USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=10 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 -156:sc= -0.201 USER MOD Set 1.2: A 17 CYS SG : rot -100:sc= -6.28! USER MOD Set 1.3: A 21 ASN : amide:sc= -2.32 K(o=-13,f=-16!) USER MOD Set 1.4: A 28 CYS SG : rot 140:sc= 0.812 USER MOD Set 1.5: A 31 CYS SG : rot -44:sc= -4.72! 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 -17:sc= 0.683 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -142:sc= -0.371 (180deg=-2.01!) USER MOD Single : A 29 MET CE :methyl -162:sc= -0.269 (180deg=-0.589) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 100 N TYR A 11 -1.251 -13.008 1.305 1.00 0.00 N ATOM 101 CA TYR A 11 -1.750 -12.672 -0.023 1.00 0.00 C ATOM 102 C TYR A 11 -2.932 -11.712 0.065 1.00 0.00 C ATOM 103 O TYR A 11 -3.811 -11.868 0.914 1.00 0.00 O ATOM 104 CB TYR A 11 -2.163 -13.940 -0.772 1.00 0.00 C ATOM 105 CG TYR A 11 -3.430 -14.572 -0.240 1.00 0.00 C ATOM 106 CD1 TYR A 11 -3.418 -15.315 0.934 1.00 0.00 C ATOM 107 CD2 TYR A 11 -4.637 -14.427 -0.911 1.00 0.00 C ATOM 108 CE1 TYR A 11 -4.573 -15.894 1.424 1.00 0.00 C ATOM 109 CE2 TYR A 11 -5.797 -15.001 -0.428 1.00 0.00 C ATOM 110 CZ TYR A 11 -5.759 -15.734 0.740 1.00 0.00 C ATOM 111 OH TYR A 11 -6.912 -16.310 1.223 1.00 0.00 O ATOM 0 HA TYR A 11 -0.946 -12.180 -0.571 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.301 -13.700 -1.826 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.352 -14.666 -0.714 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.491 -15.442 1.473 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.669 -13.855 -1.827 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -4.547 -16.469 2.338 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.728 -14.877 -0.961 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.658 -16.100 0.624 1.00 0.00 H new ATOM 121 N TRP A 12 -2.947 -10.719 -0.817 1.00 0.00 N ATOM 122 CA TRP A 12 -4.022 -9.733 -0.840 1.00 0.00 C ATOM 123 C TRP A 12 -4.886 -9.899 -2.085 1.00 0.00 C ATOM 124 O TRP A 12 -4.374 -9.968 -3.203 1.00 0.00 O ATOM 125 CB TRP A 12 -3.445 -8.318 -0.789 1.00 0.00 C ATOM 126 CG TRP A 12 -2.378 -8.074 -1.813 1.00 0.00 C ATOM 127 CD1 TRP A 12 -1.108 -8.577 -1.809 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.488 -7.266 -2.989 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.422 -8.130 -2.913 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.247 -7.324 -3.653 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.515 -6.499 -3.547 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -1.007 -6.645 -4.844 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.275 -5.825 -4.730 1.00 0.00 C ATOM 134 CH2 TRP A 12 -2.030 -5.902 -5.368 1.00 0.00 C ATOM 0 H TRP A 12 -2.227 -10.575 -1.525 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.648 -9.894 0.038 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -4.251 -7.599 -0.936 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -3.034 -8.137 0.204 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.703 -9.230 -1.050 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.544 -8.361 -3.144 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.478 -6.434 -3.063 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.048 -6.702 -5.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.061 -5.229 -5.170 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.874 -5.364 -6.292 1.00 0.00 H new ATOM 145 N ASP A 13 -6.198 -9.961 -1.886 1.00 0.00 N ATOM 146 CA ASP A 13 -7.133 -10.116 -2.994 1.00 0.00 C ATOM 147 C ASP A 13 -7.399 -8.776 -3.673 1.00 0.00 C ATOM 148 O ASP A 13 -7.973 -7.867 -3.074 1.00 0.00 O ATOM 149 CB ASP A 13 -8.448 -10.720 -2.499 1.00 0.00 C ATOM 150 CG ASP A 13 -8.283 -12.148 -2.014 1.00 0.00 C ATOM 151 OD1 ASP A 13 -7.348 -12.829 -2.485 1.00 0.00 O ATOM 152 OD2 ASP A 13 -9.089 -12.583 -1.166 1.00 0.00 O ATOM 0 H ASP A 13 -6.638 -9.906 -0.967 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.684 -10.790 -3.724 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.844 -10.108 -1.689 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.182 -10.695 -3.305 1.00 0.00 H new ATOM 157 N CYS A 14 -6.976 -8.661 -4.928 1.00 0.00 N ATOM 158 CA CYS A 14 -7.166 -7.432 -5.689 1.00 0.00 C ATOM 159 C CYS A 14 -8.643 -7.054 -5.753 1.00 0.00 C ATOM 160 O CYS A 14 -9.516 -7.873 -5.465 1.00 0.00 O ATOM 161 CB CYS A 14 -6.608 -7.593 -7.104 1.00 0.00 C ATOM 162 SG CYS A 14 -6.613 -6.057 -8.085 1.00 0.00 S ATOM 0 H CYS A 14 -6.500 -9.404 -5.439 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.626 -6.633 -5.181 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.586 -7.967 -7.040 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.192 -8.349 -7.629 1.00 0.00 H new ATOM 0 HG CYS A 14 -6.627 -6.351 -9.351 1.00 0.00 H new ATOM 167 N SER A 15 -8.914 -5.810 -6.132 1.00 0.00 N ATOM 168 CA SER A 15 -10.285 -5.322 -6.230 1.00 0.00 C ATOM 169 C SER A 15 -10.641 -4.990 -7.676 1.00 0.00 C ATOM 170 O SER A 15 -11.786 -5.152 -8.098 1.00 0.00 O ATOM 171 CB SER A 15 -10.473 -4.085 -5.350 1.00 0.00 C ATOM 172 OG SER A 15 -9.585 -3.048 -5.731 1.00 0.00 O ATOM 0 H SER A 15 -8.203 -5.121 -6.376 1.00 0.00 H new ATOM 0 HA SER A 15 -10.951 -6.111 -5.882 1.00 0.00 H new ATOM 0 HB2 SER A 15 -11.502 -3.733 -5.427 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.303 -4.348 -4.306 1.00 0.00 H new ATOM 0 HG SER A 15 -9.726 -2.268 -5.155 1.00 0.00 H new ATOM 178 N VAL A 16 -9.651 -4.524 -8.431 1.00 0.00 N ATOM 179 CA VAL A 16 -9.858 -4.170 -9.830 1.00 0.00 C ATOM 180 C VAL A 16 -10.209 -5.399 -10.662 1.00 0.00 C ATOM 181 O VAL A 16 -11.246 -5.437 -11.325 1.00 0.00 O ATOM 182 CB VAL A 16 -8.609 -3.498 -10.429 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.797 -3.253 -11.919 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.302 -2.198 -9.701 1.00 0.00 C ATOM 0 H VAL A 16 -8.698 -4.383 -8.097 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.690 -3.466 -9.859 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.760 -4.169 -10.300 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.904 -2.777 -12.325 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.964 -4.203 -12.426 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.657 -2.602 -12.075 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.416 -1.737 -10.138 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.149 -1.519 -9.796 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.120 -2.406 -8.646 1.00 0.00 H new ATOM 194 N CYS A 17 -9.339 -6.402 -10.621 1.00 0.00 N ATOM 195 CA CYS A 17 -9.556 -7.634 -11.370 1.00 0.00 C ATOM 196 C CYS A 17 -9.947 -8.777 -10.438 1.00 0.00 C ATOM 197 O CYS A 17 -10.197 -9.898 -10.881 1.00 0.00 O ATOM 198 CB CYS A 17 -8.296 -8.008 -12.153 1.00 0.00 C ATOM 199 SG CYS A 17 -6.859 -8.401 -11.105 1.00 0.00 S ATOM 0 H CYS A 17 -8.476 -6.386 -10.077 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.374 -7.464 -12.070 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.516 -8.867 -12.786 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.034 -7.183 -12.815 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.065 -7.373 -11.055 1.00 0.00 H new ATOM 204 N THR A 18 -9.997 -8.484 -9.142 1.00 0.00 N ATOM 205 CA THR A 18 -10.356 -9.486 -8.146 1.00 0.00 C ATOM 206 C THR A 18 -9.456 -10.712 -8.250 1.00 0.00 C ATOM 207 O THR A 18 -9.884 -11.834 -7.978 1.00 0.00 O ATOM 208 CB THR A 18 -11.824 -9.927 -8.297 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.966 -10.776 -9.441 1.00 0.00 O ATOM 210 CG2 THR A 18 -12.740 -8.721 -8.437 1.00 0.00 C ATOM 0 H THR A 18 -9.793 -7.561 -8.758 1.00 0.00 H new ATOM 0 HA THR A 18 -10.222 -9.022 -7.169 1.00 0.00 H new ATOM 0 HB THR A 18 -12.109 -10.477 -7.400 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.184 -10.674 -10.023 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.771 -9.058 -8.542 1.00 0.00 H new ATOM 0 HG22 THR A 18 -12.652 -8.093 -7.551 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.454 -8.147 -9.318 1.00 0.00 H new ATOM 218 N PHE A 19 -8.206 -10.491 -8.643 1.00 0.00 N ATOM 219 CA PHE A 19 -7.245 -11.578 -8.783 1.00 0.00 C ATOM 220 C PHE A 19 -6.481 -11.800 -7.480 1.00 0.00 C ATOM 221 O PHE A 19 -6.432 -10.921 -6.620 1.00 0.00 O ATOM 222 CB PHE A 19 -6.263 -11.277 -9.918 1.00 0.00 C ATOM 223 CG PHE A 19 -5.177 -12.305 -10.059 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.487 -13.626 -10.340 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.846 -11.950 -9.912 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.489 -14.573 -10.469 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.844 -12.893 -10.041 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.166 -14.206 -10.321 1.00 0.00 C ATOM 0 H PHE A 19 -7.835 -9.568 -8.870 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.796 -12.488 -9.021 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.814 -11.211 -10.856 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.809 -10.301 -9.746 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.520 -13.919 -10.459 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.588 -10.924 -9.694 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.744 -15.600 -10.686 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.810 -12.603 -9.923 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.385 -14.945 -10.424 1.00 0.00 H new ATOM 238 N ARG A 20 -5.887 -12.981 -7.343 1.00 0.00 N ATOM 239 CA ARG A 20 -5.127 -13.319 -6.146 1.00 0.00 C ATOM 240 C ARG A 20 -3.663 -12.917 -6.299 1.00 0.00 C ATOM 241 O ARG A 20 -2.975 -13.377 -7.209 1.00 0.00 O ATOM 242 CB ARG A 20 -5.228 -14.819 -5.859 1.00 0.00 C ATOM 243 CG ARG A 20 -4.381 -15.272 -4.682 1.00 0.00 C ATOM 244 CD ARG A 20 -4.427 -16.782 -4.510 1.00 0.00 C ATOM 245 NE ARG A 20 -5.758 -17.250 -4.135 1.00 0.00 N ATOM 246 CZ ARG A 20 -6.706 -17.555 -5.015 1.00 0.00 C ATOM 247 NH1 ARG A 20 -6.469 -17.442 -6.314 1.00 0.00 N ATOM 248 NH2 ARG A 20 -7.893 -17.974 -4.595 1.00 0.00 N ATOM 0 H ARG A 20 -5.917 -13.719 -8.046 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.552 -12.766 -5.308 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.270 -15.074 -5.665 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.925 -15.372 -6.748 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.349 -14.953 -4.831 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.735 -14.790 -3.771 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.123 -17.262 -5.440 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.709 -17.082 -3.747 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.972 -17.348 -3.143 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.558 -17.120 -6.640 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.198 -17.677 -6.988 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.078 -18.062 -3.596 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.620 -18.208 -5.271 1.00 0.00 H new ATOM 262 N ASN A 21 -3.195 -12.055 -5.402 1.00 0.00 N ATOM 263 CA ASN A 21 -1.813 -11.590 -5.439 1.00 0.00 C ATOM 264 C ASN A 21 -1.090 -11.932 -4.139 1.00 0.00 C ATOM 265 O ASN A 21 -1.699 -11.974 -3.070 1.00 0.00 O ATOM 266 CB ASN A 21 -1.767 -10.080 -5.679 1.00 0.00 C ATOM 267 CG ASN A 21 -2.437 -9.681 -6.980 1.00 0.00 C ATOM 268 OD1 ASN A 21 -1.806 -9.668 -8.037 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.721 -9.352 -6.907 1.00 0.00 N ATOM 0 H ASN A 21 -3.752 -11.665 -4.642 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.307 -12.097 -6.261 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.255 -9.568 -4.850 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.729 -9.748 -5.691 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.225 -9.074 -7.749 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.204 -9.377 -6.009 1.00 0.00 H new ATOM 276 N SER A 22 0.213 -12.175 -4.240 1.00 0.00 N ATOM 277 CA SER A 22 1.020 -12.516 -3.074 1.00 0.00 C ATOM 278 C SER A 22 1.545 -11.257 -2.390 1.00 0.00 C ATOM 279 O SER A 22 1.691 -10.210 -3.019 1.00 0.00 O ATOM 280 CB SER A 22 2.189 -13.415 -3.481 1.00 0.00 C ATOM 281 OG SER A 22 2.555 -14.285 -2.425 1.00 0.00 O ATOM 0 H SER A 22 0.732 -12.142 -5.117 1.00 0.00 H new ATOM 0 HA SER A 22 0.386 -13.054 -2.369 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.914 -13.999 -4.359 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.044 -12.800 -3.763 1.00 0.00 H new ATOM 0 HG SER A 22 3.303 -14.850 -2.711 1.00 0.00 H new ATOM 287 N ALA A 23 1.828 -11.369 -1.096 1.00 0.00 N ATOM 288 CA ALA A 23 2.339 -10.242 -0.326 1.00 0.00 C ATOM 289 C ALA A 23 3.637 -9.711 -0.925 1.00 0.00 C ATOM 290 O ALA A 23 3.784 -8.509 -1.142 1.00 0.00 O ATOM 291 CB ALA A 23 2.553 -10.648 1.125 1.00 0.00 C ATOM 0 H ALA A 23 1.712 -12.229 -0.559 1.00 0.00 H new ATOM 0 HA ALA A 23 1.599 -9.443 -0.363 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.935 -9.797 1.688 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.606 -10.973 1.555 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.272 -11.466 1.172 1.00 0.00 H new ATOM 297 N GLU A 24 4.575 -10.615 -1.189 1.00 0.00 N ATOM 298 CA GLU A 24 5.861 -10.235 -1.762 1.00 0.00 C ATOM 299 C GLU A 24 5.671 -9.308 -2.959 1.00 0.00 C ATOM 300 O GLU A 24 6.436 -8.364 -3.154 1.00 0.00 O ATOM 301 CB GLU A 24 6.643 -11.480 -2.187 1.00 0.00 C ATOM 302 CG GLU A 24 7.457 -12.100 -1.064 1.00 0.00 C ATOM 303 CD GLU A 24 8.788 -11.404 -0.856 1.00 0.00 C ATOM 304 OE1 GLU A 24 8.823 -10.157 -0.919 1.00 0.00 O ATOM 305 OE2 GLU A 24 9.795 -12.107 -0.630 1.00 0.00 O ATOM 0 H GLU A 24 4.469 -11.615 -1.016 1.00 0.00 H new ATOM 0 HA GLU A 24 6.427 -9.702 -0.998 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.945 -12.223 -2.572 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.312 -11.217 -3.006 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.882 -12.061 -0.139 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.632 -13.153 -1.286 1.00 0.00 H new ATOM 312 N ALA A 25 4.645 -9.584 -3.758 1.00 0.00 N ATOM 313 CA ALA A 25 4.353 -8.775 -4.934 1.00 0.00 C ATOM 314 C ALA A 25 3.953 -7.357 -4.540 1.00 0.00 C ATOM 315 O ALA A 25 2.940 -7.151 -3.871 1.00 0.00 O ATOM 316 CB ALA A 25 3.254 -9.425 -5.762 1.00 0.00 C ATOM 0 H ALA A 25 4.002 -10.362 -3.612 1.00 0.00 H new ATOM 0 HA ALA A 25 5.259 -8.714 -5.537 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.046 -8.810 -6.637 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.578 -10.415 -6.083 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.350 -9.516 -5.160 1.00 0.00 H new ATOM 322 N PHE A 26 4.755 -6.383 -4.957 1.00 0.00 N ATOM 323 CA PHE A 26 4.485 -4.985 -4.645 1.00 0.00 C ATOM 324 C PHE A 26 3.109 -4.569 -5.158 1.00 0.00 C ATOM 325 O PHE A 26 2.337 -3.924 -4.448 1.00 0.00 O ATOM 326 CB PHE A 26 5.563 -4.087 -5.256 1.00 0.00 C ATOM 327 CG PHE A 26 5.977 -4.503 -6.639 1.00 0.00 C ATOM 328 CD1 PHE A 26 6.925 -5.497 -6.822 1.00 0.00 C ATOM 329 CD2 PHE A 26 5.418 -3.902 -7.755 1.00 0.00 C ATOM 330 CE1 PHE A 26 7.308 -5.882 -8.093 1.00 0.00 C ATOM 331 CE2 PHE A 26 5.797 -4.282 -9.028 1.00 0.00 C ATOM 332 CZ PHE A 26 6.742 -5.275 -9.198 1.00 0.00 C ATOM 0 H PHE A 26 5.597 -6.536 -5.512 1.00 0.00 H new ATOM 0 HA PHE A 26 4.499 -4.871 -3.561 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.195 -3.062 -5.289 1.00 0.00 H new ATOM 0 HB3 PHE A 26 6.439 -4.091 -4.607 1.00 0.00 H new ATOM 0 HD1 PHE A 26 7.369 -5.976 -5.962 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.677 -3.127 -7.628 1.00 0.00 H new ATOM 0 HE1 PHE A 26 8.049 -6.657 -8.223 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.355 -3.803 -9.889 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.038 -5.576 -10.192 1.00 0.00 H new ATOM 342 N LYS A 27 2.810 -4.942 -6.398 1.00 0.00 N ATOM 343 CA LYS A 27 1.528 -4.609 -7.009 1.00 0.00 C ATOM 344 C LYS A 27 0.879 -5.847 -7.619 1.00 0.00 C ATOM 345 O LYS A 27 1.467 -6.929 -7.628 1.00 0.00 O ATOM 346 CB LYS A 27 1.715 -3.536 -8.083 1.00 0.00 C ATOM 347 CG LYS A 27 2.326 -2.249 -7.557 1.00 0.00 C ATOM 348 CD LYS A 27 3.084 -1.507 -8.645 1.00 0.00 C ATOM 349 CE LYS A 27 2.141 -0.737 -9.556 1.00 0.00 C ATOM 350 NZ LYS A 27 1.410 -1.640 -10.488 1.00 0.00 N ATOM 0 H LYS A 27 3.438 -5.475 -7.000 1.00 0.00 H new ATOM 0 HA LYS A 27 0.871 -4.223 -6.229 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.351 -3.933 -8.875 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.748 -3.312 -8.533 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.540 -1.608 -7.158 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.001 -2.476 -6.732 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.795 -0.818 -8.189 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.663 -2.217 -9.236 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.424 -0.182 -8.951 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.708 -0.004 -10.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.318 -1.180 -11.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.937 -2.530 -10.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.464 -1.841 -10.106 1.00 0.00 H new ATOM 364 N CYS A 28 -0.337 -5.682 -8.130 1.00 0.00 N ATOM 365 CA CYS A 28 -1.066 -6.785 -8.744 1.00 0.00 C ATOM 366 C CYS A 28 -0.285 -7.364 -9.921 1.00 0.00 C ATOM 367 O CYS A 28 0.616 -6.722 -10.458 1.00 0.00 O ATOM 368 CB CYS A 28 -2.443 -6.314 -9.214 1.00 0.00 C ATOM 369 SG CYS A 28 -3.570 -7.666 -9.687 1.00 0.00 S ATOM 0 H CYS A 28 -0.838 -4.794 -8.131 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.193 -7.566 -7.995 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.907 -5.730 -8.419 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.316 -5.647 -10.066 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.768 -7.403 -9.257 1.00 0.00 H new ATOM 374 N MET A 29 -0.640 -8.583 -10.315 1.00 0.00 N ATOM 375 CA MET A 29 0.026 -9.249 -11.429 1.00 0.00 C ATOM 376 C MET A 29 -0.924 -9.414 -12.610 1.00 0.00 C ATOM 377 O MET A 29 -0.504 -9.382 -13.766 1.00 0.00 O ATOM 378 CB MET A 29 0.556 -10.615 -10.991 1.00 0.00 C ATOM 379 CG MET A 29 1.713 -11.119 -11.839 1.00 0.00 C ATOM 380 SD MET A 29 1.184 -11.685 -13.468 1.00 0.00 S ATOM 381 CE MET A 29 2.078 -10.550 -14.527 1.00 0.00 C ATOM 0 H MET A 29 -1.384 -9.129 -9.880 1.00 0.00 H new ATOM 0 HA MET A 29 0.864 -8.626 -11.744 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.878 -10.554 -9.951 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.256 -11.341 -11.031 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.447 -10.322 -11.956 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.211 -11.937 -11.318 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.629 -10.549 -15.520 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.031 -9.546 -14.106 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.119 -10.864 -14.600 1.00 0.00 H new ATOM 391 N MET A 30 -2.207 -9.591 -12.312 1.00 0.00 N ATOM 392 CA MET A 30 -3.217 -9.760 -13.350 1.00 0.00 C ATOM 393 C MET A 30 -3.467 -8.447 -14.085 1.00 0.00 C ATOM 394 O MET A 30 -3.191 -8.330 -15.279 1.00 0.00 O ATOM 395 CB MET A 30 -4.523 -10.275 -12.742 1.00 0.00 C ATOM 396 CG MET A 30 -5.762 -9.843 -13.510 1.00 0.00 C ATOM 397 SD MET A 30 -5.795 -10.487 -15.194 1.00 0.00 S ATOM 398 CE MET A 30 -7.558 -10.666 -15.453 1.00 0.00 C ATOM 0 H MET A 30 -2.572 -9.621 -11.360 1.00 0.00 H new ATOM 0 HA MET A 30 -2.846 -10.492 -14.067 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.491 -11.364 -12.702 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.601 -9.921 -11.714 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.651 -10.182 -12.978 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.805 -8.754 -13.541 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.741 -11.056 -16.454 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.966 -11.356 -14.714 1.00 0.00 H new ATOM 0 HE3 MET A 30 -8.042 -9.695 -15.348 1.00 0.00 H new ATOM 408 N CYS A 31 -3.991 -7.462 -13.364 1.00 0.00 N ATOM 409 CA CYS A 31 -4.279 -6.157 -13.947 1.00 0.00 C ATOM 410 C CYS A 31 -3.093 -5.211 -13.777 1.00 0.00 C ATOM 411 O CYS A 31 -2.973 -4.215 -14.490 1.00 0.00 O ATOM 412 CB CYS A 31 -5.526 -5.550 -13.301 1.00 0.00 C ATOM 413 SG CYS A 31 -5.297 -5.056 -11.562 1.00 0.00 S ATOM 0 H CYS A 31 -4.225 -7.543 -12.374 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.461 -6.296 -15.013 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.833 -4.678 -13.878 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.340 -6.273 -13.358 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.644 -5.985 -10.929 1.00 0.00 H new ATOM 418 N ASP A 32 -2.220 -5.531 -12.828 1.00 0.00 N ATOM 419 CA ASP A 32 -1.043 -4.712 -12.564 1.00 0.00 C ATOM 420 C ASP A 32 -1.442 -3.360 -11.980 1.00 0.00 C ATOM 421 O ASP A 32 -0.794 -2.345 -12.239 1.00 0.00 O ATOM 422 CB ASP A 32 -0.238 -4.509 -13.848 1.00 0.00 C ATOM 423 CG ASP A 32 -0.164 -5.768 -14.690 1.00 0.00 C ATOM 424 OD1 ASP A 32 0.072 -6.853 -14.116 1.00 0.00 O ATOM 425 OD2 ASP A 32 -0.342 -5.670 -15.921 1.00 0.00 O ATOM 0 H ASP A 32 -2.305 -6.352 -12.229 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.423 -5.234 -11.835 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.690 -3.709 -14.434 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.771 -4.186 -13.593 1.00 0.00 H new ATOM 430 N VAL A 33 -2.512 -3.353 -11.193 1.00 0.00 N ATOM 431 CA VAL A 33 -2.998 -2.126 -10.572 1.00 0.00 C ATOM 432 C VAL A 33 -2.344 -1.902 -9.213 1.00 0.00 C ATOM 433 O VAL A 33 -2.329 -2.794 -8.366 1.00 0.00 O ATOM 434 CB VAL A 33 -4.528 -2.154 -10.395 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.918 -3.099 -9.270 1.00 0.00 C ATOM 436 CG2 VAL A 33 -5.059 -0.752 -10.134 1.00 0.00 C ATOM 0 H VAL A 33 -3.060 -4.184 -10.970 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.732 -1.306 -11.240 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.977 -2.522 -11.318 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.002 -3.106 -9.160 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.571 -4.106 -9.504 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.461 -2.764 -8.339 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.141 -0.790 -10.011 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.605 -0.354 -9.227 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.812 -0.107 -10.977 1.00 0.00 H new ATOM 446 N ARG A 34 -1.805 -0.703 -9.013 1.00 0.00 N ATOM 447 CA ARG A 34 -1.149 -0.361 -7.757 1.00 0.00 C ATOM 448 C ARG A 34 -2.091 -0.574 -6.576 1.00 0.00 C ATOM 449 O ARG A 34 -3.284 -0.279 -6.658 1.00 0.00 O ATOM 450 CB ARG A 34 -0.670 1.091 -7.786 1.00 0.00 C ATOM 451 CG ARG A 34 0.566 1.342 -6.938 1.00 0.00 C ATOM 452 CD ARG A 34 0.197 1.765 -5.525 1.00 0.00 C ATOM 453 NE ARG A 34 1.337 2.325 -4.805 1.00 0.00 N ATOM 454 CZ ARG A 34 1.891 3.495 -5.102 1.00 0.00 C ATOM 455 NH1 ARG A 34 1.411 4.225 -6.100 1.00 0.00 N ATOM 456 NH2 ARG A 34 2.927 3.938 -4.401 1.00 0.00 N ATOM 0 H ARG A 34 -1.810 0.047 -9.704 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.288 -1.018 -7.635 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.456 1.374 -8.817 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.476 1.738 -7.439 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.173 0.437 -6.901 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.176 2.116 -7.403 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.604 2.503 -5.565 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.189 0.905 -4.979 1.00 0.00 H new ATOM 0 HE ARG A 34 1.729 1.788 -4.032 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.615 3.888 -6.641 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.838 5.123 -6.326 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.299 3.380 -3.633 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.351 4.837 -4.631 1.00 0.00 H new