 SD MET A 30 -5.634 -10.128 -15.810 1.00 0.00 S ATOM 398 CE MET A 30 -7.280 -9.726 -16.391 1.00 0.00 C ATOM 0 H MET A 30 -2.770 -9.615 -11.633 1.00 0.00 H new ATOM 0 HA MET A 30 -2.818 -10.288 -14.437 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.586 -11.255 -13.294 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.769 -9.901 -12.196 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.694 -10.016 -13.665 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.787 -8.557 -14.009 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.362 -9.970 -17.450 1.00 0.00 H new ATOM 0 HE2 MET A 30 -8.015 -10.302 -15.829 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.466 -8.662 -16.248 1.00 0.00 H new ATOM 408 N CYS A 31 -3.993 -7.328 -13.514 1.00 0.00 N ATOM 409 CA CYS A 31 -4.208 -5.961 -13.973 1.00 0.00 C ATOM 410 C CYS A 31 -3.023 -5.071 -13.607 1.00 0.00 C ATOM 411 O CYS A 31 -2.904 -3.947 -14.094 1.00 0.00 O ATOM 412 CB CYS A 31 -5.492 -5.393 -13.366 1.00 0.00 C ATOM 413 SG CYS A 31 -5.369 -5.010 -11.589 1.00 0.00 S ATOM 0 H CYS A 31 -4.336 -7.515 -12.572 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.304 -5.980 -15.059 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.765 -4.485 -13.904 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.300 -6.109 -13.517 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.805 -6.004 -10.969 1.00 0.00 H new ATOM 418 N ASP A 32 -2.150 -5.583 -12.747 1.00 0.00 N ATOM 419 CA ASP A 32 -0.973 -4.837 -12.316 1.00 0.00 C ATOM 420 C ASP A 32 -1.363 -3.448 -11.818 1.00 0.00 C ATOM 421 O ASP A 32 -0.691 -2.460 -12.114 1.00 0.00 O ATOM 422 CB ASP A 32 0.030 -4.718 -13.464 1.00 0.00 C ATOM 423 CG ASP A 32 -0.639 -4.760 -14.824 1.00 0.00 C ATOM 424 OD1 ASP A 32 -0.952 -5.873 -15.297 1.00 0.00 O ATOM 425 OD2 ASP A 32 -0.850 -3.681 -15.415 1.00 0.00 O ATOM 0 H ASP A 32 -2.235 -6.512 -12.334 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.509 -5.381 -11.494 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.584 -3.785 -13.363 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.756 -5.528 -13.394 1.00 0.00 H new ATOM 430 N VAL A 33 -2.453 -3.381 -11.061 1.00 0.00 N ATOM 431 CA VAL A 33 -2.933 -2.114 -10.522 1.00 0.00 C ATOM 432 C VAL A 33 -2.340 -1.844 -9.144 1.00 0.00 C ATOM 433 O VAL A 33 -2.337 -2.717 -8.276 1.00 0.00 O ATOM 434 CB VAL A 33 -4.470 -2.092 -10.421 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.943 -2.987 -9.286 1.00 0.00 C ATOM 436 CG2 VAL A 33 -4.971 -0.668 -10.234 1.00 0.00 C ATOM 0 H VAL A 33 -3.021 -4.189 -10.807 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.611 -1.334 -11.212 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.884 -2.478 -11.352 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.031 -2.959 -9.230 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.615 -4.010 -9.469 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.522 -2.634 -8.345 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.059 -0.671 -10.165 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.550 -0.251 -9.319 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.664 -0.059 -11.084 1.00 0.00 H new ATOM 446 N ARG A 34 -1.840 -0.628 -8.949 1.00 0.00 N ATOM 447 CA ARG A 34 -1.244 -0.243 -7.675 1.00 0.00 C ATOM 448 C ARG A 34 -2.192 -0.543 -6.518 1.00 0.00 C ATOM 449 O ARG A 34 -3.403 -0.350 -6.627 1.00 0.00 O ATOM 450 CB ARG A 34 -0.888 1.245 -7.684 1.00 0.00 C ATOM 451 CG ARG A 34 0.217 1.613 -6.707 1.00 0.00 C ATOM 452 CD ARG A 34 0.433 3.117 -6.651 1.00 0.00 C ATOM 453 NE ARG A 34 1.213 3.601 -7.787 1.00 0.00 N ATOM 454 CZ ARG A 34 0.671 4.095 -8.894 1.00 0.00 C ATOM 455 NH1 ARG A 34 -0.647 4.170 -9.014 1.00 0.00 N ATOM 456 NH2 ARG A 34 1.448 4.515 -9.885 1.00 0.00 N ATOM 0 H ARG A 34 -1.836 0.107 -9.656 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.334 -0.827 -7.537 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.582 1.530 -8.690 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.780 1.825 -7.446 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.036 1.244 -5.713 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.144 1.122 -7.003 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.533 3.621 -6.633 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.944 3.375 -5.724 1.00 0.00 H new ATOM 0 HE ARG A 34 2.230 3.557 -7.727 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.247 3.848 -8.255 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.061 4.550 -9.865 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.463 4.458 -9.797 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.030 4.894 -10.735 1.00 0.00 H new