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 -160:sc= -0.219! USER MOD Set 1.2: A 17 CYS SG : rot -86:sc= -5.33 USER MOD Set 1.3: A 21 ASN : amide:sc= -1.45 K(o=-8.8,f=-10!) USER MOD Set 1.4: A 28 CYS SG : rot 142:sc= 1.42 USER MOD Set 1.5: A 31 CYS SG : rot -67:sc= -3.25 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 -20:sc= 0.648 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl -112:sc= -0.394 (180deg=-2.15!) USER MOD ----------------------------------------------------------------- ATOM 100 N TYR A 11 -1.235 -13.027 1.842 1.00 0.00 N ATOM 101 CA TYR A 11 -1.703 -12.667 0.509 1.00 0.00 C ATOM 102 C TYR A 11 -2.736 -11.546 0.578 1.00 0.00 C ATOM 103 O TYR A 11 -3.401 -11.362 1.598 1.00 0.00 O ATOM 104 CB TYR A 11 -2.305 -13.887 -0.190 1.00 0.00 C ATOM 105 CG TYR A 11 -3.719 -14.199 0.247 1.00 0.00 C ATOM 106 CD1 TYR A 11 -3.966 -14.893 1.425 1.00 0.00 C ATOM 107 CD2 TYR A 11 -4.807 -13.802 -0.520 1.00 0.00 C ATOM 108 CE1 TYR A 11 -5.255 -15.180 1.828 1.00 0.00 C ATOM 109 CE2 TYR A 11 -6.100 -14.084 -0.124 1.00 0.00 C ATOM 110 CZ TYR A 11 -6.319 -14.773 1.050 1.00 0.00 C ATOM 111 OH TYR A 11 -7.606 -15.058 1.447 1.00 0.00 O ATOM 0 HA TYR A 11 -0.847 -12.313 -0.065 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.295 -13.720 -1.267 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.674 -14.754 0.004 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.135 -15.214 2.036 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.639 -13.264 -1.441 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.429 -15.720 2.747 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.935 -13.766 -0.731 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.238 -14.701 0.789 1.00 0.00 H new ATOM 121 N TRP A 12 -2.865 -10.801 -0.513 1.00 0.00 N ATOM 122 CA TRP A 12 -3.817 -9.698 -0.578 1.00 0.00 C ATOM 123 C TRP A 12 -4.711 -9.822 -1.806 1.00 0.00 C ATOM 124 O TRP A 12 -4.225 -9.977 -2.927 1.00 0.00 O ATOM 125 CB TRP A 12 -3.077 -8.359 -0.603 1.00 0.00 C ATOM 126 CG TRP A 12 -2.080 -8.253 -1.717 1.00 0.00 C ATOM 127 CD1 TRP A 12 -0.803 -8.738 -1.723 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.277 -7.621 -2.986 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.194 -8.445 -2.920 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.078 -7.761 -3.712 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.350 -6.951 -3.581 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -0.924 -7.255 -5.000 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.196 -6.450 -4.859 1.00 0.00 C ATOM 134 CH2 TRP A 12 -1.991 -6.604 -5.558 1.00 0.00 C ATOM 0 H TRP A 12 -2.322 -10.940 -1.365 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.446 -9.741 0.311 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -3.804 -7.552 -0.697 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.565 -8.217 0.349 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.340 -9.273 -0.907 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.761 -8.696 -3.177 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.283 -6.827 -3.051 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 0.004 -7.372 -5.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.019 -5.930 -5.328 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.903 -6.201 -6.556 1.00 0.00 H new ATOM 145 N ASP A 13 -6.020 -9.753 -1.589 1.00 0.00 N ATOM 146 CA ASP A 13 -6.982 -9.857 -2.680 1.00 0.00 C ATOM 147 C ASP A 13 -7.103 -8.531 -3.426 1.00 0.00 C ATOM 148 O ASP A 13 -7.320 -7.482 -2.818 1.00 0.00 O ATOM 149 CB ASP A 13 -8.351 -10.280 -2.143 1.00 0.00 C ATOM 150 CG ASP A 13 -8.445 -11.776 -1.913 1.00 0.00 C ATOM 151 OD1 ASP A 13 -8.478 -12.527 -2.909 1.00 0.00 O ATOM 152 OD2 ASP A 13 -8.486 -12.194 -0.737 1.00 0.00 O ATOM 0 H ASP A 13 -6.439 -9.626 -0.668 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.623 -10.615 -3.377 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.548 -9.758 -1.207 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.125 -9.974 -2.847 1.00 0.00 H new ATOM 157 N CYS A 14 -6.960 -8.586 -4.745 1.00 0.00 N ATOM 158 CA CYS A 14 -7.051 -7.391 -5.575 1.00 0.00 C ATOM 159 C CYS A 14 -8.494 -6.905 -5.673 1.00 0.00 C ATOM 160 O CYS A 14 -9.431 -7.651 -5.391 1.00 0.00 O ATOM 161 CB CYS A 14 -6.500 -7.673 -6.975 1.00 0.00 C ATOM 162 SG CYS A 14 -6.763 -6.318 -8.164 1.00 0.00 S ATOM 0 H CYS A 14 -6.780 -9.446 -5.263 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.453 -6.608 -5.107 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.431 -7.874 -6.900 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.968 -8.578 -7.362 1.00 0.00 H new ATOM 0 HG CYS A 14 -6.666 -6.779 -9.376 1.00 0.00 H new ATOM 167 N SER A 15 -8.664 -5.649 -6.074 1.00 0.00 N ATOM 168 CA SER A 15 -9.992 -5.062 -6.205 1.00 0.00 C ATOM 169 C SER A 15 -10.297 -4.728 -7.663 1.00 0.00 C ATOM 170 O SER A 15 -11.447 -4.787 -8.098 1.00 0.00 O ATOM 171 CB SER A 15 -10.102 -3.799 -5.348 1.00 0.00 C ATOM 172 OG SER A 15 -11.456 -3.429 -5.156 1.00 0.00 O ATOM 0 H SER A 15 -7.899 -5.019 -6.314 1.00 0.00 H new ATOM 0 HA SER A 15 -10.721 -5.794 -5.857 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.628 -3.969 -4.381 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.563 -2.982 -5.828 1.00 0.00 H new ATOM 0 HG SER A 15 -11.499 -2.620 -4.604 1.00 0.00 H new ATOM 178 N VAL A 16 -9.257 -4.378 -8.413 1.00 0.00 N ATOM 179 CA VAL A 16 -9.411 -4.036 -9.822 1.00 0.00 C ATOM 180 C VAL A 16 -9.912 -5.231 -10.626 1.00 0.00 C ATOM 181 O VAL A 16 -10.990 -5.187 -11.219 1.00 0.00 O ATOM 182 CB VAL A 16 -8.084 -3.542 -10.428 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.253 -3.245 -11.911 1.00 0.00 C ATOM 184 CG2 VAL A 16 -7.583 -2.315 -9.683 1.00 0.00 C ATOM 0 H VAL A 16 -8.299 -4.324 -8.068 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.146 -3.233 -9.875 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.339 -4.331 -10.323 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.306 -2.897 -12.323 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.563 -4.152 -12.431 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.011 -2.473 -12.043 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.645 -1.979 -10.124 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.323 -1.518 -9.755 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.421 -2.567 -8.635 1.00 0.00 H new ATOM 194 N CYS A 17 -9.121 -6.299 -10.641 1.00 0.00 N ATOM 195 CA CYS A 17 -9.483 -7.508 -11.372 1.00 0.00 C ATOM 196 C CYS A 17 -9.837 -8.639 -10.411 1.00 0.00 C ATOM 197 O CYS A 17 -10.090 -9.769 -10.830 1.00 0.00 O ATOM 198 CB CYS A 17 -8.333 -7.940 -12.285 1.00 0.00 C ATOM 199 SG CYS A 17 -6.812 -8.404 -11.396 1.00 0.00 S ATOM 0 H CYS A 17 -8.226 -6.352 -10.155 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.359 -7.286 -11.982 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.661 -8.786 -12.889 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.105 -7.127 -12.974 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.095 -7.342 -11.179 1.00 0.00 H new ATOM 204 N THR A 18 -9.853 -8.327 -9.119 1.00 0.00 N ATOM 205 CA THR A 18 -10.175 -9.316 -8.098 1.00 0.00 C ATOM 206 C THR A 18 -9.272 -10.539 -8.213 1.00 0.00 C ATOM 207 O THR A 18 -9.685 -11.658 -7.910 1.00 0.00 O ATOM 208 CB THR A 18 -11.645 -9.767 -8.196 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.815 -10.645 -9.315 1.00 0.00 O ATOM 210 CG2 THR A 18 -12.570 -8.568 -8.341 1.00 0.00 C ATOM 0 H THR A 18 -9.647 -7.397 -8.755 1.00 0.00 H new ATOM 0 HA THR A 18 -10.013 -8.837 -7.132 1.00 0.00 H new ATOM 0 HB THR A 18 -11.902 -10.295 -7.278 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.078 -10.515 -9.948 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.602 -8.911 -8.408 1.00 0.00 H new ATOM 0 HG22 THR A 18 -12.460 -7.917 -7.474 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.311 -8.016 -9.245 1.00 0.00 H new ATOM 218 N PHE A 19 -8.037 -10.317 -8.651 1.00 0.00 N ATOM 219 CA PHE A 19 -7.075 -11.402 -8.806 1.00 0.00 C ATOM 220 C PHE A 19 -6.292 -11.623 -7.515 1.00 0.00 C ATOM 221 O PHE A 19 -5.999 -10.676 -6.785 1.00 0.00 O ATOM 222 CB PHE A 19 -6.111 -11.097 -9.954 1.00 0.00 C ATOM 223 CG PHE A 19 -5.005 -12.103 -10.092 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.239 -13.332 -10.688 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.731 -11.821 -9.626 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.223 -14.261 -10.815 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.711 -12.746 -9.751 1.00 0.00 C ATOM 228 CZ PHE A 19 -2.958 -13.967 -10.347 1.00 0.00 C ATOM 0 H PHE A 19 -7.679 -9.396 -8.905 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.627 -12.313 -9.036 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.672 -11.056 -10.888 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.676 -10.110 -9.800 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.226 -13.567 -11.057 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.532 -10.867 -9.160 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.419 -15.216 -11.280 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.722 -12.514 -9.383 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.163 -14.691 -10.447 1.00 0.00 H new ATOM 238 N ARG A 20 -5.958 -12.879 -7.240 1.00 0.00 N ATOM 239 CA ARG A 20 -5.211 -13.226 -6.037 1.00 0.00 C ATOM 240 C ARG A 20 -3.713 -13.025 -6.250 1.00 0.00 C ATOM 241 O ARG A 20 -3.134 -13.559 -7.195 1.00 0.00 O ATOM 242 CB ARG A 20 -5.490 -14.676 -5.638 1.00 0.00 C ATOM 243 CG ARG A 20 -4.796 -15.098 -4.353 1.00 0.00 C ATOM 244 CD ARG A 20 -4.605 -16.606 -4.293 1.00 0.00 C ATOM 245 NE ARG A 20 -5.879 -17.317 -4.242 1.00 0.00 N ATOM 246 CZ ARG A 20 -6.491 -17.807 -5.315 1.00 0.00 C ATOM 247 NH1 ARG A 20 -5.947 -17.664 -6.515 1.00 0.00 N ATOM 248 NH2 ARG A 20 -7.649 -18.443 -5.187 1.00 0.00 N ATOM 0 H ARG A 20 -6.193 -13.674 -7.834 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.538 -12.566 -5.234 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.565 -14.812 -5.522 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.171 -15.334 -6.446 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.827 -14.604 -4.282 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.384 -14.770 -3.496 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.041 -16.935 -5.166 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.012 -16.862 -3.415 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.324 -17.445 -3.333 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.057 -17.177 -6.617 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.419 -18.041 -7.337 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.070 -18.556 -4.265 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.118 -18.819 -6.011 1.00 0.00 H new ATOM 262 N ASN A 21 -3.094 -12.250 -5.366 1.00 0.00 N ATOM 263 CA ASN A 21 -1.664 -11.978 -5.457 1.00 0.00 C ATOM 264 C ASN A 21 -0.953 -12.361 -4.163 1.00 0.00 C ATOM 265 O ASN A 21 -1.594 -12.660 -3.156 1.00 0.00 O ATOM 266 CB ASN A 21 -1.425 -10.498 -5.765 1.00 0.00 C ATOM 267 CG ASN A 21 -2.245 -10.012 -6.944 1.00 0.00 C ATOM 268 OD1 ASN A 21 -1.747 -9.919 -8.065 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.512 -9.699 -6.694 1.00 0.00 N ATOM 0 H ASN A 21 -3.560 -11.799 -4.579 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.255 -12.582 -6.267 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.670 -9.903 -4.886 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.367 -10.339 -5.972 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.113 -9.366 -7.448 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.883 -9.792 -5.748 1.00 0.00 H new ATOM 276 N SER A 22 0.376 -12.350 -4.199 1.00 0.00 N ATOM 277 CA SER A 22 1.174 -12.699 -3.030 1.00 0.00 C ATOM 278 C SER A 22 1.681 -11.446 -2.323 1.00 0.00 C ATOM 279 O SER A 22 1.902 -10.412 -2.952 1.00 0.00 O ATOM 280 CB SER A 22 2.356 -13.581 -3.439 1.00 0.00 C ATOM 281 OG SER A 22 1.980 -14.945 -3.495 1.00 0.00 O ATOM 0 H SER A 22 0.922 -12.103 -5.024 1.00 0.00 H new ATOM 0 HA SER A 22 0.538 -13.252 -2.339 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.731 -13.264 -4.412 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.171 -13.454 -2.727 1.00 0.00 H new ATOM 0 HG SER A 22 2.752 -15.487 -3.760 1.00 0.00 H new ATOM 287 N ALA A 23 1.861 -11.547 -1.010 1.00 0.00 N ATOM 288 CA ALA A 23 2.343 -10.423 -0.217 1.00 0.00 C ATOM 289 C ALA A 23 3.572 -9.786 -0.857 1.00 0.00 C ATOM 290 O ALA A 23 3.658 -8.564 -0.976 1.00 0.00 O ATOM 291 CB ALA A 23 2.658 -10.874 1.201 1.00 0.00 C ATOM 0 H ALA A 23 1.680 -12.395 -0.473 1.00 0.00 H new ATOM 0 HA ALA A 23 1.554 -9.672 -0.181 1.00 0.00 H new ATOM 0 HB1 ALA A 23 3.017 -10.024 1.782 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.756 -11.275 1.664 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.427 -11.646 1.175 1.00 0.00 H new ATOM 297 N GLU A 24 4.521 -10.622 -1.265 1.00 0.00 N ATOM 298 CA GLU A 24 5.747 -10.139 -1.891 1.00 0.00 C ATOM 299 C GLU A 24 5.435 -9.115 -2.978 1.00 0.00 C ATOM 300 O GLU A 24 5.889 -7.973 -2.919 1.00 0.00 O ATOM 301 CB GLU A 24 6.536 -11.307 -2.487 1.00 0.00 C ATOM 302 CG GLU A 24 7.514 -11.940 -1.513 1.00 0.00 C ATOM 303 CD GLU A 24 8.169 -13.188 -2.072 1.00 0.00 C ATOM 304 OE1 GLU A 24 7.460 -13.995 -2.709 1.00 0.00 O ATOM 305 OE2 GLU A 24 9.390 -13.359 -1.872 1.00 0.00 O ATOM 0 H GLU A 24 4.465 -11.636 -1.174 1.00 0.00 H new ATOM 0 HA GLU A 24 6.351 -9.656 -1.123 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.837 -12.068 -2.833 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.083 -10.956 -3.362 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.285 -11.214 -1.255 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.991 -12.191 -0.590 1.00 0.00 H new ATOM 312 N ALA A 25 4.656 -9.532 -3.971 1.00 0.00 N ATOM 313 CA ALA A 25 4.282 -8.652 -5.071 1.00 0.00 C ATOM 314 C ALA A 25 3.633 -7.373 -4.554 1.00 0.00 C ATOM 315 O ALA A 25 2.579 -7.412 -3.919 1.00 0.00 O ATOM 316 CB ALA A 25 3.344 -9.372 -6.028 1.00 0.00 C ATOM 0 H ALA A 25 4.272 -10.475 -4.036 1.00 0.00 H new ATOM 0 HA ALA A 25 5.190 -8.377 -5.608 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.073 -8.703 -6.844 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.842 -10.253 -6.432 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.444 -9.677 -5.495 1.00 0.00 H new ATOM 322 N PHE A 26 4.269 -6.239 -4.828 1.00 0.00 N ATOM 323 CA PHE A 26 3.755 -4.947 -4.388 1.00 0.00 C ATOM 324 C PHE A 26 2.464 -4.598 -5.124 1.00 0.00 C ATOM 325 O PHE A 26 1.520 -4.075 -4.531 1.00 0.00 O ATOM 326 CB PHE A 26 4.799 -3.853 -4.619 1.00 0.00 C ATOM 327 CG PHE A 26 4.217 -2.469 -4.664 1.00 0.00 C ATOM 328 CD1 PHE A 26 3.570 -2.013 -5.801 1.00 0.00 C ATOM 329 CD2 PHE A 26 4.317 -1.625 -3.570 1.00 0.00 C ATOM 330 CE1 PHE A 26 3.034 -0.739 -5.846 1.00 0.00 C ATOM 331 CE2 PHE A 26 3.783 -0.351 -3.609 1.00 0.00 C ATOM 332 CZ PHE A 26 3.139 0.092 -4.748 1.00 0.00 C ATOM 0 H PHE A 26 5.142 -6.188 -5.353 1.00 0.00 H new ATOM 0 HA PHE A 26 3.539 -5.013 -3.322 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.544 -3.900 -3.825 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.319 -4.050 -5.556 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.483 -2.660 -6.662 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.818 -1.967 -2.676 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.534 -0.394 -6.739 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.869 0.298 -2.750 1.00 0.00 H new ATOM 0 HZ PHE A 26 2.718 1.086 -4.780 1.00 0.00 H new ATOM 342 N LYS A 27 2.431 -4.889 -6.420 1.00 0.00 N ATOM 343 CA LYS A 27 1.258 -4.607 -7.238 1.00 0.00 C ATOM 344 C LYS A 27 0.650 -5.897 -7.781 1.00 0.00 C ATOM 345 O LYS A 27 1.174 -6.987 -7.550 1.00 0.00 O ATOM 346 CB LYS A 27 1.630 -3.680 -8.397 1.00 0.00 C ATOM 347 CG LYS A 27 2.747 -4.219 -9.273 1.00 0.00 C ATOM 348 CD LYS A 27 3.549 -3.096 -9.909 1.00 0.00 C ATOM 349 CE LYS A 27 2.751 -2.386 -10.993 1.00 0.00 C ATOM 350 NZ LYS A 27 3.621 -1.545 -11.861 1.00 0.00 N ATOM 0 H LYS A 27 3.204 -5.320 -6.927 1.00 0.00 H new ATOM 0 HA LYS A 27 0.518 -4.113 -6.609 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.747 -3.510 -9.013 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.930 -2.712 -7.995 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.408 -4.846 -8.676 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.325 -4.853 -10.053 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.843 -2.378 -9.143 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.467 -3.500 -10.337 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.233 -3.124 -11.605 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.986 -1.761 -10.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.040 -1.078 -12.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.096 -0.824 -11.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.335 -2.145 -12.322 1.00 0.00 H new ATOM 364 N CYS A 28 -0.457 -5.766 -8.504 1.00 0.00 N ATOM 365 CA CYS A 28 -1.136 -6.920 -9.081 1.00 0.00 C ATOM 366 C CYS A 28 -0.344 -7.484 -10.257 1.00 0.00 C ATOM 367 O CYS A 28 0.502 -6.802 -10.833 1.00 0.00 O ATOM 368 CB CYS A 28 -2.544 -6.534 -9.537 1.00 0.00 C ATOM 369 SG CYS A 28 -3.744 -7.904 -9.486 1.00 0.00 S ATOM 0 H CYS A 28 -0.903 -4.871 -8.704 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.209 -7.690 -8.313 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.908 -5.722 -8.907 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.492 -6.149 -10.555 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.897 -7.456 -9.086 1.00 0.00 H new ATOM 374 N MET A 29 -0.627 -8.735 -10.607 1.00 0.00 N ATOM 375 CA MET A 29 0.057 -9.391 -11.716 1.00 0.00 C ATOM 376 C MET A 29 -0.855 -9.490 -12.935 1.00 0.00 C ATOM 377 O MET A 29 -0.385 -9.528 -14.071 1.00 0.00 O ATOM 378 CB MET A 29 0.525 -10.786 -11.300 1.00 0.00 C ATOM 379 CG MET A 29 1.795 -10.777 -10.464 1.00 0.00 C ATOM 380 SD MET A 29 3.156 -9.919 -11.277 1.00 0.00 S ATOM 381 CE MET A 29 3.808 -8.952 -9.918 1.00 0.00 C ATOM 0 H MET A 29 -1.324 -9.314 -10.139 1.00 0.00 H new ATOM 0 HA MET A 29 0.926 -8.789 -11.982 1.00 0.00 H new ATOM 0 HB2 MET A 29 -0.269 -11.273 -10.734 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.693 -11.386 -12.195 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.591 -10.300 -9.505 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.093 -11.804 -10.252 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.658 -8.365 -10.264 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.033 -8.283 -9.543 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.130 -9.619 -9.118 1.00 0.00 H new ATOM 391 N MET A 30 -2.161 -9.532 -12.690 1.00 0.00 N ATOM 392 CA MET A 30 -3.138 -9.626 -13.768 1.00 0.00 C ATOM 393 C MET A 30 -3.462 -8.246 -14.330 1.00 0.00 C ATOM 394 O MET A 30 -3.221 -7.971 -15.506 1.00 0.00 O ATOM 395 CB MET A 30 -4.417 -10.300 -13.269 1.00 0.00 C ATOM 396 CG MET A 30 -5.675 -9.805 -13.964 1.00 0.00 C ATOM 397 SD MET A 30 -5.696 -10.197 -15.724 1.00 0.00 S ATOM 398 CE MET A 30 -6.046 -8.586 -16.425 1.00 0.00 C ATOM 0 H MET A 30 -2.567 -9.502 -11.755 1.00 0.00 H new ATOM 0 HA MET A 30 -2.705 -10.231 -14.565 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.331 -11.377 -13.414 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.513 -10.130 -12.197 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.548 -10.249 -13.486 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.756 -8.726 -13.835 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.041 -8.591 -16.870 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.003 -7.831 -15.640 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.307 -8.355 -17.192 1.00 0.00 H new ATOM 408 N CYS A 31 -4.009 -7.381 -13.483 1.00 0.00 N ATOM 409 CA CYS A 31 -4.367 -6.029 -13.895 1.00 0.00 C ATOM 410 C CYS A 31 -3.172 -5.089 -13.774 1.00 0.00 C ATOM 411 O CYS A 31 -3.175 -3.989 -14.326 1.00 0.00 O ATOM 412 CB CYS A 31 -5.529 -5.506 -13.048 1.00 0.00 C ATOM 413 SG CYS A 31 -5.055 -5.013 -11.360 1.00 0.00 S ATOM 0 H CYS A 31 -4.214 -7.592 -12.506 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.675 -6.064 -14.940 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.976 -4.650 -13.553 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.297 -6.277 -12.988 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.698 -6.065 -10.685 1.00 0.00 H new ATOM 418 N ASP A 32 -2.151 -5.530 -13.047 1.00 0.00 N ATOM 419 CA ASP A 32 -0.947 -4.729 -12.854 1.00 0.00 C ATOM 420 C ASP A 32 -1.297 -3.341 -12.327 1.00 0.00 C ATOM 421 O ASP A 32 -0.738 -2.338 -12.771 1.00 0.00 O ATOM 422 CB ASP A 32 -0.172 -4.610 -14.167 1.00 0.00 C ATOM 423 CG ASP A 32 0.633 -5.856 -14.480 1.00 0.00 C ATOM 424 OD1 ASP A 32 1.067 -6.537 -13.527 1.00 0.00 O ATOM 425 OD2 ASP A 32 0.827 -6.151 -15.677 1.00 0.00 O ATOM 0 H ASP A 32 -2.133 -6.437 -12.582 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.321 -5.231 -12.116 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.870 -4.418 -14.982 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.498 -3.752 -14.113 1.00 0.00 H new ATOM 430 N VAL A 33 -2.226 -3.290 -11.378 1.00 0.00 N ATOM 431 CA VAL A 33 -2.651 -2.025 -10.791 1.00 0.00 C ATOM 432 C VAL A 33 -2.239 -1.934 -9.326 1.00 0.00 C ATOM 433 O VAL A 33 -2.228 -2.936 -8.610 1.00 0.00 O ATOM 434 CB VAL A 33 -4.177 -1.842 -10.896 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.604 -0.536 -10.244 1.00 0.00 C ATOM 436 CG2 VAL A 33 -4.620 -1.891 -12.351 1.00 0.00 C ATOM 0 H VAL A 33 -2.699 -4.111 -10.999 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.158 -1.233 -11.354 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.662 -2.661 -10.364 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.685 -0.424 -10.328 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.321 -0.545 -9.191 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.113 0.298 -10.745 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.701 -1.760 -12.407 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.129 -1.093 -12.908 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.349 -2.855 -12.782 1.00 0.00 H new ATOM 446 N ARG A 34 -1.902 -0.726 -8.886 1.00 0.00 N ATOM 447 CA ARG A 34 -1.489 -0.504 -7.505 1.00 0.00 C ATOM 448 C ARG A 34 -2.512 -1.081 -6.532 1.00 0.00 C ATOM 449 O ARG A 34 -3.704 -1.150 -6.834 1.00 0.00 O ATOM 450 CB ARG A 34 -1.304 0.992 -7.241 1.00 0.00 C ATOM 451 CG ARG A 34 -2.613 1.752 -7.101 1.00 0.00 C ATOM 452 CD ARG A 34 -2.396 3.128 -6.492 1.00 0.00 C ATOM 453 NE ARG A 34 -3.635 3.898 -6.422 1.00 0.00 N ATOM 454 CZ ARG A 34 -3.674 5.225 -6.374 1.00 0.00 C ATOM 455 NH1 ARG A 34 -2.549 5.926 -6.388 1.00 0.00 N ATOM 456 NH2 ARG A 34 -4.841 5.853 -6.311 1.00 0.00 N ATOM 0 H ARG A 34 -1.907 0.114 -9.465 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.538 -1.014 -7.349 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.719 1.122 -6.331 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.726 1.427 -8.056 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.081 1.856 -8.080 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.301 1.181 -6.477 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.980 3.019 -5.490 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.662 3.675 -7.084 1.00 0.00 H new ATOM 0 HE ARG A 34 -4.519 3.389 -6.409 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.650 5.447 -6.436 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.582 6.945 -6.351 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -5.709 5.317 -6.299 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -4.871 6.872 -6.274 1.00 0.00 H new