USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 240 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -1.15 K(o=-1.1,f=-0.6) USER MOD Single : A 6 LYS NZ :NH3+ 171:sc= -0.017 (180deg=-0.114) USER MOD Single : A 8 MET CE :methyl -179:sc= 0 (180deg=-0.00265) USER MOD Single : A 9 GLN : amide:sc= 0.316 K(o=0.32,f=-7!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 164:sc= -0.381 (180deg=-0.841) USER MOD Single : A 28 LYS NZ :NH3+ 161:sc= 1.91 (180deg=1.7) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N TYR A 3 -0.092 -4.684 -1.871 1.00 0.00 N ATOM 25 CA TYR A 3 -1.445 -4.157 -2.044 1.00 0.00 C ATOM 26 C TYR A 3 -1.969 -3.218 -0.954 1.00 0.00 C ATOM 27 O TYR A 3 -1.652 -3.400 0.225 1.00 0.00 O ATOM 28 CB TYR A 3 -2.445 -5.244 -2.492 1.00 0.00 C ATOM 29 CG TYR A 3 -2.242 -6.644 -1.920 1.00 0.00 C ATOM 30 CD1 TYR A 3 -2.234 -7.759 -2.785 1.00 0.00 C ATOM 31 CD2 TYR A 3 -2.060 -6.844 -0.535 1.00 0.00 C ATOM 32 CE1 TYR A 3 -2.040 -9.060 -2.277 1.00 0.00 C ATOM 33 CE2 TYR A 3 -1.850 -8.142 -0.026 1.00 0.00 C ATOM 34 CZ TYR A 3 -1.837 -9.256 -0.894 1.00 0.00 C ATOM 35 OH TYR A 3 -1.607 -10.504 -0.399 1.00 0.00 O ATOM 0 HA TYR A 3 -1.345 -3.461 -2.877 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.449 -4.912 -2.228 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.408 -5.313 -3.579 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.378 -7.615 -3.846 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -2.082 -5.999 0.138 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -2.047 -9.907 -2.947 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -1.698 -8.285 1.034 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.488 -10.454 0.572 1.00 0.00 H new ATOM 45 N CYS A 4 -2.832 -2.274 -1.343 1.00 0.00 N ATOM 46 CA CYS A 4 -3.593 -1.435 -0.416 1.00 0.00 C ATOM 47 C CYS A 4 -5.095 -1.751 -0.481 1.00 0.00 C ATOM 48 O CYS A 4 -5.649 -2.305 0.467 1.00 0.00 O ATOM 49 CB CYS A 4 -3.300 0.057 -0.620 1.00 0.00 C ATOM 50 SG CYS A 4 -1.606 0.588 -0.966 1.00 0.00 S ATOM 0 H CYS A 4 -3.023 -2.070 -2.324 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.260 -1.677 0.593 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.926 0.404 -1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.631 0.581 0.277 1.00 0.00 H new ATOM 55 N GLN A 5 -5.765 -1.487 -1.611 1.00 0.00 N ATOM 56 CA GLN A 5 -7.205 -1.758 -1.758 1.00 0.00 C ATOM 57 C GLN A 5 -7.524 -3.252 -1.563 1.00 0.00 C ATOM 58 O GLN A 5 -8.458 -3.605 -0.843 1.00 0.00 O ATOM 59 CB GLN A 5 -7.722 -1.160 -3.090 1.00 0.00 C ATOM 60 CG GLN A 5 -8.346 -2.136 -4.106 1.00 0.00 C ATOM 61 CD GLN A 5 -7.379 -3.077 -4.835 1.00 0.00 C ATOM 62 OE1 GLN A 5 -7.808 -4.006 -5.504 1.00 0.00 O ATOM 63 NE2 GLN A 5 -6.082 -2.877 -4.798 1.00 0.00 N ATOM 0 H GLN A 5 -5.332 -1.084 -2.442 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.754 -1.255 -0.962 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.465 -0.399 -2.852 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.890 -0.652 -3.577 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.086 -2.744 -3.585 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.883 -1.553 -4.854 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.700 -2.108 -4.247 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.456 -3.490 -5.320 1.00 0.00 H new ATOM 72 N LYS A 6 -6.665 -4.142 -2.080 1.00 0.00 N ATOM 73 CA LYS A 6 -6.802 -5.601 -1.948 1.00 0.00 C ATOM 74 C LYS A 6 -6.574 -6.140 -0.532 1.00 0.00 C ATOM 75 O LYS A 6 -6.889 -7.300 -0.281 1.00 0.00 O ATOM 76 CB LYS A 6 -5.938 -6.311 -3.011 1.00 0.00 C ATOM 77 CG LYS A 6 -6.859 -7.131 -3.919 1.00 0.00 C ATOM 78 CD LYS A 6 -6.174 -7.644 -5.190 1.00 0.00 C ATOM 79 CE LYS A 6 -7.084 -8.629 -5.938 1.00 0.00 C ATOM 80 NZ LYS A 6 -8.434 -8.071 -6.207 1.00 0.00 N1+ ATOM 0 H LYS A 6 -5.840 -3.864 -2.612 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.849 -5.836 -2.138 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.382 -5.579 -3.597 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.204 -6.959 -2.531 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.246 -7.981 -3.357 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.716 -6.519 -4.201 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.927 -6.805 -5.840 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.235 -8.134 -4.931 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.615 -8.905 -6.882 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.183 -9.543 -5.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.954 -8.710 -6.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.954 -7.974 -5.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.341 -7.138 -6.656 1.00 0.00 H new ATOM 94 N TRP A 7 -6.222 -5.271 0.419 1.00 0.00 N ATOM 95 CA TRP A 7 -6.145 -5.594 1.845 1.00 0.00 C ATOM 96 C TRP A 7 -6.951 -4.595 2.691 1.00 0.00 C ATOM 97 O TRP A 7 -6.731 -4.495 3.894 1.00 0.00 O ATOM 98 CB TRP A 7 -4.668 -5.713 2.257 1.00 0.00 C ATOM 99 CG TRP A 7 -4.447 -6.759 3.304 1.00 0.00 C ATOM 100 CD1 TRP A 7 -4.369 -6.576 4.643 1.00 0.00 C ATOM 101 CD2 TRP A 7 -4.612 -8.194 3.117 1.00 0.00 C ATOM 102 NE1 TRP A 7 -4.364 -7.804 5.280 1.00 0.00 N ATOM 103 CE2 TRP A 7 -4.556 -8.834 4.387 1.00 0.00 C ATOM 104 CE3 TRP A 7 -4.837 -9.013 1.991 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -4.685 -10.224 4.526 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -4.994 -10.403 2.123 1.00 0.00 C ATOM 107 CH2 TRP A 7 -4.900 -11.014 3.385 1.00 0.00 C ATOM 0 H TRP A 7 -5.977 -4.302 0.214 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.612 -6.560 2.035 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.067 -5.950 1.379 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.320 -4.750 2.631 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -4.318 -5.618 5.138 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.235 -7.930 6.284 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.890 -8.564 1.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -4.620 -10.682 5.502 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.188 -11.006 1.248 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -4.993 -12.086 3.477 1.00 0.00 H new ATOM 118 N MET A 8 -7.901 -3.866 2.084 1.00 0.00 N ATOM 119 CA MET A 8 -8.829 -2.948 2.762 1.00 0.00 C ATOM 120 C MET A 8 -8.115 -1.956 3.700 1.00 0.00 C ATOM 121 O MET A 8 -8.280 -1.978 4.922 1.00 0.00 O ATOM 122 CB MET A 8 -9.982 -3.742 3.404 1.00 0.00 C ATOM 123 CG MET A 8 -10.934 -4.267 2.318 1.00 0.00 C ATOM 124 SD MET A 8 -12.499 -4.941 2.934 1.00 0.00 S ATOM 125 CE MET A 8 -11.879 -6.452 3.722 1.00 0.00 C ATOM 0 H MET A 8 -8.049 -3.901 1.075 1.00 0.00 H new ATOM 0 HA MET A 8 -9.285 -2.295 2.018 1.00 0.00 H new ATOM 0 HB2 MET A 8 -9.582 -4.576 3.981 1.00 0.00 H new ATOM 0 HB3 MET A 8 -10.528 -3.105 4.100 1.00 0.00 H new ATOM 0 HG2 MET A 8 -11.153 -3.455 1.624 1.00 0.00 H new ATOM 0 HG3 MET A 8 -10.420 -5.042 1.749 1.00 0.00 H new ATOM 0 HE1 MET A 8 -12.714 -7.011 4.145 1.00 0.00 H new ATOM 0 HE2 MET A 8 -11.370 -7.067 2.980 1.00 0.00 H new ATOM 0 HE3 MET A 8 -11.180 -6.188 4.515 1.00 0.00 H new ATOM 135 N GLN A 9 -7.251 -1.140 3.089 1.00 0.00 N ATOM 136 CA GLN A 9 -6.245 -0.231 3.669 1.00 0.00 C ATOM 137 C GLN A 9 -6.698 0.865 4.669 1.00 0.00 C ATOM 138 O GLN A 9 -6.049 1.906 4.733 1.00 0.00 O ATOM 139 CB GLN A 9 -5.384 0.360 2.523 1.00 0.00 C ATOM 140 CG GLN A 9 -6.157 1.042 1.372 1.00 0.00 C ATOM 141 CD GLN A 9 -7.247 2.000 1.825 1.00 0.00 C ATOM 142 OE1 GLN A 9 -8.334 1.571 2.169 1.00 0.00 O ATOM 143 NE2 GLN A 9 -6.958 3.262 2.027 1.00 0.00 N ATOM 0 H GLN A 9 -7.233 -1.091 2.070 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.672 -0.875 4.336 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.695 1.088 2.952 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.778 -0.442 2.101 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.448 1.587 0.748 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -6.606 0.271 0.746 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.050 3.629 1.742 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.641 3.877 2.469 1.00 0.00 H new ATOM 152 N THR A 10 -7.689 0.631 5.534 1.00 0.00 N ATOM 153 CA THR A 10 -7.936 1.449 6.741 1.00 0.00 C ATOM 154 C THR A 10 -8.041 2.945 6.401 1.00 0.00 C ATOM 155 O THR A 10 -7.170 3.737 6.762 1.00 0.00 O ATOM 156 CB THR A 10 -6.872 1.143 7.819 1.00 0.00 C ATOM 157 OG1 THR A 10 -6.710 -0.258 7.970 1.00 0.00 O ATOM 158 CG2 THR A 10 -7.255 1.662 9.200 1.00 0.00 C ATOM 0 H THR A 10 -8.352 -0.136 5.422 1.00 0.00 H new ATOM 0 HA THR A 10 -8.905 1.176 7.159 1.00 0.00 H new ATOM 0 HB THR A 10 -5.964 1.637 7.473 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.032 -0.437 8.655 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.468 1.416 9.912 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.383 2.744 9.160 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.189 1.198 9.517 1.00 0.00 H new ATOM 166 N CYS A 11 -9.026 3.296 5.564 1.00 0.00 N ATOM 167 CA CYS A 11 -9.105 4.573 4.844 1.00 0.00 C ATOM 168 C CYS A 11 -9.529 5.765 5.723 1.00 0.00 C ATOM 169 O CYS A 11 -10.482 6.487 5.436 1.00 0.00 O ATOM 170 CB CYS A 11 -9.923 4.432 3.549 1.00 0.00 C ATOM 171 SG CYS A 11 -9.356 5.579 2.261 1.00 0.00 S ATOM 0 H CYS A 11 -9.814 2.680 5.363 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.087 4.827 4.548 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.848 3.408 3.182 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.976 4.618 3.763 1.00 0.00 H new ATOM 176 N ASP A 12 -8.782 5.985 6.799 1.00 0.00 N ATOM 177 CA ASP A 12 -8.696 7.256 7.505 1.00 0.00 C ATOM 178 C ASP A 12 -8.009 8.368 6.699 1.00 0.00 C ATOM 179 O ASP A 12 -7.264 8.073 5.760 1.00 0.00 O ATOM 180 CB ASP A 12 -8.009 7.018 8.851 1.00 0.00 C ATOM 181 CG ASP A 12 -8.892 6.251 9.834 1.00 0.00 C ATOM 182 OD1 ASP A 12 -10.105 6.563 9.922 1.00 0.00 O ATOM 183 OD2 ASP A 12 -8.373 5.386 10.573 1.00 0.00 O1- ATOM 0 H ASP A 12 -8.201 5.259 7.217 1.00 0.00 H new ATOM 0 HA ASP A 12 -9.710 7.624 7.662 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.085 6.463 8.690 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.733 7.977 9.289 1.00 0.00 H new ATOM 188 N SER A 13 -8.231 9.641 7.047 1.00 0.00 N ATOM 189 CA SER A 13 -7.779 10.787 6.229 1.00 0.00 C ATOM 190 C SER A 13 -6.265 10.819 5.955 1.00 0.00 C ATOM 191 O SER A 13 -5.856 11.168 4.849 1.00 0.00 O ATOM 192 CB SER A 13 -8.231 12.103 6.868 1.00 0.00 C ATOM 193 OG SER A 13 -7.893 13.227 6.077 1.00 0.00 O ATOM 0 H SER A 13 -8.725 9.911 7.897 1.00 0.00 H new ATOM 0 HA SER A 13 -8.250 10.658 5.255 1.00 0.00 H new ATOM 0 HB2 SER A 13 -9.310 12.079 7.019 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.773 12.203 7.852 1.00 0.00 H new ATOM 0 HG SER A 13 -8.201 14.044 6.521 1.00 0.00 H new ATOM 199 N GLU A 14 -5.412 10.391 6.892 1.00 0.00 N ATOM 200 CA GLU A 14 -3.956 10.331 6.671 1.00 0.00 C ATOM 201 C GLU A 14 -3.477 9.193 5.740 1.00 0.00 C ATOM 202 O GLU A 14 -2.324 9.224 5.299 1.00 0.00 O ATOM 203 CB GLU A 14 -3.203 10.288 8.016 1.00 0.00 C ATOM 204 CG GLU A 14 -3.457 9.035 8.875 1.00 0.00 C ATOM 205 CD GLU A 14 -2.509 8.967 10.084 1.00 0.00 C ATOM 206 OE1 GLU A 14 -1.275 9.107 9.892 1.00 0.00 O ATOM 207 OE2 GLU A 14 -2.968 8.771 11.235 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.704 10.078 7.818 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.715 11.250 6.137 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.134 10.361 7.817 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.480 11.168 8.596 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.490 9.037 9.223 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.329 8.143 8.262 1.00 0.00 H new ATOM 214 N ARG A 15 -4.302 8.170 5.459 1.00 0.00 N ATOM 215 CA ARG A 15 -3.893 6.952 4.729 1.00 0.00 C ATOM 216 C ARG A 15 -4.088 7.105 3.213 1.00 0.00 C ATOM 217 O ARG A 15 -5.161 7.496 2.751 1.00 0.00 O ATOM 218 CB ARG A 15 -4.648 5.721 5.294 1.00 0.00 C ATOM 219 CG ARG A 15 -3.721 4.563 5.725 1.00 0.00 C ATOM 220 CD ARG A 15 -3.266 3.786 4.469 1.00 0.00 C ATOM 221 NE ARG A 15 -2.239 2.818 4.897 1.00 0.00 N ATOM 222 CZ ARG A 15 -2.452 1.644 5.472 1.00 0.00 C ATOM 223 NH1 ARG A 15 -3.631 1.195 5.779 1.00 0.00 N ATOM 224 NH2 ARG A 15 -1.473 0.848 5.777 1.00 0.00 N1+ ATOM 0 H ARG A 15 -5.284 8.163 5.735 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.825 6.796 4.883 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.244 6.034 6.151 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.343 5.355 4.539 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.855 4.953 6.260 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.245 3.897 6.410 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.110 3.272 4.009 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.862 4.468 3.721 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.267 3.079 4.734 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.459 1.756 5.578 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.729 0.281 6.221 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.511 1.121 5.574 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.665 -0.051 6.219 1.00 0.00 H new ATOM 238 N LYS A 16 -3.099 6.649 2.434 1.00 0.00 N ATOM 239 CA LYS A 16 -3.186 6.472 0.969 1.00 0.00 C ATOM 240 C LYS A 16 -4.370 5.585 0.557 1.00 0.00 C ATOM 241 O LYS A 16 -4.624 4.565 1.198 1.00 0.00 O ATOM 242 CB LYS A 16 -1.888 5.829 0.442 1.00 0.00 C ATOM 243 CG LYS A 16 -0.624 6.700 0.508 1.00 0.00 C ATOM 244 CD LYS A 16 -0.646 7.873 -0.488 1.00 0.00 C ATOM 245 CE LYS A 16 0.774 8.332 -0.846 1.00 0.00 C ATOM 246 NZ LYS A 16 1.494 8.922 0.304 1.00 0.00 N1+ ATOM 0 H LYS A 16 -2.189 6.384 2.811 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.333 7.462 0.538 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.704 4.915 1.007 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.048 5.535 -0.595 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.512 7.092 1.519 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.249 6.078 0.309 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.172 7.573 -1.394 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.202 8.706 -0.058 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.341 7.482 -1.226 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.722 9.065 -1.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.446 9.214 0.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.971 9.751 0.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.571 8.217 1.064 1.00 0.00 H new ATOM 260 N CYS A 17 -4.938 5.826 -0.624 1.00 0.00 N ATOM 261 CA CYS A 17 -5.980 4.998 -1.246 1.00 0.00 C ATOM 262 C CYS A 17 -5.493 4.508 -2.617 1.00 0.00 C ATOM 263 O CYS A 17 -5.846 5.068 -3.653 1.00 0.00 O ATOM 264 CB CYS A 17 -7.293 5.790 -1.311 1.00 0.00 C ATOM 265 SG CYS A 17 -8.716 4.914 -2.031 1.00 0.00 S ATOM 0 H CYS A 17 -4.679 6.630 -1.196 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.180 4.109 -0.648 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.557 6.102 -0.300 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.119 6.697 -1.890 1.00 0.00 H new ATOM 270 N CYS A 18 -4.628 3.484 -2.624 1.00 0.00 N ATOM 271 CA CYS A 18 -3.770 3.092 -3.759 1.00 0.00 C ATOM 272 C CYS A 18 -4.492 2.471 -4.988 1.00 0.00 C ATOM 273 O CYS A 18 -3.929 1.637 -5.701 1.00 0.00 O ATOM 274 CB CYS A 18 -2.628 2.190 -3.259 1.00 0.00 C ATOM 275 SG CYS A 18 -1.944 2.494 -1.608 1.00 0.00 S ATOM 0 H CYS A 18 -4.499 2.882 -1.811 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.375 4.028 -4.154 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.983 1.160 -3.286 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.810 2.264 -3.975 1.00 0.00 H new ATOM 280 N GLU A 19 -5.754 2.830 -5.225 1.00 0.00 N ATOM 281 CA GLU A 19 -6.463 2.675 -6.502 1.00 0.00 C ATOM 282 C GLU A 19 -7.223 3.944 -6.946 1.00 0.00 C ATOM 283 O GLU A 19 -7.665 3.986 -8.092 1.00 0.00 O ATOM 284 CB GLU A 19 -7.439 1.479 -6.454 1.00 0.00 C ATOM 285 CG GLU A 19 -6.856 0.075 -6.657 1.00 0.00 C ATOM 286 CD GLU A 19 -6.475 -0.232 -8.108 1.00 0.00 C ATOM 287 OE1 GLU A 19 -5.856 0.633 -8.765 1.00 0.00 O ATOM 288 OE2 GLU A 19 -6.740 -1.367 -8.574 1.00 0.00 O1- ATOM 0 H GLU A 19 -6.337 3.255 -4.504 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.686 2.490 -7.244 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.943 1.496 -5.488 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.203 1.638 -7.215 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.973 -0.036 -6.028 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.583 -0.663 -6.318 1.00 0.00 H new ATOM 295 N GLY A 20 -7.410 4.960 -6.088 1.00 0.00 N ATOM 296 CA GLY A 20 -8.192 6.167 -6.398 1.00 0.00 C ATOM 297 C GLY A 20 -9.694 5.899 -6.562 1.00 0.00 C ATOM 298 O GLY A 20 -10.244 6.077 -7.650 1.00 0.00 O ATOM 0 H GLY A 20 -7.017 4.966 -5.147 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -8.046 6.898 -5.603 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.808 6.613 -7.316 1.00 0.00 H new ATOM 302 N MET A 21 -10.328 5.364 -5.513 1.00 0.00 N ATOM 303 CA MET A 21 -11.664 4.744 -5.557 1.00 0.00 C ATOM 304 C MET A 21 -12.583 5.291 -4.444 1.00 0.00 C ATOM 305 O MET A 21 -12.317 6.353 -3.880 1.00 0.00 O ATOM 306 CB MET A 21 -11.483 3.211 -5.478 1.00 0.00 C ATOM 307 CG MET A 21 -10.677 2.651 -6.655 1.00 0.00 C ATOM 308 SD MET A 21 -11.534 2.686 -8.246 1.00 0.00 S ATOM 309 CE MET A 21 -10.184 2.218 -9.367 1.00 0.00 C ATOM 0 H MET A 21 -9.916 5.348 -4.580 1.00 0.00 H new ATOM 0 HA MET A 21 -12.164 4.997 -6.492 1.00 0.00 H new ATOM 0 HB2 MET A 21 -10.981 2.956 -4.545 1.00 0.00 H new ATOM 0 HB3 MET A 21 -12.463 2.734 -5.454 1.00 0.00 H new ATOM 0 HG2 MET A 21 -9.750 3.218 -6.745 1.00 0.00 H new ATOM 0 HG3 MET A 21 -10.400 1.621 -6.430 1.00 0.00 H new ATOM 0 HE1 MET A 21 -10.598 1.919 -10.330 1.00 0.00 H new ATOM 0 HE2 MET A 21 -9.516 3.068 -9.507 1.00 0.00 H new ATOM 0 HE3 MET A 21 -9.626 1.386 -8.937 1.00 0.00 H new ATOM 319 N VAL A 22 -13.652 4.560 -4.102 1.00 0.00 N ATOM 320 CA VAL A 22 -14.324 4.673 -2.795 1.00 0.00 C ATOM 321 C VAL A 22 -13.299 4.669 -1.653 1.00 0.00 C ATOM 322 O VAL A 22 -12.372 3.868 -1.706 1.00 0.00 O ATOM 323 CB VAL A 22 -15.338 3.522 -2.570 1.00 0.00 C ATOM 324 CG1 VAL A 22 -16.238 3.764 -1.350 1.00 0.00 C ATOM 325 CG2 VAL A 22 -16.243 3.257 -3.780 1.00 0.00 C ATOM 0 H VAL A 22 -14.078 3.872 -4.723 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.865 5.619 -2.798 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.710 2.647 -2.403 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -16.930 2.929 -1.237 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -15.622 3.849 -0.455 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -16.802 4.686 -1.491 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -16.926 2.439 -3.551 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -16.816 4.155 -4.010 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -15.630 2.988 -4.640 1.00 0.00 H new ATOM 335 N CYS A 23 -13.518 5.473 -0.610 1.00 0.00 N ATOM 336 CA CYS A 23 -12.726 5.507 0.623 1.00 0.00 C ATOM 337 C CYS A 23 -13.682 5.657 1.816 1.00 0.00 C ATOM 338 O CYS A 23 -14.105 6.767 2.139 1.00 0.00 O ATOM 339 CB CYS A 23 -11.698 6.644 0.540 1.00 0.00 C ATOM 340 SG CYS A 23 -10.779 7.021 2.065 1.00 0.00 S ATOM 0 H CYS A 23 -14.284 6.147 -0.601 1.00 0.00 H new ATOM 0 HA CYS A 23 -12.166 4.581 0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.978 6.397 -0.240 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -12.215 7.549 0.221 1.00 0.00 H new ATOM 345 N ARG A 24 -14.143 4.528 2.369 1.00 0.00 N ATOM 346 CA ARG A 24 -15.049 4.445 3.531 1.00 0.00 C ATOM 347 C ARG A 24 -14.680 3.232 4.378 1.00 0.00 C ATOM 348 O ARG A 24 -14.899 2.110 3.939 1.00 0.00 O ATOM 349 CB ARG A 24 -16.534 4.394 3.102 1.00 0.00 C ATOM 350 CG ARG A 24 -17.171 5.782 2.909 1.00 0.00 C ATOM 351 CD ARG A 24 -17.150 6.157 1.415 1.00 0.00 C ATOM 352 NE ARG A 24 -17.390 7.597 1.410 1.00 0.00 N ATOM 353 CZ ARG A 24 -17.302 8.412 0.381 1.00 0.00 C ATOM 354 NH1 ARG A 24 -17.131 8.017 -0.847 1.00 0.00 N ATOM 355 NH2 ARG A 24 -17.397 9.686 0.602 1.00 0.00 N1+ ATOM 0 H ARG A 24 -13.887 3.609 2.008 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.927 5.349 4.127 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -16.615 3.834 2.170 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -17.101 3.845 3.854 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -18.196 5.777 3.279 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -16.626 6.527 3.489 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.193 5.910 0.955 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -17.919 5.622 0.858 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.655 8.017 2.301 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.057 7.022 -1.057 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -17.071 8.703 -1.600 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.536 10.030 1.552 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.333 10.344 -0.174 1.00 0.00 H new ATOM 369 N LEU A 25 -13.936 3.464 5.468 1.00 0.00 N ATOM 370 CA LEU A 25 -13.094 2.508 6.227 1.00 0.00 C ATOM 371 C LEU A 25 -12.032 1.751 5.398 1.00 0.00 C ATOM 372 O LEU A 25 -11.034 1.293 5.949 1.00 0.00 O ATOM 373 CB LEU A 25 -13.980 1.538 7.039 1.00 0.00 C ATOM 374 CG LEU A 25 -14.514 2.151 8.346 1.00 0.00 C ATOM 375 CD1 LEU A 25 -15.690 1.335 8.877 1.00 0.00 C ATOM 376 CD2 LEU A 25 -13.437 2.178 9.435 1.00 0.00 C ATOM 0 H LEU A 25 -13.899 4.396 5.880 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.504 3.123 6.906 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.822 1.224 6.423 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -13.405 0.642 7.274 1.00 0.00 H new ATOM 0 HG LEU A 25 -14.825 3.169 8.113 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -16.055 1.782 9.801 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -16.490 1.326 8.137 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -15.365 0.313 9.072 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.849 2.617 10.344 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -13.104 1.161 9.642 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.591 2.775 9.095 1.00 0.00 H new ATOM 388 N TRP A 26 -12.189 1.660 4.082 1.00 0.00 N ATOM 389 CA TRP A 26 -11.345 0.964 3.118 1.00 0.00 C ATOM 390 C TRP A 26 -11.510 1.528 1.695 1.00 0.00 C ATOM 391 O TRP A 26 -12.449 2.282 1.430 1.00 0.00 O ATOM 392 CB TRP A 26 -11.641 -0.548 3.162 1.00 0.00 C ATOM 393 CG TRP A 26 -13.055 -0.965 3.471 1.00 0.00 C ATOM 394 CD1 TRP A 26 -13.501 -1.336 4.695 1.00 0.00 C ATOM 395 CD2 TRP A 26 -14.265 -0.758 2.670 1.00 0.00 C ATOM 396 NE1 TRP A 26 -14.874 -1.473 4.677 1.00 0.00 N ATOM 397 CE2 TRP A 26 -15.400 -1.105 3.461 1.00 0.00 C ATOM 398 CE3 TRP A 26 -14.529 -0.262 1.373 1.00 0.00 C ATOM 399 CZ2 TRP A 26 -16.716 -1.004 2.981 1.00 0.00 C ATOM 400 CZ3 TRP A 26 -15.846 -0.126 0.892 1.00 0.00 C ATOM 401 CH2 TRP A 26 -16.940 -0.507 1.687 1.00 0.00 C ATOM 0 H TRP A 26 -12.980 2.111 3.622 1.00 0.00 H new ATOM 0 HA TRP A 26 -10.304 1.127 3.396 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -11.367 -0.974 2.197 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -10.986 -0.999 3.907 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -12.874 -1.501 5.559 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -15.429 -1.805 5.466 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -13.703 0.019 0.737 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -17.547 -1.306 3.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -16.016 0.275 -0.096 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -17.946 -0.418 1.305 1.00 0.00 H new ATOM 412 N CYS A 27 -10.673 1.060 0.766 1.00 0.00 N ATOM 413 CA CYS A 27 -10.780 1.279 -0.671 1.00 0.00 C ATOM 414 C CYS A 27 -10.988 -0.040 -1.419 1.00 0.00 C ATOM 415 O CYS A 27 -10.381 -1.057 -1.082 1.00 0.00 O ATOM 416 CB CYS A 27 -9.580 2.076 -1.209 1.00 0.00 C ATOM 417 SG CYS A 27 -9.430 3.743 -0.524 1.00 0.00 S ATOM 0 H CYS A 27 -9.864 0.490 1.012 1.00 0.00 H new ATOM 0 HA CYS A 27 -11.666 1.888 -0.853 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.665 1.523 -0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.662 2.147 -2.294 1.00 0.00 H new ATOM 422 N LYS A 28 -11.858 -0.005 -2.434 1.00 0.00 N ATOM 423 CA LYS A 28 -12.252 -1.149 -3.276 1.00 0.00 C ATOM 424 C LYS A 28 -12.160 -0.782 -4.762 1.00 0.00 C ATOM 425 O LYS A 28 -11.073 -0.410 -5.194 1.00 0.00 O ATOM 426 CB LYS A 28 -13.593 -1.741 -2.795 1.00 0.00 C ATOM 427 CG LYS A 28 -13.446 -2.415 -1.418 1.00 0.00 C ATOM 428 CD LYS A 28 -14.786 -2.922 -0.888 1.00 0.00 C ATOM 429 CE LYS A 28 -14.597 -3.573 0.485 1.00 0.00 C ATOM 430 NZ LYS A 28 -15.856 -3.505 1.250 1.00 0.00 N1+ ATOM 0 H LYS A 28 -12.330 0.857 -2.706 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.546 -1.972 -3.164 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.342 -0.951 -2.737 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.953 -2.469 -3.522 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.747 -3.248 -1.494 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.020 -1.705 -0.709 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -15.492 -2.095 -0.813 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -15.212 -3.643 -1.585 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.290 -4.612 0.365 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.802 -3.066 1.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -15.833 -4.205 2.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -15.967 -2.552 1.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -16.657 -3.710 0.619 1.00 0.00 H new ATOM 444 N LYS A 29 -13.265 -0.759 -5.525 1.00 0.00 N ATOM 445 CA LYS A 29 -13.277 -0.239 -6.909 1.00 0.00 C ATOM 446 C LYS A 29 -14.613 0.417 -7.293 1.00 0.00 C ATOM 447 O LYS A 29 -15.670 -0.117 -6.958 1.00 0.00 O ATOM 448 CB LYS A 29 -12.862 -1.358 -7.895 1.00 0.00 C ATOM 449 CG LYS A 29 -11.675 -0.887 -8.749 1.00 0.00 C ATOM 450 CD LYS A 29 -11.121 -1.933 -9.724 1.00 0.00 C ATOM 451 CE LYS A 29 -11.912 -1.986 -11.033 1.00 0.00 C ATOM 452 NZ LYS A 29 -11.164 -2.712 -12.082 1.00 0.00 N1+ ATOM 0 H LYS A 29 -14.172 -1.098 -5.205 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.542 0.564 -6.970 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.590 -2.258 -7.344 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.703 -1.619 -8.538 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.982 -0.009 -9.318 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.871 -0.571 -8.084 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.077 -1.706 -9.942 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.141 -2.914 -9.250 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.871 -2.475 -10.862 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.127 -0.973 -11.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.725 -2.732 -12.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.260 -2.230 -12.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.980 -3.686 -11.766 1.00 0.00 H new ATOM 466 N LYS A 30 -14.547 1.569 -7.984 1.00 0.00 N ATOM 467 CA LYS A 30 -15.689 2.277 -8.618 1.00 0.00 C ATOM 468 C LYS A 30 -15.320 3.227 -9.791 1.00 0.00 C ATOM 469 O LYS A 30 -16.207 3.670 -10.521 1.00 0.00 O ATOM 470 CB LYS A 30 -16.566 2.958 -7.538 1.00 0.00 C ATOM 471 CG LYS A 30 -17.897 3.535 -8.073 1.00 0.00 C ATOM 472 CD LYS A 30 -19.167 3.077 -7.347 1.00 0.00 C ATOM 473 CE LYS A 30 -19.261 3.577 -5.911 1.00 0.00 C ATOM 474 NZ LYS A 30 -20.569 3.227 -5.311 1.00 0.00 N1+ ATOM 0 H LYS A 30 -13.663 2.058 -8.126 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.279 1.506 -9.113 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -16.786 2.233 -6.755 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.994 3.763 -7.076 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -17.845 4.623 -8.022 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -17.988 3.269 -9.126 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -20.038 3.425 -7.902 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -19.203 1.988 -7.347 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -18.457 3.142 -5.318 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -19.125 4.658 -5.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -20.608 3.579 -4.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -21.333 3.662 -5.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -20.686 2.194 -5.312 1.00 0.00 H new ATOM 488 N LEU A 31 -14.038 3.471 -10.076 1.00 0.00 N ATOM 489 CA LEU A 31 -13.587 3.931 -11.398 1.00 0.00 C ATOM 490 C LEU A 31 -13.487 2.710 -12.329 1.00 0.00 C ATOM 491 O LEU A 31 -12.504 1.973 -12.301 1.00 0.00 O ATOM 492 CB LEU A 31 -12.281 4.734 -11.236 1.00 0.00 C ATOM 493 CG LEU A 31 -11.533 5.105 -12.530 1.00 0.00 C ATOM 494 CD1 LEU A 31 -12.392 5.911 -13.501 1.00 0.00 C ATOM 495 CD2 LEU A 31 -10.309 5.944 -12.163 1.00 0.00 C ATOM 0 H LEU A 31 -13.283 3.356 -9.400 1.00 0.00 H new ATOM 0 HA LEU A 31 -14.295 4.616 -11.865 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -12.512 5.655 -10.700 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.604 4.159 -10.604 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.257 4.174 -13.025 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -11.811 6.143 -14.394 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -13.270 5.328 -13.780 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.709 6.838 -13.023 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.768 6.215 -13.070 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.630 6.849 -11.648 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.655 5.367 -11.509 1.00 0.00 H new