USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 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= -0.377 K(o=-0.38,f=-3.6) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.327 K(o=-0.33,f=-9.7!) 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 163:sc= 0 (180deg=-0.717) USER MOD Single : A 28 LYS NZ :NH3+ 144:sc= 0.0452 (180deg=0) 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 -0.942 -3.534 -2.300 1.00 0.00 N ATOM 25 CA TYR A 3 -1.800 -4.482 -1.582 1.00 0.00 C ATOM 26 C TYR A 3 -2.706 -3.834 -0.528 1.00 0.00 C ATOM 27 O TYR A 3 -2.521 -4.020 0.680 1.00 0.00 O ATOM 28 CB TYR A 3 -1.003 -5.715 -1.133 1.00 0.00 C ATOM 29 CG TYR A 3 -0.468 -6.514 -2.308 1.00 0.00 C ATOM 30 CD1 TYR A 3 0.918 -6.532 -2.555 1.00 0.00 C ATOM 31 CD2 TYR A 3 -1.349 -7.143 -3.212 1.00 0.00 C ATOM 32 CE1 TYR A 3 1.419 -7.148 -3.714 1.00 0.00 C ATOM 33 CE2 TYR A 3 -0.849 -7.753 -4.380 1.00 0.00 C ATOM 34 CZ TYR A 3 0.539 -7.746 -4.636 1.00 0.00 C ATOM 35 OH TYR A 3 1.049 -8.302 -5.764 1.00 0.00 O ATOM 0 HA TYR A 3 -2.538 -4.864 -2.287 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.172 -5.398 -0.503 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.640 -6.354 -0.522 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.597 -6.072 -1.853 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -2.410 -7.157 -3.009 1.00 0.00 H new ATOM 0 HE1 TYR A 3 2.483 -7.163 -3.898 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -1.526 -8.224 -5.077 1.00 0.00 H new ATOM 0 HH TYR A 3 0.321 -8.676 -6.302 1.00 0.00 H new ATOM 45 N CYS A 4 -3.603 -2.959 -0.990 1.00 0.00 N ATOM 46 CA CYS A 4 -4.275 -1.977 -0.137 1.00 0.00 C ATOM 47 C CYS A 4 -5.763 -1.730 -0.470 1.00 0.00 C ATOM 48 O CYS A 4 -6.550 -1.517 0.451 1.00 0.00 O ATOM 49 CB CYS A 4 -3.420 -0.695 -0.098 1.00 0.00 C ATOM 50 SG CYS A 4 -2.502 -0.166 -1.579 1.00 0.00 S ATOM 0 H CYS A 4 -3.884 -2.912 -1.969 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.340 -2.394 0.868 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.079 0.126 0.185 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.695 -0.813 0.707 1.00 0.00 H new ATOM 55 N GLN A 5 -6.199 -1.897 -1.721 1.00 0.00 N ATOM 56 CA GLN A 5 -7.619 -1.969 -2.095 1.00 0.00 C ATOM 57 C GLN A 5 -8.117 -3.419 -2.053 1.00 0.00 C ATOM 58 O GLN A 5 -9.068 -3.728 -1.339 1.00 0.00 O ATOM 59 CB GLN A 5 -7.814 -1.261 -3.448 1.00 0.00 C ATOM 60 CG GLN A 5 -9.142 -1.451 -4.199 1.00 0.00 C ATOM 61 CD GLN A 5 -9.399 -2.834 -4.795 1.00 0.00 C ATOM 62 OE1 GLN A 5 -10.504 -3.358 -4.719 1.00 0.00 O ATOM 63 NE2 GLN A 5 -8.451 -3.431 -5.483 1.00 0.00 N ATOM 0 H GLN A 5 -5.568 -1.988 -2.517 1.00 0.00 H new ATOM 0 HA GLN A 5 -8.241 -1.441 -1.373 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.678 -0.192 -3.284 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -7.011 -1.587 -4.110 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.957 -1.219 -3.514 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -9.185 -0.719 -5.006 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.527 -3.005 -5.554 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.640 -4.320 -5.946 1.00 0.00 H new ATOM 72 N LYS A 6 -7.345 -4.357 -2.621 1.00 0.00 N ATOM 73 CA LYS A 6 -7.604 -5.803 -2.490 1.00 0.00 C ATOM 74 C LYS A 6 -7.456 -6.303 -1.040 1.00 0.00 C ATOM 75 O LYS A 6 -7.899 -7.405 -0.713 1.00 0.00 O ATOM 76 CB LYS A 6 -6.674 -6.587 -3.436 1.00 0.00 C ATOM 77 CG LYS A 6 -7.394 -7.837 -3.966 1.00 0.00 C ATOM 78 CD LYS A 6 -6.499 -9.059 -4.188 1.00 0.00 C ATOM 79 CE LYS A 6 -5.274 -8.863 -5.086 1.00 0.00 C ATOM 80 NZ LYS A 6 -4.625 -10.174 -5.331 1.00 0.00 N1+ ATOM 0 H LYS A 6 -6.523 -4.137 -3.184 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.642 -5.978 -2.773 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.370 -5.952 -4.268 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.766 -6.877 -2.908 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.183 -8.107 -3.264 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.879 -7.585 -4.909 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.155 -9.409 -3.215 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.110 -9.854 -4.615 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.572 -8.410 -6.032 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.569 -8.179 -4.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.793 -10.041 -5.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.327 -10.589 -4.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.299 -10.813 -5.799 1.00 0.00 H new ATOM 94 N TRP A 7 -6.870 -5.474 -0.174 1.00 0.00 N ATOM 95 CA TRP A 7 -6.483 -5.750 1.212 1.00 0.00 C ATOM 96 C TRP A 7 -6.844 -4.633 2.212 1.00 0.00 C ATOM 97 O TRP A 7 -6.132 -4.407 3.189 1.00 0.00 O ATOM 98 CB TRP A 7 -5.020 -6.226 1.240 1.00 0.00 C ATOM 99 CG TRP A 7 -4.840 -7.709 1.226 1.00 0.00 C ATOM 100 CD1 TRP A 7 -4.856 -8.512 0.137 1.00 0.00 C ATOM 101 CD2 TRP A 7 -4.845 -8.607 2.378 1.00 0.00 C ATOM 102 NE1 TRP A 7 -4.742 -9.828 0.537 1.00 0.00 N ATOM 103 CE2 TRP A 7 -4.681 -9.941 1.909 1.00 0.00 C ATOM 104 CE3 TRP A 7 -4.920 -8.422 3.777 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -4.506 -11.025 2.782 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -4.762 -9.506 4.663 1.00 0.00 C ATOM 107 CH2 TRP A 7 -4.526 -10.800 4.169 1.00 0.00 C ATOM 0 H TRP A 7 -6.635 -4.519 -0.444 1.00 0.00 H new ATOM 0 HA TRP A 7 -7.096 -6.568 1.590 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.499 -5.803 0.381 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.540 -5.825 2.133 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -4.944 -8.176 -0.885 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.707 -10.620 -0.105 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.101 -7.434 4.173 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -4.358 -12.021 2.393 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -4.823 -9.341 5.729 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -4.360 -11.619 4.853 1.00 0.00 H new ATOM 118 N MET A 8 -7.940 -3.913 1.949 1.00 0.00 N ATOM 119 CA MET A 8 -8.704 -3.125 2.932 1.00 0.00 C ATOM 120 C MET A 8 -7.889 -2.240 3.907 1.00 0.00 C ATOM 121 O MET A 8 -7.937 -2.385 5.129 1.00 0.00 O ATOM 122 CB MET A 8 -9.738 -4.030 3.628 1.00 0.00 C ATOM 123 CG MET A 8 -10.796 -4.521 2.628 1.00 0.00 C ATOM 124 SD MET A 8 -12.259 -5.302 3.358 1.00 0.00 S ATOM 125 CE MET A 8 -11.518 -6.815 4.028 1.00 0.00 C ATOM 0 H MET A 8 -8.337 -3.859 1.011 1.00 0.00 H new ATOM 0 HA MET A 8 -9.223 -2.359 2.356 1.00 0.00 H new ATOM 0 HB2 MET A 8 -9.234 -4.885 4.080 1.00 0.00 H new ATOM 0 HB3 MET A 8 -10.222 -3.482 4.436 1.00 0.00 H new ATOM 0 HG2 MET A 8 -11.121 -3.673 2.025 1.00 0.00 H new ATOM 0 HG3 MET A 8 -10.326 -5.233 1.950 1.00 0.00 H new ATOM 0 HE1 MET A 8 -12.289 -7.413 4.514 1.00 0.00 H new ATOM 0 HE2 MET A 8 -11.070 -7.390 3.218 1.00 0.00 H new ATOM 0 HE3 MET A 8 -10.750 -6.553 4.755 1.00 0.00 H new ATOM 135 N GLN A 9 -7.153 -1.282 3.343 1.00 0.00 N ATOM 136 CA GLN A 9 -6.143 -0.417 3.985 1.00 0.00 C ATOM 137 C GLN A 9 -6.588 0.618 5.053 1.00 0.00 C ATOM 138 O GLN A 9 -5.905 1.631 5.212 1.00 0.00 O ATOM 139 CB GLN A 9 -5.405 0.318 2.859 1.00 0.00 C ATOM 140 CG GLN A 9 -6.362 1.277 2.116 1.00 0.00 C ATOM 141 CD GLN A 9 -5.688 2.206 1.132 1.00 0.00 C ATOM 142 OE1 GLN A 9 -6.302 2.605 0.160 1.00 0.00 O ATOM 143 NE2 GLN A 9 -4.479 2.660 1.376 1.00 0.00 N ATOM 0 H GLN A 9 -7.249 -1.068 2.350 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.541 -1.106 4.577 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.567 0.880 3.272 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.989 -0.405 2.157 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.107 0.685 1.584 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -6.898 1.876 2.852 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.964 2.326 2.190 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.056 3.346 0.751 1.00 0.00 H new ATOM 152 N THR A 10 -7.702 0.449 5.770 1.00 0.00 N ATOM 153 CA THR A 10 -8.033 1.321 6.927 1.00 0.00 C ATOM 154 C THR A 10 -8.121 2.817 6.565 1.00 0.00 C ATOM 155 O THR A 10 -7.350 3.643 7.058 1.00 0.00 O ATOM 156 CB THR A 10 -7.056 1.028 8.084 1.00 0.00 C ATOM 157 OG1 THR A 10 -6.897 -0.371 8.250 1.00 0.00 O ATOM 158 CG2 THR A 10 -7.549 1.546 9.424 1.00 0.00 C ATOM 0 H THR A 10 -8.394 -0.276 5.580 1.00 0.00 H new ATOM 0 HA THR A 10 -9.042 1.077 7.259 1.00 0.00 H new ATOM 0 HB THR A 10 -6.127 1.528 7.810 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.273 -0.544 8.986 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.818 1.309 10.197 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.682 2.626 9.370 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.501 1.075 9.668 1.00 0.00 H new ATOM 166 N CYS A 11 -8.960 3.152 5.579 1.00 0.00 N ATOM 167 CA CYS A 11 -8.865 4.420 4.845 1.00 0.00 C ATOM 168 C CYS A 11 -9.574 5.602 5.544 1.00 0.00 C ATOM 169 O CYS A 11 -10.705 5.961 5.217 1.00 0.00 O ATOM 170 CB CYS A 11 -9.280 4.186 3.387 1.00 0.00 C ATOM 171 SG CYS A 11 -8.437 5.221 2.162 1.00 0.00 S ATOM 0 H CYS A 11 -9.724 2.553 5.267 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.826 4.749 4.843 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.100 3.140 3.139 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.354 4.353 3.302 1.00 0.00 H new ATOM 176 N ASP A 12 -8.892 6.194 6.528 1.00 0.00 N ATOM 177 CA ASP A 12 -9.213 7.483 7.163 1.00 0.00 C ATOM 178 C ASP A 12 -8.968 8.741 6.283 1.00 0.00 C ATOM 179 O ASP A 12 -8.456 8.637 5.167 1.00 0.00 O ATOM 180 CB ASP A 12 -8.474 7.556 8.516 1.00 0.00 C ATOM 181 CG ASP A 12 -9.072 6.646 9.599 1.00 0.00 C ATOM 182 OD1 ASP A 12 -8.347 5.798 10.167 1.00 0.00 O ATOM 183 OD2 ASP A 12 -10.284 6.769 9.890 1.00 0.00 O1- ATOM 0 H ASP A 12 -8.056 5.767 6.927 1.00 0.00 H new ATOM 0 HA ASP A 12 -10.292 7.507 7.315 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.429 7.286 8.364 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -8.488 8.586 8.872 1.00 0.00 H new ATOM 188 N SER A 13 -9.254 9.951 6.791 1.00 0.00 N ATOM 189 CA SER A 13 -8.939 11.235 6.116 1.00 0.00 C ATOM 190 C SER A 13 -7.455 11.377 5.736 1.00 0.00 C ATOM 191 O SER A 13 -7.123 11.767 4.614 1.00 0.00 O ATOM 192 CB SER A 13 -9.352 12.399 7.026 1.00 0.00 C ATOM 193 OG SER A 13 -9.062 13.673 6.487 1.00 0.00 O ATOM 0 H SER A 13 -9.716 10.074 7.692 1.00 0.00 H new ATOM 0 HA SER A 13 -9.502 11.251 5.183 1.00 0.00 H new ATOM 0 HB2 SER A 13 -10.422 12.333 7.223 1.00 0.00 H new ATOM 0 HB3 SER A 13 -8.845 12.296 7.985 1.00 0.00 H new ATOM 0 HG SER A 13 -9.351 14.367 7.115 1.00 0.00 H new ATOM 199 N GLU A 14 -6.554 10.983 6.640 1.00 0.00 N ATOM 200 CA GLU A 14 -5.097 10.976 6.426 1.00 0.00 C ATOM 201 C GLU A 14 -4.621 9.944 5.386 1.00 0.00 C ATOM 202 O GLU A 14 -3.564 10.123 4.777 1.00 0.00 O ATOM 203 CB GLU A 14 -4.425 10.744 7.795 1.00 0.00 C ATOM 204 CG GLU A 14 -2.928 10.391 7.757 1.00 0.00 C ATOM 205 CD GLU A 14 -2.291 10.255 9.147 1.00 0.00 C ATOM 206 OE1 GLU A 14 -1.325 9.464 9.274 1.00 0.00 O ATOM 207 OE2 GLU A 14 -2.694 10.964 10.103 1.00 0.00 O1- ATOM 0 H GLU A 14 -6.821 10.651 7.567 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.808 11.939 6.004 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.551 11.644 8.397 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.955 9.941 8.307 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.798 9.455 7.214 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.396 11.160 7.197 1.00 0.00 H new ATOM 214 N ARG A 15 -5.344 8.834 5.193 1.00 0.00 N ATOM 215 CA ARG A 15 -4.817 7.671 4.469 1.00 0.00 C ATOM 216 C ARG A 15 -4.897 7.883 2.953 1.00 0.00 C ATOM 217 O ARG A 15 -5.968 8.132 2.396 1.00 0.00 O ATOM 218 CB ARG A 15 -5.532 6.390 4.953 1.00 0.00 C ATOM 219 CG ARG A 15 -4.549 5.289 5.398 1.00 0.00 C ATOM 220 CD ARG A 15 -4.178 4.432 4.167 1.00 0.00 C ATOM 221 NE ARG A 15 -2.882 3.780 4.436 1.00 0.00 N ATOM 222 CZ ARG A 15 -2.584 2.926 5.404 1.00 0.00 C ATOM 223 NH1 ARG A 15 -3.446 2.405 6.222 1.00 0.00 N ATOM 224 NH2 ARG A 15 -1.352 2.554 5.563 1.00 0.00 N1+ ATOM 0 H ARG A 15 -6.300 8.717 5.530 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.757 7.548 4.690 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.191 6.640 5.784 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.162 6.006 4.151 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.654 5.734 5.833 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.002 4.667 6.170 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.948 3.684 3.978 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.113 5.055 3.275 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.122 4.016 3.798 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.434 2.647 6.144 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.136 1.753 6.943 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.626 2.918 4.947 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.109 1.897 6.305 1.00 0.00 H new ATOM 238 N LYS A 16 -3.770 7.703 2.254 1.00 0.00 N ATOM 239 CA LYS A 16 -3.742 7.652 0.784 1.00 0.00 C ATOM 240 C LYS A 16 -4.583 6.474 0.290 1.00 0.00 C ATOM 241 O LYS A 16 -4.276 5.334 0.641 1.00 0.00 O ATOM 242 CB LYS A 16 -2.308 7.495 0.251 1.00 0.00 C ATOM 243 CG LYS A 16 -1.301 8.580 0.648 1.00 0.00 C ATOM 244 CD LYS A 16 -1.742 10.004 0.269 1.00 0.00 C ATOM 245 CE LYS A 16 -0.512 10.860 -0.052 1.00 0.00 C ATOM 246 NZ LYS A 16 -0.106 10.684 -1.466 1.00 0.00 N1+ ATOM 0 H LYS A 16 -2.854 7.589 2.688 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.150 8.593 0.414 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.923 6.533 0.590 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.353 7.455 -0.837 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.138 8.535 1.725 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.344 8.367 0.171 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.408 9.971 -0.593 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.304 10.451 1.089 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.733 11.910 0.140 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.312 10.582 0.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.729 11.272 -1.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.126 9.685 -1.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.887 10.971 -2.090 1.00 0.00 H new ATOM 260 N CYS A 17 -5.558 6.705 -0.588 1.00 0.00 N ATOM 261 CA CYS A 17 -6.222 5.601 -1.276 1.00 0.00 C ATOM 262 C CYS A 17 -5.228 4.836 -2.169 1.00 0.00 C ATOM 263 O CYS A 17 -4.330 5.423 -2.774 1.00 0.00 O ATOM 264 CB CYS A 17 -7.420 6.094 -2.086 1.00 0.00 C ATOM 265 SG CYS A 17 -8.401 4.756 -2.829 1.00 0.00 S ATOM 0 H CYS A 17 -5.901 7.633 -0.837 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.596 4.912 -0.519 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.065 6.689 -1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.065 6.755 -2.877 1.00 0.00 H new ATOM 270 N CYS A 18 -5.407 3.525 -2.276 1.00 0.00 N ATOM 271 CA CYS A 18 -4.515 2.617 -2.990 1.00 0.00 C ATOM 272 C CYS A 18 -4.567 2.770 -4.524 1.00 0.00 C ATOM 273 O CYS A 18 -3.547 2.616 -5.200 1.00 0.00 O ATOM 274 CB CYS A 18 -4.956 1.213 -2.581 1.00 0.00 C ATOM 275 SG CYS A 18 -3.876 -0.144 -3.068 1.00 0.00 S ATOM 0 H CYS A 18 -6.204 3.048 -1.854 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.480 2.836 -2.727 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.063 1.192 -1.496 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.945 1.030 -3.002 1.00 0.00 H new ATOM 280 N GLU A 19 -5.762 3.031 -5.077 1.00 0.00 N ATOM 281 CA GLU A 19 -6.045 2.870 -6.517 1.00 0.00 C ATOM 282 C GLU A 19 -6.936 3.976 -7.121 1.00 0.00 C ATOM 283 O GLU A 19 -7.459 3.810 -8.220 1.00 0.00 O ATOM 284 CB GLU A 19 -6.621 1.461 -6.806 1.00 0.00 C ATOM 285 CG GLU A 19 -5.809 0.296 -6.201 1.00 0.00 C ATOM 286 CD GLU A 19 -6.024 -1.058 -6.894 1.00 0.00 C ATOM 287 OE1 GLU A 19 -6.050 -2.109 -6.204 1.00 0.00 O ATOM 288 OE2 GLU A 19 -6.065 -1.093 -8.144 1.00 0.00 O1- ATOM 0 H GLU A 19 -6.563 3.361 -4.539 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.084 2.976 -7.021 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.640 1.414 -6.422 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.681 1.322 -7.885 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.749 0.548 -6.244 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.070 0.196 -5.148 1.00 0.00 H new ATOM 295 N GLY A 20 -7.162 5.095 -6.422 1.00 0.00 N ATOM 296 CA GLY A 20 -8.075 6.150 -6.893 1.00 0.00 C ATOM 297 C GLY A 20 -9.551 5.737 -6.800 1.00 0.00 C ATOM 298 O GLY A 20 -10.250 5.652 -7.809 1.00 0.00 O ATOM 0 H GLY A 20 -6.724 5.296 -5.523 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.916 7.053 -6.303 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.835 6.398 -7.927 1.00 0.00 H new ATOM 302 N MET A 21 -9.987 5.356 -5.599 1.00 0.00 N ATOM 303 CA MET A 21 -11.244 4.646 -5.319 1.00 0.00 C ATOM 304 C MET A 21 -11.925 5.199 -4.055 1.00 0.00 C ATOM 305 O MET A 21 -11.462 6.197 -3.503 1.00 0.00 O ATOM 306 CB MET A 21 -10.959 3.139 -5.205 1.00 0.00 C ATOM 307 CG MET A 21 -10.335 2.512 -6.457 1.00 0.00 C ATOM 308 SD MET A 21 -11.378 2.543 -7.938 1.00 0.00 S ATOM 309 CE MET A 21 -10.173 1.996 -9.180 1.00 0.00 C ATOM 0 H MET A 21 -9.450 5.541 -4.752 1.00 0.00 H new ATOM 0 HA MET A 21 -11.941 4.807 -6.142 1.00 0.00 H new ATOM 0 HB2 MET A 21 -10.292 2.972 -4.360 1.00 0.00 H new ATOM 0 HB3 MET A 21 -11.892 2.622 -4.982 1.00 0.00 H new ATOM 0 HG2 MET A 21 -9.403 3.032 -6.678 1.00 0.00 H new ATOM 0 HG3 MET A 21 -10.078 1.476 -6.235 1.00 0.00 H new ATOM 0 HE1 MET A 21 -10.698 1.669 -10.078 1.00 0.00 H new ATOM 0 HE2 MET A 21 -9.507 2.822 -9.430 1.00 0.00 H new ATOM 0 HE3 MET A 21 -9.589 1.167 -8.780 1.00 0.00 H new ATOM 319 N VAL A 22 -13.041 4.606 -3.608 1.00 0.00 N ATOM 320 CA VAL A 22 -13.758 5.048 -2.394 1.00 0.00 C ATOM 321 C VAL A 22 -12.932 4.780 -1.134 1.00 0.00 C ATOM 322 O VAL A 22 -12.854 3.638 -0.690 1.00 0.00 O ATOM 323 CB VAL A 22 -15.144 4.379 -2.254 1.00 0.00 C ATOM 324 CG1 VAL A 22 -15.904 4.904 -1.026 1.00 0.00 C ATOM 325 CG2 VAL A 22 -16.031 4.609 -3.476 1.00 0.00 C ATOM 0 H VAL A 22 -13.474 3.808 -4.073 1.00 0.00 H new ATOM 0 HA VAL A 22 -13.910 6.122 -2.503 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.939 3.314 -2.149 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -16.874 4.411 -0.960 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -15.328 4.694 -0.125 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -16.050 5.980 -1.121 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -16.992 4.118 -3.325 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -16.188 5.679 -3.616 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -15.547 4.195 -4.360 1.00 0.00 H new ATOM 335 N CYS A 23 -12.389 5.836 -0.527 1.00 0.00 N ATOM 336 CA CYS A 23 -11.667 5.784 0.742 1.00 0.00 C ATOM 337 C CYS A 23 -12.653 5.895 1.915 1.00 0.00 C ATOM 338 O CYS A 23 -13.057 7.000 2.290 1.00 0.00 O ATOM 339 CB CYS A 23 -10.598 6.886 0.733 1.00 0.00 C ATOM 340 SG CYS A 23 -9.476 6.967 2.160 1.00 0.00 S ATOM 0 H CYS A 23 -12.442 6.777 -0.917 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.158 4.829 0.870 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -9.993 6.763 -0.165 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.105 7.847 0.647 1.00 0.00 H new ATOM 345 N ARG A 24 -13.096 4.742 2.434 1.00 0.00 N ATOM 346 CA ARG A 24 -13.932 4.594 3.642 1.00 0.00 C ATOM 347 C ARG A 24 -13.693 3.241 4.303 1.00 0.00 C ATOM 348 O ARG A 24 -14.098 2.233 3.743 1.00 0.00 O ATOM 349 CB ARG A 24 -15.435 4.737 3.311 1.00 0.00 C ATOM 350 CG ARG A 24 -15.974 6.171 3.426 1.00 0.00 C ATOM 351 CD ARG A 24 -16.299 6.711 2.022 1.00 0.00 C ATOM 352 NE ARG A 24 -16.775 8.073 2.267 1.00 0.00 N ATOM 353 CZ ARG A 24 -17.344 8.885 1.402 1.00 0.00 C ATOM 354 NH1 ARG A 24 -17.667 8.528 0.193 1.00 0.00 N ATOM 355 NH2 ARG A 24 -17.629 10.102 1.752 1.00 0.00 N1+ ATOM 0 H ARG A 24 -12.873 3.843 2.006 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.646 5.391 4.329 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.608 4.377 2.297 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -16.005 4.092 3.980 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -16.868 6.186 4.049 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.237 6.810 3.911 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.419 6.706 1.379 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -17.059 6.106 1.528 1.00 0.00 H new ATOM 0 HE ARG A 24 -16.652 8.433 3.213 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.481 7.577 -0.125 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -18.107 9.199 -0.437 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.412 10.426 2.695 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.070 10.735 1.084 1.00 0.00 H new ATOM 369 N LEU A 25 -12.993 3.187 5.441 1.00 0.00 N ATOM 370 CA LEU A 25 -12.516 1.955 6.118 1.00 0.00 C ATOM 371 C LEU A 25 -11.537 1.068 5.315 1.00 0.00 C ATOM 372 O LEU A 25 -10.779 0.276 5.874 1.00 0.00 O ATOM 373 CB LEU A 25 -13.699 1.094 6.599 1.00 0.00 C ATOM 374 CG LEU A 25 -14.905 1.821 7.213 1.00 0.00 C ATOM 375 CD1 LEU A 25 -15.967 0.780 7.536 1.00 0.00 C ATOM 376 CD2 LEU A 25 -14.538 2.552 8.501 1.00 0.00 C ATOM 0 H LEU A 25 -12.727 4.033 5.945 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.938 2.339 6.959 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.055 0.509 5.751 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -13.321 0.387 7.338 1.00 0.00 H new ATOM 0 HG LEU A 25 -15.262 2.561 6.497 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -16.836 1.271 7.974 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -16.263 0.266 6.621 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -15.564 0.056 8.244 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -15.421 3.052 8.900 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -14.165 1.835 9.233 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.766 3.292 8.292 1.00 0.00 H new ATOM 388 N TRP A 26 -11.495 1.249 4.004 1.00 0.00 N ATOM 389 CA TRP A 26 -10.704 0.571 2.987 1.00 0.00 C ATOM 390 C TRP A 26 -10.598 1.467 1.745 1.00 0.00 C ATOM 391 O TRP A 26 -11.207 2.535 1.721 1.00 0.00 O ATOM 392 CB TRP A 26 -11.349 -0.793 2.656 1.00 0.00 C ATOM 393 CG TRP A 26 -12.843 -0.935 2.767 1.00 0.00 C ATOM 394 CD1 TRP A 26 -13.485 -1.623 3.742 1.00 0.00 C ATOM 395 CD2 TRP A 26 -13.899 -0.221 2.041 1.00 0.00 C ATOM 396 NE1 TRP A 26 -14.848 -1.474 3.606 1.00 0.00 N ATOM 397 CE2 TRP A 26 -15.159 -0.583 2.606 1.00 0.00 C ATOM 398 CE3 TRP A 26 -13.928 0.740 1.004 1.00 0.00 C ATOM 399 CZ2 TRP A 26 -16.370 -0.028 2.173 1.00 0.00 C ATOM 400 CZ3 TRP A 26 -15.133 1.337 0.589 1.00 0.00 C ATOM 401 CH2 TRP A 26 -16.352 0.966 1.182 1.00 0.00 C ATOM 0 H TRP A 26 -12.087 1.961 3.576 1.00 0.00 H new ATOM 0 HA TRP A 26 -9.695 0.383 3.354 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -11.068 -1.052 1.635 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -10.897 -1.539 3.310 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -12.999 -2.203 4.513 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -15.539 -1.963 4.175 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -13.005 1.022 0.520 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -17.306 -0.361 2.596 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -15.121 2.085 -0.190 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -17.271 1.444 0.876 1.00 0.00 H new ATOM 412 N CYS A 27 -9.948 0.995 0.682 1.00 0.00 N ATOM 413 CA CYS A 27 -10.359 1.352 -0.673 1.00 0.00 C ATOM 414 C CYS A 27 -10.928 0.102 -1.351 1.00 0.00 C ATOM 415 O CYS A 27 -10.488 -1.009 -1.066 1.00 0.00 O ATOM 416 CB CYS A 27 -9.254 2.090 -1.450 1.00 0.00 C ATOM 417 SG CYS A 27 -9.372 3.894 -1.255 1.00 0.00 S ATOM 0 H CYS A 27 -9.143 0.371 0.732 1.00 0.00 H new ATOM 0 HA CYS A 27 -11.159 2.092 -0.648 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.278 1.751 -1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.322 1.835 -2.507 1.00 0.00 H new ATOM 422 N LYS A 28 -11.937 0.273 -2.207 1.00 0.00 N ATOM 423 CA LYS A 28 -12.618 -0.800 -2.953 1.00 0.00 C ATOM 424 C LYS A 28 -12.884 -0.319 -4.374 1.00 0.00 C ATOM 425 O LYS A 28 -13.347 0.809 -4.542 1.00 0.00 O ATOM 426 CB LYS A 28 -13.933 -1.184 -2.256 1.00 0.00 C ATOM 427 CG LYS A 28 -13.780 -2.003 -0.963 1.00 0.00 C ATOM 428 CD LYS A 28 -13.329 -3.452 -1.192 1.00 0.00 C ATOM 429 CE LYS A 28 -13.557 -4.251 0.095 1.00 0.00 C ATOM 430 NZ LYS A 28 -13.199 -5.678 -0.062 1.00 0.00 N1+ ATOM 0 H LYS A 28 -12.321 1.196 -2.411 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.984 -1.686 -2.983 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.482 -0.271 -2.025 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.543 -1.754 -2.957 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.058 -1.507 -0.314 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -14.733 -2.009 -0.434 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -13.889 -3.896 -2.015 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.276 -3.479 -1.471 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.965 -3.816 0.900 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -14.603 -4.171 0.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.782 -6.031 0.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.053 -6.228 -0.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.510 -5.780 -0.834 1.00 0.00 H new ATOM 444 N LYS A 29 -12.552 -1.125 -5.393 1.00 0.00 N ATOM 445 CA LYS A 29 -12.686 -0.722 -6.808 1.00 0.00 C ATOM 446 C LYS A 29 -14.093 -0.190 -7.128 1.00 0.00 C ATOM 447 O LYS A 29 -15.090 -0.871 -6.884 1.00 0.00 O ATOM 448 CB LYS A 29 -12.279 -1.855 -7.773 1.00 0.00 C ATOM 449 CG LYS A 29 -10.771 -1.904 -8.086 1.00 0.00 C ATOM 450 CD LYS A 29 -10.420 -3.155 -8.909 1.00 0.00 C ATOM 451 CE LYS A 29 -8.917 -3.272 -9.214 1.00 0.00 C ATOM 452 NZ LYS A 29 -8.607 -4.574 -9.861 1.00 0.00 N1+ ATOM 0 H LYS A 29 -12.185 -2.068 -5.266 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.988 0.101 -6.963 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.581 -2.810 -7.343 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.829 -1.738 -8.707 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.481 -1.009 -8.636 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.203 -1.905 -7.156 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.745 -4.043 -8.367 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.975 -3.133 -9.847 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.610 -2.455 -9.866 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.346 -3.175 -8.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.587 -4.630 -10.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.881 -5.351 -9.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.136 -4.653 -10.753 1.00 0.00 H new ATOM 466 N LYS A 30 -14.149 1.015 -7.699 1.00 0.00 N ATOM 467 CA LYS A 30 -15.353 1.728 -8.147 1.00 0.00 C ATOM 468 C LYS A 30 -14.965 2.711 -9.258 1.00 0.00 C ATOM 469 O LYS A 30 -14.915 3.924 -9.055 1.00 0.00 O ATOM 470 CB LYS A 30 -16.043 2.407 -6.945 1.00 0.00 C ATOM 471 CG LYS A 30 -17.481 2.837 -7.286 1.00 0.00 C ATOM 472 CD LYS A 30 -18.048 3.786 -6.223 1.00 0.00 C ATOM 473 CE LYS A 30 -19.512 4.140 -6.506 1.00 0.00 C ATOM 474 NZ LYS A 30 -19.929 5.335 -5.735 1.00 0.00 N1+ ATOM 0 H LYS A 30 -13.302 1.556 -7.873 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.082 1.034 -8.566 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -16.059 1.721 -6.098 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.465 3.279 -6.638 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -17.494 3.328 -8.259 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -18.117 1.955 -7.365 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -17.969 3.321 -5.240 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -17.452 4.698 -6.193 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -19.645 4.326 -7.572 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -20.150 3.295 -6.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -20.924 5.554 -5.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -19.823 5.146 -4.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -19.333 6.145 -6.001 1.00 0.00 H new ATOM 488 N LEU A 31 -14.499 2.172 -10.376 1.00 0.00 N ATOM 489 CA LEU A 31 -14.169 2.902 -11.603 1.00 0.00 C ATOM 490 C LEU A 31 -14.176 1.934 -12.790 1.00 0.00 C ATOM 491 O LEU A 31 -14.103 0.718 -12.613 1.00 0.00 O ATOM 492 CB LEU A 31 -12.811 3.632 -11.481 1.00 0.00 C ATOM 493 CG LEU A 31 -12.949 5.164 -11.545 1.00 0.00 C ATOM 494 CD1 LEU A 31 -11.613 5.836 -11.241 1.00 0.00 C ATOM 495 CD2 LEU A 31 -13.400 5.631 -12.929 1.00 0.00 C ATOM 0 H LEU A 31 -14.331 1.169 -10.461 1.00 0.00 H new ATOM 0 HA LEU A 31 -14.925 3.670 -11.768 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -12.337 3.354 -10.540 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -12.151 3.298 -12.281 1.00 0.00 H new ATOM 0 HG LEU A 31 -13.697 5.442 -10.803 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -11.731 6.918 -11.291 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.282 5.553 -10.242 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -10.871 5.517 -11.973 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -13.486 6.718 -12.936 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -12.668 5.320 -13.674 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -14.368 5.189 -13.165 1.00 0.00 H new