USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc=0.000879 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.0602 USER MOD Single : A 28 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.101) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 3.930 -4.719 -3.866 1.00 61.14 N ATOM 29 CA CYS A 3 5.327 -5.083 -4.069 1.00 54.52 C ATOM 30 C CYS A 3 5.496 -5.899 -5.347 1.00 4.43 C ATOM 31 O CYS A 3 4.531 -6.448 -5.880 1.00 45.13 O ATOM 32 CB CYS A 3 5.848 -5.879 -2.871 1.00 25.33 C ATOM 33 SG CYS A 3 4.968 -7.447 -2.580 1.00 61.41 S ATOM 0 HA CYS A 3 5.905 -4.164 -4.166 1.00 54.52 H new ATOM 0 HB2 CYS A 3 6.906 -6.091 -3.022 1.00 25.33 H new ATOM 0 HB3 CYS A 3 5.772 -5.261 -1.977 1.00 25.33 H new ATOM 38 N LYS A 4 6.729 -5.975 -5.836 1.00 51.35 N ATOM 39 CA LYS A 4 7.028 -6.724 -7.050 1.00 63.21 C ATOM 40 C LYS A 4 6.536 -8.163 -6.936 1.00 14.51 C ATOM 41 O LYS A 4 6.072 -8.589 -5.878 1.00 75.33 O ATOM 42 CB LYS A 4 8.533 -6.708 -7.326 1.00 74.44 C ATOM 43 CG LYS A 4 8.939 -5.742 -8.425 1.00 52.44 C ATOM 44 CD LYS A 4 8.523 -4.318 -8.098 1.00 1.14 C ATOM 45 CE LYS A 4 8.973 -3.344 -9.177 1.00 12.25 C ATOM 46 NZ LYS A 4 8.229 -2.056 -9.105 1.00 43.31 N1+ ATOM 0 H LYS A 4 7.539 -5.526 -5.409 1.00 51.35 H new ATOM 0 HA LYS A 4 6.508 -6.246 -7.880 1.00 63.21 H new ATOM 0 HB2 LYS A 4 9.059 -6.444 -6.409 1.00 74.44 H new ATOM 0 HB3 LYS A 4 8.854 -7.713 -7.600 1.00 74.44 H new ATOM 0 HG2 LYS A 4 10.019 -5.783 -8.566 1.00 52.44 H new ATOM 0 HG3 LYS A 4 8.483 -6.048 -9.366 1.00 52.44 H new ATOM 0 HD2 LYS A 4 7.439 -4.270 -7.992 1.00 1.14 H new ATOM 0 HD3 LYS A 4 8.951 -4.024 -7.140 1.00 1.14 H new ATOM 0 HE2 LYS A 4 10.041 -3.153 -9.072 1.00 12.25 H new ATOM 0 HE3 LYS A 4 8.825 -3.795 -10.158 1.00 12.25 H new ATOM 0 HZ1 LYS A 4 8.564 -1.419 -9.856 1.00 43.31 H new ATOM 0 HZ2 LYS A 4 7.212 -2.235 -9.231 1.00 43.31 H new ATOM 0 HZ3 LYS A 4 8.391 -1.613 -8.178 1.00 43.31 H new ATOM 60 N GLY A 5 6.643 -8.910 -8.031 1.00 61.21 N ATOM 61 CA GLY A 5 6.207 -10.293 -8.031 1.00 24.52 C ATOM 62 C GLY A 5 7.334 -11.257 -8.348 1.00 12.03 C ATOM 63 O GLY A 5 8.362 -11.264 -7.671 1.00 44.11 O ATOM 0 H GLY A 5 7.024 -8.581 -8.918 1.00 61.21 H new ATOM 0 HA2 GLY A 5 5.787 -10.538 -7.056 1.00 24.52 H new ATOM 0 HA3 GLY A 5 5.409 -10.419 -8.763 1.00 24.52 H new ATOM 67 N PHE A 6 7.139 -12.074 -9.377 1.00 74.41 N ATOM 68 CA PHE A 6 8.147 -13.049 -9.779 1.00 14.12 C ATOM 69 C PHE A 6 8.655 -12.756 -11.188 1.00 20.32 C ATOM 70 O PHE A 6 9.844 -12.900 -11.472 1.00 30.10 O ATOM 71 CB PHE A 6 7.572 -14.465 -9.717 1.00 62.42 C ATOM 72 CG PHE A 6 8.472 -15.505 -10.318 1.00 64.14 C ATOM 73 CD1 PHE A 6 9.772 -15.663 -9.862 1.00 22.52 C ATOM 74 CD2 PHE A 6 8.021 -16.326 -11.339 1.00 43.12 C ATOM 75 CE1 PHE A 6 10.603 -16.619 -10.413 1.00 21.53 C ATOM 76 CE2 PHE A 6 8.848 -17.284 -11.894 1.00 4.40 C ATOM 77 CZ PHE A 6 10.141 -17.431 -11.430 1.00 31.41 C ATOM 0 H PHE A 6 6.294 -12.081 -9.948 1.00 74.41 H new ATOM 0 HA PHE A 6 8.985 -12.974 -9.086 1.00 14.12 H new ATOM 0 HB2 PHE A 6 7.376 -14.723 -8.676 1.00 62.42 H new ATOM 0 HB3 PHE A 6 6.613 -14.482 -10.236 1.00 62.42 H new ATOM 0 HD1 PHE A 6 10.139 -15.031 -9.067 1.00 22.52 H new ATOM 0 HD2 PHE A 6 7.011 -16.216 -11.705 1.00 43.12 H new ATOM 0 HE1 PHE A 6 11.613 -16.731 -10.049 1.00 21.53 H new ATOM 0 HE2 PHE A 6 8.484 -17.917 -12.690 1.00 4.40 H new ATOM 0 HZ PHE A 6 10.789 -18.179 -11.862 1.00 31.41 H new ATOM 87 N TRP A 7 7.746 -12.345 -12.065 1.00 11.32 N ATOM 88 CA TRP A 7 8.101 -12.031 -13.444 1.00 4.43 C ATOM 89 C TRP A 7 8.288 -10.529 -13.630 1.00 5.24 C ATOM 90 O TRP A 7 8.686 -10.072 -14.702 1.00 41.31 O ATOM 91 CB TRP A 7 7.022 -12.546 -14.398 1.00 72.42 C ATOM 92 CG TRP A 7 7.461 -12.569 -15.832 1.00 54.44 C ATOM 93 CD1 TRP A 7 6.952 -11.824 -16.857 1.00 11.44 C ATOM 94 CD2 TRP A 7 8.495 -13.381 -16.399 1.00 32.22 C ATOM 95 NE1 TRP A 7 7.608 -12.122 -18.027 1.00 40.53 N ATOM 96 CE2 TRP A 7 8.560 -13.074 -17.772 1.00 53.24 C ATOM 97 CE3 TRP A 7 9.374 -14.335 -15.880 1.00 11.41 C ATOM 98 CZ2 TRP A 7 9.467 -13.689 -18.630 1.00 5.53 C ATOM 99 CZ3 TRP A 7 10.275 -14.944 -16.733 1.00 41.22 C ATOM 100 CH2 TRP A 7 10.316 -14.619 -18.096 1.00 75.31 C ATOM 0 H TRP A 7 6.758 -12.221 -11.845 1.00 11.32 H new ATOM 0 HA TRP A 7 9.045 -12.526 -13.673 1.00 4.43 H new ATOM 0 HB2 TRP A 7 6.732 -13.553 -14.098 1.00 72.42 H new ATOM 0 HB3 TRP A 7 6.136 -11.918 -14.306 1.00 72.42 H new ATOM 0 HD1 TRP A 7 6.151 -11.106 -16.762 1.00 11.44 H new ATOM 0 HE1 TRP A 7 7.417 -11.703 -18.937 1.00 40.53 H new ATOM 0 HE3 TRP A 7 9.350 -14.592 -14.831 1.00 11.41 H new ATOM 0 HZ2 TRP A 7 9.499 -13.441 -19.681 1.00 5.53 H new ATOM 0 HZ3 TRP A 7 10.959 -15.683 -16.343 1.00 41.22 H new ATOM 0 HH2 TRP A 7 11.032 -15.112 -18.737 1.00 75.31 H new ATOM 111 N LYS A 8 7.999 -9.767 -12.582 1.00 51.55 N ATOM 112 CA LYS A 8 8.137 -8.317 -12.629 1.00 1.40 C ATOM 113 C LYS A 8 9.587 -7.916 -12.886 1.00 33.31 C ATOM 114 O LYS A 8 10.475 -8.766 -12.943 1.00 34.14 O ATOM 115 CB LYS A 8 7.650 -7.694 -11.318 1.00 74.13 C ATOM 116 CG LYS A 8 6.146 -7.783 -11.125 1.00 62.42 C ATOM 117 CD LYS A 8 5.406 -6.845 -12.063 1.00 54.31 C ATOM 118 CE LYS A 8 5.029 -5.545 -11.370 1.00 64.31 C ATOM 119 NZ LYS A 8 3.878 -4.875 -12.036 1.00 3.33 N1+ ATOM 0 H LYS A 8 7.667 -10.130 -11.688 1.00 51.55 H new ATOM 0 HA LYS A 8 7.524 -7.946 -13.450 1.00 1.40 H new ATOM 0 HB2 LYS A 8 8.145 -8.190 -10.483 1.00 74.13 H new ATOM 0 HB3 LYS A 8 7.950 -6.647 -11.289 1.00 74.13 H new ATOM 0 HG2 LYS A 8 5.816 -8.807 -11.299 1.00 62.42 H new ATOM 0 HG3 LYS A 8 5.896 -7.538 -10.093 1.00 62.42 H new ATOM 0 HD2 LYS A 8 6.031 -6.628 -12.930 1.00 54.31 H new ATOM 0 HD3 LYS A 8 4.506 -7.335 -12.433 1.00 54.31 H new ATOM 0 HE2 LYS A 8 4.778 -5.748 -10.329 1.00 64.31 H new ATOM 0 HE3 LYS A 8 5.887 -4.873 -11.366 1.00 64.31 H new ATOM 0 HZ1 LYS A 8 3.652 -3.993 -11.534 1.00 3.33 H new ATOM 0 HZ2 LYS A 8 4.126 -4.658 -13.022 1.00 3.33 H new ATOM 0 HZ3 LYS A 8 3.051 -5.506 -12.017 1.00 3.33 H new ATOM 133 N SER A 9 9.817 -6.616 -13.040 1.00 2.23 N ATOM 134 CA SER A 9 11.159 -6.103 -13.294 1.00 24.10 C ATOM 135 C SER A 9 11.700 -5.368 -12.072 1.00 72.15 C ATOM 136 O SER A 9 11.042 -4.482 -11.524 1.00 12.02 O ATOM 137 CB SER A 9 11.149 -5.167 -14.503 1.00 32.24 C ATOM 138 OG SER A 9 9.954 -4.408 -14.552 1.00 32.31 O ATOM 0 H SER A 9 9.093 -5.899 -12.993 1.00 2.23 H new ATOM 0 HA SER A 9 11.811 -6.950 -13.505 1.00 24.10 H new ATOM 0 HB2 SER A 9 12.007 -4.497 -14.455 1.00 32.24 H new ATOM 0 HB3 SER A 9 11.251 -5.750 -15.419 1.00 32.24 H new ATOM 0 HG SER A 9 9.974 -3.817 -15.333 1.00 32.31 H new ATOM 144 N CYS A 10 12.902 -5.742 -11.648 1.00 31.30 N ATOM 145 CA CYS A 10 13.533 -5.120 -10.491 1.00 0.04 C ATOM 146 C CYS A 10 15.032 -4.943 -10.717 1.00 71.24 C ATOM 147 O CYS A 10 15.608 -5.538 -11.628 1.00 63.40 O ATOM 148 CB CYS A 10 13.294 -5.965 -9.237 1.00 71.41 C ATOM 149 SG CYS A 10 14.237 -7.522 -9.198 1.00 71.51 S ATOM 0 H CYS A 10 13.459 -6.474 -12.089 1.00 31.30 H new ATOM 0 HA CYS A 10 13.085 -4.136 -10.351 1.00 0.04 H new ATOM 0 HB2 CYS A 10 13.553 -5.374 -8.359 1.00 71.41 H new ATOM 0 HB3 CYS A 10 12.231 -6.195 -9.164 1.00 71.41 H new ATOM 154 N VAL A 11 15.659 -4.118 -9.883 1.00 11.35 N ATOM 155 CA VAL A 11 17.090 -3.863 -9.992 1.00 21.30 C ATOM 156 C VAL A 11 17.837 -4.400 -8.777 1.00 12.42 C ATOM 157 O VAL A 11 17.275 -4.566 -7.693 1.00 64.05 O ATOM 158 CB VAL A 11 17.381 -2.358 -10.135 1.00 2.54 C ATOM 159 CG1 VAL A 11 17.095 -1.891 -11.554 1.00 1.43 C ATOM 160 CG2 VAL A 11 16.568 -1.558 -9.129 1.00 21.03 C ATOM 0 H VAL A 11 15.198 -3.615 -9.125 1.00 11.35 H new ATOM 0 HA VAL A 11 17.437 -4.380 -10.887 1.00 21.30 H new ATOM 0 HB VAL A 11 18.438 -2.190 -9.928 1.00 2.54 H new ATOM 0 HG11 VAL A 11 17.306 -0.825 -11.636 1.00 1.43 H new ATOM 0 HG12 VAL A 11 17.726 -2.441 -12.252 1.00 1.43 H new ATOM 0 HG13 VAL A 11 16.047 -2.072 -11.792 1.00 1.43 H new ATOM 0 HG21 VAL A 11 16.787 -0.497 -9.246 1.00 21.03 H new ATOM 0 HG22 VAL A 11 15.505 -1.730 -9.301 1.00 21.03 H new ATOM 0 HG23 VAL A 11 16.828 -1.873 -8.118 1.00 21.03 H new ATOM 170 N PRO A 12 19.137 -4.679 -8.957 1.00 12.43 N ATOM 171 CA PRO A 12 19.990 -5.201 -7.886 1.00 32.44 C ATOM 172 C PRO A 12 20.264 -4.163 -6.804 1.00 74.42 C ATOM 173 O PRO A 12 20.596 -3.016 -7.100 1.00 32.53 O ATOM 174 CB PRO A 12 21.286 -5.570 -8.613 1.00 14.43 C ATOM 175 CG PRO A 12 21.308 -4.691 -9.816 1.00 24.34 C ATOM 176 CD PRO A 12 19.872 -4.507 -10.221 1.00 32.14 C ATOM 0 HA PRO A 12 19.524 -6.037 -7.365 1.00 32.44 H new ATOM 0 HB2 PRO A 12 22.157 -5.398 -7.981 1.00 14.43 H new ATOM 0 HB3 PRO A 12 21.297 -6.624 -8.892 1.00 14.43 H new ATOM 0 HG2 PRO A 12 21.776 -3.733 -9.590 1.00 24.34 H new ATOM 0 HG3 PRO A 12 21.885 -5.146 -10.621 1.00 24.34 H new ATOM 0 HD2 PRO A 12 19.700 -3.522 -10.655 1.00 32.14 H new ATOM 0 HD3 PRO A 12 19.567 -5.242 -10.966 1.00 32.14 H new ATOM 184 N GLY A 13 20.121 -4.572 -5.547 1.00 4.33 N ATOM 185 CA GLY A 13 20.357 -3.664 -4.440 1.00 32.52 C ATOM 186 C GLY A 13 19.070 -3.114 -3.857 1.00 64.23 C ATOM 187 O GLY A 13 19.012 -2.768 -2.677 1.00 14.33 O ATOM 0 H GLY A 13 19.846 -5.516 -5.276 1.00 4.33 H new ATOM 0 HA2 GLY A 13 20.913 -4.184 -3.660 1.00 32.52 H new ATOM 0 HA3 GLY A 13 20.981 -2.837 -4.779 1.00 32.52 H new ATOM 191 N LYS A 14 18.035 -3.031 -4.686 1.00 0.04 N ATOM 192 CA LYS A 14 16.742 -2.519 -4.248 1.00 54.41 C ATOM 193 C LYS A 14 15.919 -3.617 -3.582 1.00 4.00 C ATOM 194 O LYS A 14 15.354 -3.418 -2.508 1.00 23.42 O ATOM 195 CB LYS A 14 15.972 -1.937 -5.435 1.00 54.03 C ATOM 196 CG LYS A 14 16.324 -0.491 -5.740 1.00 64.22 C ATOM 197 CD LYS A 14 17.787 -0.343 -6.122 1.00 44.52 C ATOM 198 CE LYS A 14 18.051 0.989 -6.809 1.00 40.23 C ATOM 199 NZ LYS A 14 18.016 2.126 -5.849 1.00 23.42 N1+ ATOM 0 H LYS A 14 18.067 -3.312 -5.666 1.00 0.04 H new ATOM 0 HA LYS A 14 16.920 -1.730 -3.517 1.00 54.41 H new ATOM 0 HB2 LYS A 14 16.170 -2.544 -6.318 1.00 54.03 H new ATOM 0 HB3 LYS A 14 14.903 -2.007 -5.233 1.00 54.03 H new ATOM 0 HG2 LYS A 14 15.696 -0.126 -6.553 1.00 64.22 H new ATOM 0 HG3 LYS A 14 16.110 0.128 -4.869 1.00 64.22 H new ATOM 0 HD2 LYS A 14 18.407 -0.423 -5.229 1.00 44.52 H new ATOM 0 HD3 LYS A 14 18.076 -1.159 -6.784 1.00 44.52 H new ATOM 0 HE2 LYS A 14 19.024 0.958 -7.299 1.00 40.23 H new ATOM 0 HE3 LYS A 14 17.306 1.149 -7.589 1.00 40.23 H new ATOM 0 HZ1 LYS A 14 18.200 3.015 -6.357 1.00 23.42 H new ATOM 0 HZ2 LYS A 14 17.079 2.172 -5.399 1.00 23.42 H new ATOM 0 HZ3 LYS A 14 18.744 1.987 -5.119 1.00 23.42 H new ATOM 213 N ASN A 15 15.856 -4.776 -4.229 1.00 73.20 N ATOM 214 CA ASN A 15 15.101 -5.907 -3.699 1.00 14.34 C ATOM 215 C ASN A 15 13.635 -5.537 -3.499 1.00 64.14 C ATOM 216 O ASN A 15 13.058 -5.797 -2.444 1.00 51.44 O ATOM 217 CB ASN A 15 15.707 -6.374 -2.373 1.00 54.45 C ATOM 218 CG ASN A 15 16.946 -7.225 -2.573 1.00 41.41 C ATOM 219 OD1 ASN A 15 17.817 -6.896 -3.378 1.00 64.21 O ATOM 220 ND2 ASN A 15 17.031 -8.327 -1.837 1.00 32.42 N ATOM 0 H ASN A 15 16.318 -4.957 -5.120 1.00 73.20 H new ATOM 0 HA ASN A 15 15.156 -6.720 -4.423 1.00 14.34 H new ATOM 0 HB2 ASN A 15 15.960 -5.505 -1.766 1.00 54.45 H new ATOM 0 HB3 ASN A 15 14.963 -6.945 -1.817 1.00 54.45 H new ATOM 0 HD21 ASN A 15 17.842 -8.939 -1.927 1.00 32.42 H new ATOM 0 HD22 ASN A 15 16.285 -8.561 -1.182 1.00 32.42 H new ATOM 227 N GLU A 16 13.040 -4.928 -4.520 1.00 32.33 N ATOM 228 CA GLU A 16 11.640 -4.522 -4.455 1.00 13.41 C ATOM 229 C GLU A 16 10.729 -5.735 -4.295 1.00 64.50 C ATOM 230 O GLU A 16 9.624 -5.629 -3.760 1.00 74.33 O ATOM 231 CB GLU A 16 11.254 -3.742 -5.713 1.00 71.25 C ATOM 232 CG GLU A 16 12.142 -2.538 -5.981 1.00 14.43 C ATOM 233 CD GLU A 16 11.553 -1.597 -7.013 1.00 4.31 C ATOM 234 OE1 GLU A 16 10.476 -1.023 -6.748 1.00 72.13 O1- ATOM 235 OE2 GLU A 16 12.170 -1.434 -8.087 1.00 53.21 O ATOM 0 H GLU A 16 13.504 -4.705 -5.401 1.00 32.33 H new ATOM 0 HA GLU A 16 11.514 -3.878 -3.584 1.00 13.41 H new ATOM 0 HB2 GLU A 16 11.296 -4.412 -6.572 1.00 71.25 H new ATOM 0 HB3 GLU A 16 10.221 -3.407 -5.620 1.00 71.25 H new ATOM 0 HG2 GLU A 16 12.302 -1.995 -5.050 1.00 14.43 H new ATOM 0 HG3 GLU A 16 13.119 -2.881 -6.323 1.00 14.43 H new ATOM 242 N CYS A 17 11.199 -6.887 -4.762 1.00 11.40 N ATOM 243 CA CYS A 17 10.427 -8.120 -4.672 1.00 22.31 C ATOM 244 C CYS A 17 9.951 -8.362 -3.242 1.00 74.41 C ATOM 245 O CYS A 17 10.517 -7.826 -2.289 1.00 72.35 O ATOM 246 CB CYS A 17 11.267 -9.307 -5.148 1.00 4.44 C ATOM 247 SG CYS A 17 11.894 -9.138 -6.851 1.00 32.42 S ATOM 0 H CYS A 17 12.111 -6.992 -5.207 1.00 11.40 H new ATOM 0 HA CYS A 17 9.553 -8.019 -5.315 1.00 22.31 H new ATOM 0 HB2 CYS A 17 12.112 -9.435 -4.472 1.00 4.44 H new ATOM 0 HB3 CYS A 17 10.666 -10.214 -5.082 1.00 4.44 H new ATOM 252 N CYS A 18 8.906 -9.171 -3.102 1.00 55.14 N ATOM 253 CA CYS A 18 8.353 -9.485 -1.790 1.00 24.25 C ATOM 254 C CYS A 18 9.322 -10.340 -0.980 1.00 71.35 C ATOM 255 O CYS A 18 10.249 -10.935 -1.529 1.00 42.53 O ATOM 256 CB CYS A 18 7.015 -10.213 -1.938 1.00 74.34 C ATOM 257 SG CYS A 18 5.744 -9.258 -2.829 1.00 70.23 S ATOM 0 H CYS A 18 8.425 -9.621 -3.881 1.00 55.14 H new ATOM 0 HA CYS A 18 8.193 -8.547 -1.258 1.00 24.25 H new ATOM 0 HB2 CYS A 18 7.181 -11.154 -2.462 1.00 74.34 H new ATOM 0 HB3 CYS A 18 6.638 -10.463 -0.946 1.00 74.34 H new ATOM 262 N SER A 19 9.102 -10.396 0.329 1.00 22.25 N ATOM 263 CA SER A 19 9.958 -11.175 1.216 1.00 43.45 C ATOM 264 C SER A 19 10.043 -12.626 0.752 1.00 70.33 C ATOM 265 O SER A 19 9.025 -13.271 0.504 1.00 11.24 O ATOM 266 CB SER A 19 9.430 -11.116 2.651 1.00 33.12 C ATOM 267 OG SER A 19 10.036 -12.111 3.459 1.00 24.23 O ATOM 0 H SER A 19 8.338 -9.911 0.799 1.00 22.25 H new ATOM 0 HA SER A 19 10.958 -10.743 1.187 1.00 43.45 H new ATOM 0 HB2 SER A 19 9.626 -10.131 3.074 1.00 33.12 H new ATOM 0 HB3 SER A 19 8.349 -11.253 2.650 1.00 33.12 H new ATOM 0 HG SER A 19 9.683 -12.051 4.371 1.00 24.23 H new ATOM 273 N GLY A 20 11.266 -13.135 0.639 1.00 54.32 N ATOM 274 CA GLY A 20 11.463 -14.505 0.204 1.00 63.31 C ATOM 275 C GLY A 20 11.929 -14.597 -1.235 1.00 44.33 C ATOM 276 O GLY A 20 12.488 -15.612 -1.650 1.00 41.02 O ATOM 0 H GLY A 20 12.124 -12.622 0.841 1.00 54.32 H new ATOM 0 HA2 GLY A 20 12.196 -14.986 0.851 1.00 63.31 H new ATOM 0 HA3 GLY A 20 10.529 -15.056 0.316 1.00 63.31 H new ATOM 280 N TYR A 21 11.698 -13.535 -1.999 1.00 22.43 N ATOM 281 CA TYR A 21 12.094 -13.501 -3.401 1.00 33.31 C ATOM 282 C TYR A 21 13.443 -12.809 -3.570 1.00 73.24 C ATOM 283 O TYR A 21 13.773 -11.879 -2.834 1.00 45.31 O ATOM 284 CB TYR A 21 11.032 -12.782 -4.236 1.00 52.44 C ATOM 285 CG TYR A 21 9.716 -13.522 -4.306 1.00 32.41 C ATOM 286 CD1 TYR A 21 8.895 -13.630 -3.191 1.00 11.45 C ATOM 287 CD2 TYR A 21 9.292 -14.116 -5.490 1.00 74.25 C ATOM 288 CE1 TYR A 21 7.692 -14.305 -3.251 1.00 3.33 C ATOM 289 CE2 TYR A 21 8.090 -14.792 -5.559 1.00 54.23 C ATOM 290 CZ TYR A 21 7.293 -14.884 -4.437 1.00 12.33 C ATOM 291 OH TYR A 21 6.095 -15.558 -4.502 1.00 53.32 O ATOM 0 H TYR A 21 11.238 -12.686 -1.670 1.00 22.43 H new ATOM 0 HA TYR A 21 12.187 -14.529 -3.750 1.00 33.31 H new ATOM 0 HB2 TYR A 21 10.860 -11.791 -3.816 1.00 52.44 H new ATOM 0 HB3 TYR A 21 11.413 -12.638 -5.247 1.00 52.44 H new ATOM 0 HD1 TYR A 21 9.203 -13.178 -2.260 1.00 11.45 H new ATOM 0 HD2 TYR A 21 9.914 -14.047 -6.371 1.00 74.25 H new ATOM 0 HE1 TYR A 21 7.067 -14.379 -2.373 1.00 3.33 H new ATOM 0 HE2 TYR A 21 7.775 -15.246 -6.487 1.00 54.23 H new ATOM 0 HH TYR A 21 5.964 -15.905 -5.409 1.00 53.32 H new ATOM 301 N ALA A 22 14.220 -13.269 -4.545 1.00 51.33 N ATOM 302 CA ALA A 22 15.532 -12.694 -4.813 1.00 3.12 C ATOM 303 C ALA A 22 15.535 -11.925 -6.130 1.00 1.44 C ATOM 304 O ALA A 22 14.616 -12.054 -6.938 1.00 35.51 O ATOM 305 CB ALA A 22 16.592 -13.786 -4.834 1.00 41.01 C ATOM 0 H ALA A 22 13.963 -14.039 -5.163 1.00 51.33 H new ATOM 0 HA ALA A 22 15.765 -11.992 -4.012 1.00 3.12 H new ATOM 0 HB1 ALA A 22 17.567 -13.343 -5.035 1.00 41.01 H new ATOM 0 HB2 ALA A 22 16.615 -14.290 -3.868 1.00 41.01 H new ATOM 0 HB3 ALA A 22 16.354 -14.509 -5.614 1.00 41.01 H new ATOM 311 N CYS A 23 16.574 -11.123 -6.338 1.00 21.01 N ATOM 312 CA CYS A 23 16.697 -10.331 -7.556 1.00 23.22 C ATOM 313 C CYS A 23 17.916 -10.763 -8.365 1.00 64.21 C ATOM 314 O CYS A 23 18.996 -10.975 -7.815 1.00 75.42 O ATOM 315 CB CYS A 23 16.800 -8.843 -7.213 1.00 63.31 C ATOM 316 SG CYS A 23 15.238 -7.926 -7.406 1.00 53.32 S ATOM 0 H CYS A 23 17.343 -11.004 -5.679 1.00 21.01 H new ATOM 0 HA CYS A 23 15.805 -10.497 -8.160 1.00 23.22 H new ATOM 0 HB2 CYS A 23 17.144 -8.741 -6.184 1.00 63.31 H new ATOM 0 HB3 CYS A 23 17.558 -8.386 -7.849 1.00 63.31 H new ATOM 321 N SER A 24 17.734 -10.892 -9.675 1.00 62.22 N ATOM 322 CA SER A 24 18.817 -11.302 -10.561 1.00 42.32 C ATOM 323 C SER A 24 19.213 -10.166 -11.499 1.00 4.53 C ATOM 324 O SER A 24 18.451 -9.789 -12.391 1.00 35.33 O ATOM 325 CB SER A 24 18.402 -12.530 -11.375 1.00 23.52 C ATOM 326 OG SER A 24 19.356 -13.570 -11.252 1.00 60.13 O ATOM 0 H SER A 24 16.846 -10.718 -10.147 1.00 62.22 H new ATOM 0 HA SER A 24 19.679 -11.558 -9.945 1.00 42.32 H new ATOM 0 HB2 SER A 24 17.428 -12.883 -11.035 1.00 23.52 H new ATOM 0 HB3 SER A 24 18.293 -12.255 -12.424 1.00 23.52 H new ATOM 0 HG SER A 24 19.067 -14.343 -11.780 1.00 60.13 H new ATOM 332 N SER A 25 20.408 -9.624 -11.292 1.00 53.21 N ATOM 333 CA SER A 25 20.904 -8.528 -12.115 1.00 62.51 C ATOM 334 C SER A 25 21.254 -9.017 -13.517 1.00 52.10 C ATOM 335 O SER A 25 21.516 -8.219 -14.418 1.00 0.11 O ATOM 336 CB SER A 25 22.133 -7.888 -11.465 1.00 3.21 C ATOM 337 OG SER A 25 22.937 -8.864 -10.825 1.00 24.10 O ATOM 0 H SER A 25 21.051 -9.926 -10.561 1.00 53.21 H new ATOM 0 HA SER A 25 20.114 -7.781 -12.195 1.00 62.51 H new ATOM 0 HB2 SER A 25 22.720 -7.368 -12.222 1.00 3.21 H new ATOM 0 HB3 SER A 25 21.816 -7.140 -10.738 1.00 3.21 H new ATOM 0 HG SER A 25 23.717 -8.431 -10.419 1.00 24.10 H new ATOM 343 N ARG A 26 21.256 -10.335 -13.694 1.00 62.31 N ATOM 344 CA ARG A 26 21.575 -10.932 -14.986 1.00 24.03 C ATOM 345 C ARG A 26 20.509 -10.585 -16.022 1.00 71.54 C ATOM 346 O ARG A 26 20.827 -10.172 -17.138 1.00 33.12 O ATOM 347 CB ARG A 26 21.697 -12.450 -14.853 1.00 32.33 C ATOM 348 CG ARG A 26 22.308 -13.121 -16.072 1.00 34.31 C ATOM 349 CD ARG A 26 22.142 -14.632 -16.019 1.00 74.15 C ATOM 350 NE ARG A 26 23.209 -15.273 -15.255 1.00 34.12 N ATOM 351 CZ ARG A 26 24.454 -15.405 -15.700 1.00 62.23 C ATOM 352 NH1 ARG A 26 24.786 -14.943 -16.898 1.00 4.20 N1+ ATOM 353 NH2 ARG A 26 25.370 -16.000 -14.946 1.00 25.53 N ATOM 0 H ARG A 26 21.040 -11.009 -12.959 1.00 62.31 H new ATOM 0 HA ARG A 26 22.529 -10.526 -15.321 1.00 24.03 H new ATOM 0 HB2 ARG A 26 22.305 -12.682 -13.978 1.00 32.33 H new ATOM 0 HB3 ARG A 26 20.708 -12.871 -14.675 1.00 32.33 H new ATOM 0 HG2 ARG A 26 21.837 -12.734 -16.976 1.00 34.31 H new ATOM 0 HG3 ARG A 26 23.368 -12.872 -16.133 1.00 34.31 H new ATOM 0 HD2 ARG A 26 21.179 -14.875 -15.571 1.00 74.15 H new ATOM 0 HD3 ARG A 26 22.132 -15.031 -17.033 1.00 74.15 H new ATOM 0 HE ARG A 26 22.986 -15.639 -14.329 1.00 34.12 H new ATOM 0 HH11 ARG A 26 24.085 -14.485 -17.480 1.00 4.20 H new ATOM 0 HH12 ARG A 26 25.742 -15.046 -17.237 1.00 4.20 H new ATOM 0 HH21 ARG A 26 25.118 -16.356 -14.024 1.00 25.53 H new ATOM 0 HH22 ARG A 26 26.325 -16.101 -15.289 1.00 25.53 H new ATOM 367 N ASP A 27 19.248 -10.756 -15.645 1.00 53.53 N ATOM 368 CA ASP A 27 18.135 -10.462 -16.541 1.00 64.32 C ATOM 369 C ASP A 27 17.288 -9.315 -15.998 1.00 51.53 C ATOM 370 O ASP A 27 16.317 -8.894 -16.626 1.00 70.30 O ATOM 371 CB ASP A 27 17.267 -11.705 -16.737 1.00 24.43 C ATOM 372 CG ASP A 27 17.374 -12.271 -18.140 1.00 71.42 C ATOM 373 OD1 ASP A 27 16.682 -11.756 -19.042 1.00 34.43 O1- ATOM 374 OD2 ASP A 27 18.151 -13.230 -18.335 1.00 61.54 O ATOM 0 H ASP A 27 18.970 -11.097 -14.725 1.00 53.53 H new ATOM 0 HA ASP A 27 18.547 -10.161 -17.504 1.00 64.32 H new ATOM 0 HB2 ASP A 27 17.563 -12.468 -16.017 1.00 24.43 H new ATOM 0 HB3 ASP A 27 16.227 -11.455 -16.528 1.00 24.43 H new ATOM 379 N LYS A 28 17.662 -8.814 -14.826 1.00 24.22 N ATOM 380 CA LYS A 28 16.939 -7.716 -14.196 1.00 42.13 C ATOM 381 C LYS A 28 15.481 -8.093 -13.954 1.00 72.43 C ATOM 382 O LYS A 28 14.568 -7.375 -14.363 1.00 12.12 O ATOM 383 CB LYS A 28 17.015 -6.461 -15.070 1.00 42.20 C ATOM 384 CG LYS A 28 18.299 -5.672 -14.891 1.00 61.11 C ATOM 385 CD LYS A 28 19.461 -6.324 -15.620 1.00 63.24 C ATOM 386 CE LYS A 28 20.763 -5.575 -15.379 1.00 34.52 C ATOM 387 NZ LYS A 28 20.718 -4.193 -15.933 1.00 25.10 N1+ ATOM 0 H LYS A 28 18.463 -9.152 -14.292 1.00 24.22 H new ATOM 0 HA LYS A 28 17.407 -7.510 -13.233 1.00 42.13 H new ATOM 0 HB2 LYS A 28 16.920 -6.751 -16.116 1.00 42.20 H new ATOM 0 HB3 LYS A 28 16.167 -5.816 -14.839 1.00 42.20 H new ATOM 0 HG2 LYS A 28 18.158 -4.657 -15.263 1.00 61.11 H new ATOM 0 HG3 LYS A 28 18.533 -5.592 -13.829 1.00 61.11 H new ATOM 0 HD2 LYS A 28 19.567 -7.356 -15.287 1.00 63.24 H new ATOM 0 HD3 LYS A 28 19.250 -6.354 -16.689 1.00 63.24 H new ATOM 0 HE2 LYS A 28 20.964 -5.531 -14.309 1.00 34.52 H new ATOM 0 HE3 LYS A 28 21.587 -6.123 -15.836 1.00 34.52 H new ATOM 0 HZ1 LYS A 28 21.663 -3.763 -15.871 1.00 25.10 H new ATOM 0 HZ2 LYS A 28 20.418 -4.228 -16.928 1.00 25.10 H new ATOM 0 HZ3 LYS A 28 20.041 -3.622 -15.387 1.00 25.10 H new ATOM 401 N TRP A 29 15.270 -9.222 -13.287 1.00 31.41 N ATOM 402 CA TRP A 29 13.922 -9.693 -12.990 1.00 42.43 C ATOM 403 C TRP A 29 13.832 -10.216 -11.561 1.00 31.51 C ATOM 404 O TRP A 29 14.789 -10.122 -10.792 1.00 3.13 O ATOM 405 CB TRP A 29 13.514 -10.790 -13.975 1.00 32.13 C ATOM 406 CG TRP A 29 14.510 -11.907 -14.067 1.00 73.24 C ATOM 407 CD1 TRP A 29 15.496 -12.202 -13.169 1.00 40.14 C ATOM 408 CD2 TRP A 29 14.617 -12.875 -15.116 1.00 44.13 C ATOM 409 NE1 TRP A 29 16.209 -13.295 -13.596 1.00 31.43 N ATOM 410 CE2 TRP A 29 15.689 -13.727 -14.788 1.00 72.32 C ATOM 411 CE3 TRP A 29 13.911 -13.107 -16.299 1.00 30.31 C ATOM 412 CZ2 TRP A 29 16.070 -14.791 -15.601 1.00 63.02 C ATOM 413 CZ3 TRP A 29 14.290 -14.163 -17.105 1.00 21.22 C ATOM 414 CH2 TRP A 29 15.361 -14.995 -16.754 1.00 64.04 C ATOM 0 H TRP A 29 16.014 -9.828 -12.942 1.00 31.41 H new ATOM 0 HA TRP A 29 13.238 -8.851 -13.093 1.00 42.43 H new ATOM 0 HB2 TRP A 29 12.549 -11.197 -13.674 1.00 32.13 H new ATOM 0 HB3 TRP A 29 13.380 -10.350 -14.963 1.00 32.13 H new ATOM 0 HD1 TRP A 29 15.687 -11.656 -12.257 1.00 40.14 H new ATOM 0 HE1 TRP A 29 16.998 -13.717 -13.106 1.00 31.43 H new ATOM 0 HE3 TRP A 29 13.083 -12.472 -16.579 1.00 30.31 H new ATOM 0 HZ2 TRP A 29 16.896 -15.433 -15.331 1.00 63.02 H new ATOM 0 HZ3 TRP A 29 13.751 -14.350 -18.022 1.00 21.22 H new ATOM 0 HH2 TRP A 29 15.632 -15.813 -17.405 1.00 64.04 H new ATOM 425 N CYS A 30 12.675 -10.770 -11.211 1.00 44.54 N ATOM 426 CA CYS A 30 12.460 -11.309 -9.873 1.00 1.53 C ATOM 427 C CYS A 30 12.731 -12.810 -9.842 1.00 31.32 C ATOM 428 O CYS A 30 12.791 -13.464 -10.883 1.00 74.25 O ATOM 429 CB CYS A 30 11.027 -11.029 -9.413 1.00 64.32 C ATOM 430 SG CYS A 30 10.829 -9.454 -8.519 1.00 55.01 S ATOM 0 H CYS A 30 11.873 -10.857 -11.835 1.00 44.54 H new ATOM 0 HA CYS A 30 13.156 -10.818 -9.193 1.00 1.53 H new ATOM 0 HB2 CYS A 30 10.371 -11.025 -10.284 1.00 64.32 H new ATOM 0 HB3 CYS A 30 10.697 -11.844 -8.769 1.00 64.32 H new ATOM 435 N LYS A 31 12.894 -13.351 -8.638 1.00 1.34 N ATOM 436 CA LYS A 31 13.157 -14.775 -8.469 1.00 53.31 C ATOM 437 C LYS A 31 12.421 -15.323 -7.251 1.00 30.41 C ATOM 438 O LYS A 31 12.150 -14.594 -6.297 1.00 2.12 O ATOM 439 CB LYS A 31 14.661 -15.023 -8.323 1.00 64.22 C ATOM 440 CG LYS A 31 15.496 -14.337 -9.390 1.00 62.34 C ATOM 441 CD LYS A 31 15.296 -14.978 -10.753 1.00 21.52 C ATOM 442 CE LYS A 31 16.476 -15.858 -11.134 1.00 41.12 C ATOM 443 NZ LYS A 31 16.216 -17.294 -10.839 1.00 11.43 N1+ ATOM 0 H LYS A 31 12.848 -12.824 -7.766 1.00 1.34 H new ATOM 0 HA LYS A 31 12.793 -15.294 -9.356 1.00 53.31 H new ATOM 0 HB2 LYS A 31 14.984 -14.676 -7.342 1.00 64.22 H new ATOM 0 HB3 LYS A 31 14.849 -16.096 -8.360 1.00 64.22 H new ATOM 0 HG2 LYS A 31 15.228 -13.282 -9.440 1.00 62.34 H new ATOM 0 HG3 LYS A 31 16.550 -14.385 -9.115 1.00 62.34 H new ATOM 0 HD2 LYS A 31 14.384 -15.574 -10.745 1.00 21.52 H new ATOM 0 HD3 LYS A 31 15.162 -14.201 -11.506 1.00 21.52 H new ATOM 0 HE2 LYS A 31 16.690 -15.739 -12.196 1.00 41.12 H new ATOM 0 HE3 LYS A 31 17.363 -15.531 -10.591 1.00 41.12 H new ATOM 0 HZ1 LYS A 31 17.044 -17.860 -11.113 1.00 11.43 H new ATOM 0 HZ2 LYS A 31 16.037 -17.412 -9.821 1.00 11.43 H new ATOM 0 HZ3 LYS A 31 15.385 -17.614 -11.376 1.00 11.43 H new ATOM 457 N VAL A 32 12.102 -16.613 -7.288 1.00 34.04 N ATOM 458 CA VAL A 32 11.399 -17.259 -6.187 1.00 65.25 C ATOM 459 C VAL A 32 12.081 -18.564 -5.791 1.00 2.32 C ATOM 460 O VAL A 32 12.381 -19.404 -6.640 1.00 22.20 O ATOM 461 CB VAL A 32 9.931 -17.550 -6.551 1.00 73.43 C ATOM 462 CG1 VAL A 32 9.852 -18.478 -7.753 1.00 11.10 C ATOM 463 CG2 VAL A 32 9.194 -18.143 -5.359 1.00 60.31 C ATOM 0 H VAL A 32 12.320 -17.231 -8.069 1.00 34.04 H new ATOM 0 HA VAL A 32 11.426 -16.567 -5.345 1.00 65.25 H new ATOM 0 HB VAL A 32 9.448 -16.610 -6.817 1.00 73.43 H new ATOM 0 HG11 VAL A 32 8.807 -18.672 -7.995 1.00 11.10 H new ATOM 0 HG12 VAL A 32 10.341 -18.010 -8.607 1.00 11.10 H new ATOM 0 HG13 VAL A 32 10.351 -19.419 -7.520 1.00 11.10 H new ATOM 0 HG21 VAL A 32 8.158 -18.342 -5.634 1.00 60.31 H new ATOM 0 HG22 VAL A 32 9.676 -19.074 -5.060 1.00 60.31 H new ATOM 0 HG23 VAL A 32 9.219 -17.438 -4.528 1.00 60.31 H new ATOM 473 N LEU A 33 12.322 -18.729 -4.494 1.00 35.50 N ATOM 474 CA LEU A 33 12.969 -19.933 -3.984 1.00 75.13 C ATOM 475 C LEU A 33 12.070 -21.152 -4.165 1.00 13.13 C ATOM 476 O LEU A 33 10.926 -21.167 -3.709 1.00 43.41 O ATOM 477 CB LEU A 33 13.320 -19.759 -2.505 1.00 4.12 C ATOM 478 CG LEU A 33 14.154 -18.527 -2.154 1.00 42.40 C ATOM 479 CD1 LEU A 33 13.896 -18.100 -0.717 1.00 61.02 C ATOM 480 CD2 LEU A 33 15.634 -18.805 -2.372 1.00 62.44 C ATOM 0 H LEU A 33 12.079 -18.045 -3.778 1.00 35.50 H new ATOM 0 HA LEU A 33 13.885 -20.093 -4.552 1.00 75.13 H new ATOM 0 HB2 LEU A 33 12.392 -19.720 -1.934 1.00 4.12 H new ATOM 0 HB3 LEU A 33 13.861 -20.646 -2.174 1.00 4.12 H new ATOM 0 HG LEU A 33 13.857 -17.711 -2.813 1.00 42.40 H new ATOM 0 HD11 LEU A 33 14.498 -17.222 -0.485 1.00 61.02 H new ATOM 0 HD12 LEU A 33 12.840 -17.859 -0.593 1.00 61.02 H new ATOM 0 HD13 LEU A 33 14.165 -18.913 -0.042 1.00 61.02 H new ATOM 0 HD21 LEU A 33 16.212 -17.917 -2.117 1.00 62.44 H new ATOM 0 HD22 LEU A 33 15.945 -19.635 -1.738 1.00 62.44 H new ATOM 0 HD23 LEU A 33 15.806 -19.062 -3.417 1.00 62.44 H new