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+ -133:sc= 0.62 (180deg=-2.13!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 41:sc= 0.239 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=-1.1) 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 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 3.914 -4.678 -3.921 1.00 61.14 N ATOM 29 CA CYS A 3 5.306 -5.073 -4.101 1.00 54.52 C ATOM 30 C CYS A 3 5.482 -5.876 -5.387 1.00 4.43 C ATOM 31 O CYS A 3 4.519 -6.418 -5.931 1.00 45.13 O ATOM 32 CB CYS A 3 5.781 -5.898 -2.903 1.00 25.33 C ATOM 33 SG CYS A 3 4.907 -7.482 -2.695 1.00 61.41 S ATOM 0 HA CYS A 3 5.909 -4.168 -4.174 1.00 54.52 H new ATOM 0 HB2 CYS A 3 6.847 -6.096 -3.012 1.00 25.33 H new ATOM 0 HB3 CYS A 3 5.658 -5.306 -1.996 1.00 25.33 H new ATOM 38 N LYS A 4 6.719 -5.949 -5.867 1.00 51.35 N ATOM 39 CA LYS A 4 7.024 -6.687 -7.087 1.00 63.21 C ATOM 40 C LYS A 4 6.532 -8.127 -6.989 1.00 14.51 C ATOM 41 O LYS A 4 6.063 -8.564 -5.939 1.00 75.33 O ATOM 42 CB LYS A 4 8.530 -6.668 -7.356 1.00 74.44 C ATOM 43 CG LYS A 4 8.943 -5.685 -8.438 1.00 52.44 C ATOM 44 CD LYS A 4 8.512 -4.268 -8.097 1.00 1.14 C ATOM 45 CE LYS A 4 9.058 -3.263 -9.100 1.00 12.25 C ATOM 46 NZ LYS A 4 10.546 -3.284 -9.152 1.00 43.31 N1+ ATOM 0 H LYS A 4 7.527 -5.506 -5.429 1.00 51.35 H new ATOM 0 HA LYS A 4 6.507 -6.201 -7.915 1.00 63.21 H new ATOM 0 HB2 LYS A 4 9.052 -6.419 -6.432 1.00 74.44 H new ATOM 0 HB3 LYS A 4 8.852 -7.669 -7.644 1.00 74.44 H new ATOM 0 HG2 LYS A 4 10.025 -5.716 -8.566 1.00 52.44 H new ATOM 0 HG3 LYS A 4 8.501 -5.982 -9.389 1.00 52.44 H new ATOM 0 HD2 LYS A 4 7.424 -4.212 -8.080 1.00 1.14 H new ATOM 0 HD3 LYS A 4 8.860 -4.011 -7.097 1.00 1.14 H new ATOM 0 HE2 LYS A 4 8.657 -3.483 -10.089 1.00 12.25 H new ATOM 0 HE3 LYS A 4 8.718 -2.262 -8.833 1.00 12.25 H new ATOM 0 HZ1 LYS A 4 10.908 -2.310 -9.116 1.00 43.31 H new ATOM 0 HZ2 LYS A 4 10.914 -3.821 -8.341 1.00 43.31 H new ATOM 0 HZ3 LYS A 4 10.856 -3.736 -10.036 1.00 43.31 H new ATOM 60 N GLY A 5 6.643 -8.862 -8.092 1.00 61.21 N ATOM 61 CA GLY A 5 6.206 -10.246 -8.109 1.00 24.52 C ATOM 62 C GLY A 5 7.343 -11.209 -8.392 1.00 12.03 C ATOM 63 O GLY A 5 8.389 -11.153 -7.744 1.00 44.11 O ATOM 0 H GLY A 5 7.028 -8.523 -8.974 1.00 61.21 H new ATOM 0 HA2 GLY A 5 5.755 -10.493 -7.148 1.00 24.52 H new ATOM 0 HA3 GLY A 5 5.432 -10.370 -8.866 1.00 24.52 H new ATOM 67 N PHE A 6 7.137 -12.096 -9.360 1.00 74.41 N ATOM 68 CA PHE A 6 8.153 -13.077 -9.725 1.00 14.12 C ATOM 69 C PHE A 6 8.678 -12.818 -11.134 1.00 20.32 C ATOM 70 O PHE A 6 9.850 -13.055 -11.424 1.00 30.10 O ATOM 71 CB PHE A 6 7.579 -14.493 -9.634 1.00 62.42 C ATOM 72 CG PHE A 6 8.491 -15.547 -10.195 1.00 64.14 C ATOM 73 CD1 PHE A 6 9.827 -15.589 -9.831 1.00 22.52 C ATOM 74 CD2 PHE A 6 8.012 -16.493 -11.085 1.00 43.12 C ATOM 75 CE1 PHE A 6 10.669 -16.556 -10.346 1.00 21.53 C ATOM 76 CE2 PHE A 6 8.848 -17.463 -11.604 1.00 4.40 C ATOM 77 CZ PHE A 6 10.178 -17.496 -11.233 1.00 31.41 C ATOM 0 H PHE A 6 6.277 -12.156 -9.905 1.00 74.41 H new ATOM 0 HA PHE A 6 8.983 -12.982 -9.025 1.00 14.12 H new ATOM 0 HB2 PHE A 6 7.368 -14.725 -8.590 1.00 62.42 H new ATOM 0 HB3 PHE A 6 6.628 -14.526 -10.166 1.00 62.42 H new ATOM 0 HD1 PHE A 6 10.215 -14.858 -9.137 1.00 22.52 H new ATOM 0 HD2 PHE A 6 6.972 -16.473 -11.377 1.00 43.12 H new ATOM 0 HE1 PHE A 6 11.709 -16.577 -10.056 1.00 21.53 H new ATOM 0 HE2 PHE A 6 8.462 -18.194 -12.299 1.00 4.40 H new ATOM 0 HZ PHE A 6 10.833 -18.255 -11.635 1.00 31.41 H new ATOM 87 N TRP A 7 7.802 -12.330 -12.004 1.00 11.32 N ATOM 88 CA TRP A 7 8.176 -12.040 -13.384 1.00 4.43 C ATOM 89 C TRP A 7 8.338 -10.539 -13.599 1.00 5.24 C ATOM 90 O TRP A 7 8.596 -10.086 -14.714 1.00 41.31 O ATOM 91 CB TRP A 7 7.126 -12.596 -14.347 1.00 72.42 C ATOM 92 CG TRP A 7 5.839 -11.828 -14.331 1.00 54.44 C ATOM 93 CD1 TRP A 7 4.797 -11.993 -13.463 1.00 11.44 C ATOM 94 CD2 TRP A 7 5.458 -10.775 -15.223 1.00 32.22 C ATOM 95 NE1 TRP A 7 3.791 -11.107 -13.764 1.00 40.53 N ATOM 96 CE2 TRP A 7 4.172 -10.348 -14.839 1.00 53.24 C ATOM 97 CE3 TRP A 7 6.077 -10.151 -16.308 1.00 11.41 C ATOM 98 CZ2 TRP A 7 3.497 -9.326 -15.502 1.00 5.53 C ATOM 99 CZ3 TRP A 7 5.407 -9.137 -16.967 1.00 41.22 C ATOM 100 CH2 TRP A 7 4.128 -8.733 -16.561 1.00 75.31 C ATOM 0 H TRP A 7 6.828 -12.127 -11.779 1.00 11.32 H new ATOM 0 HA TRP A 7 9.133 -12.522 -13.584 1.00 4.43 H new ATOM 0 HB2 TRP A 7 7.532 -12.590 -15.359 1.00 72.42 H new ATOM 0 HB3 TRP A 7 6.923 -13.636 -14.091 1.00 72.42 H new ATOM 0 HD1 TRP A 7 4.768 -12.713 -12.659 1.00 11.44 H new ATOM 0 HE1 TRP A 7 2.904 -11.027 -13.267 1.00 40.53 H new ATOM 0 HE3 TRP A 7 7.063 -10.455 -16.627 1.00 11.41 H new ATOM 0 HZ2 TRP A 7 2.511 -9.013 -15.191 1.00 5.53 H new ATOM 0 HZ3 TRP A 7 5.877 -8.649 -17.808 1.00 41.22 H new ATOM 0 HH2 TRP A 7 3.630 -7.937 -17.095 1.00 75.31 H new ATOM 111 N LYS A 8 8.182 -9.771 -12.526 1.00 51.55 N ATOM 112 CA LYS A 8 8.313 -8.321 -12.596 1.00 1.40 C ATOM 113 C LYS A 8 9.759 -7.917 -12.862 1.00 33.31 C ATOM 114 O LYS A 8 10.652 -8.763 -12.906 1.00 34.14 O ATOM 115 CB LYS A 8 7.824 -7.681 -11.294 1.00 74.13 C ATOM 116 CG LYS A 8 6.312 -7.587 -11.193 1.00 62.42 C ATOM 117 CD LYS A 8 5.734 -6.695 -12.280 1.00 54.31 C ATOM 118 CE LYS A 8 4.303 -6.287 -11.964 1.00 64.31 C ATOM 119 NZ LYS A 8 4.250 -5.091 -11.078 1.00 3.33 N1+ ATOM 0 H LYS A 8 7.964 -10.130 -11.596 1.00 51.55 H new ATOM 0 HA LYS A 8 7.698 -7.965 -13.422 1.00 1.40 H new ATOM 0 HB2 LYS A 8 8.201 -8.260 -10.451 1.00 74.13 H new ATOM 0 HB3 LYS A 8 8.248 -6.681 -11.209 1.00 74.13 H new ATOM 0 HG2 LYS A 8 5.879 -8.584 -11.271 1.00 62.42 H new ATOM 0 HG3 LYS A 8 6.036 -7.195 -10.214 1.00 62.42 H new ATOM 0 HD2 LYS A 8 6.352 -5.804 -12.388 1.00 54.31 H new ATOM 0 HD3 LYS A 8 5.761 -7.219 -13.235 1.00 54.31 H new ATOM 0 HE2 LYS A 8 3.772 -6.075 -12.892 1.00 64.31 H new ATOM 0 HE3 LYS A 8 3.786 -7.118 -11.484 1.00 64.31 H new ATOM 0 HZ1 LYS A 8 3.258 -4.845 -10.886 1.00 3.33 H new ATOM 0 HZ2 LYS A 8 4.734 -5.301 -10.182 1.00 3.33 H new ATOM 0 HZ3 LYS A 8 4.721 -4.291 -11.547 1.00 3.33 H new ATOM 133 N SER A 9 9.983 -6.619 -13.037 1.00 2.23 N ATOM 134 CA SER A 9 11.321 -6.102 -13.302 1.00 24.10 C ATOM 135 C SER A 9 11.855 -5.334 -12.096 1.00 72.15 C ATOM 136 O SER A 9 11.299 -4.309 -11.702 1.00 12.02 O ATOM 137 CB SER A 9 11.307 -5.195 -14.533 1.00 32.24 C ATOM 138 OG SER A 9 10.311 -4.194 -14.418 1.00 32.31 O ATOM 0 H SER A 9 9.255 -5.905 -13.000 1.00 2.23 H new ATOM 0 HA SER A 9 11.980 -6.949 -13.493 1.00 24.10 H new ATOM 0 HB2 SER A 9 12.284 -4.728 -14.655 1.00 32.24 H new ATOM 0 HB3 SER A 9 11.125 -5.792 -15.427 1.00 32.24 H new ATOM 0 HG SER A 9 10.296 -3.851 -13.500 1.00 32.31 H new ATOM 144 N CYS A 10 12.939 -5.838 -11.514 1.00 31.30 N ATOM 145 CA CYS A 10 13.549 -5.203 -10.354 1.00 0.04 C ATOM 146 C CYS A 10 15.046 -5.002 -10.567 1.00 71.24 C ATOM 147 O CYS A 10 15.677 -5.726 -11.339 1.00 63.40 O ATOM 148 CB CYS A 10 13.311 -6.045 -9.099 1.00 71.41 C ATOM 149 SG CYS A 10 14.286 -7.583 -9.041 1.00 71.51 S ATOM 0 H CYS A 10 13.412 -6.685 -11.828 1.00 31.30 H new ATOM 0 HA CYS A 10 13.084 -4.226 -10.222 1.00 0.04 H new ATOM 0 HB2 CYS A 10 13.547 -5.444 -8.221 1.00 71.41 H new ATOM 0 HB3 CYS A 10 12.252 -6.296 -9.038 1.00 71.41 H new ATOM 154 N VAL A 11 15.611 -4.014 -9.880 1.00 11.35 N ATOM 155 CA VAL A 11 17.033 -3.719 -9.993 1.00 21.30 C ATOM 156 C VAL A 11 17.814 -4.320 -8.830 1.00 12.42 C ATOM 157 O VAL A 11 17.282 -4.543 -7.742 1.00 64.05 O ATOM 158 CB VAL A 11 17.289 -2.201 -10.040 1.00 2.54 C ATOM 159 CG1 VAL A 11 16.814 -1.619 -11.362 1.00 1.43 C ATOM 160 CG2 VAL A 11 16.608 -1.510 -8.868 1.00 21.03 C ATOM 0 H VAL A 11 15.104 -3.404 -9.239 1.00 11.35 H new ATOM 0 HA VAL A 11 17.376 -4.167 -10.926 1.00 21.30 H new ATOM 0 HB VAL A 11 18.362 -2.029 -9.961 1.00 2.54 H new ATOM 0 HG11 VAL A 11 17.003 -0.546 -11.376 1.00 1.43 H new ATOM 0 HG12 VAL A 11 17.352 -2.093 -12.183 1.00 1.43 H new ATOM 0 HG13 VAL A 11 15.745 -1.800 -11.476 1.00 1.43 H new ATOM 0 HG21 VAL A 11 16.799 -0.438 -8.917 1.00 21.03 H new ATOM 0 HG22 VAL A 11 15.534 -1.690 -8.914 1.00 21.03 H new ATOM 0 HG23 VAL A 11 17.002 -1.907 -7.933 1.00 21.03 H new ATOM 170 N PRO A 12 19.108 -4.588 -9.060 1.00 12.43 N ATOM 171 CA PRO A 12 19.990 -5.165 -8.043 1.00 32.44 C ATOM 172 C PRO A 12 20.294 -4.185 -6.914 1.00 74.42 C ATOM 173 O PRO A 12 20.646 -3.032 -7.158 1.00 32.53 O ATOM 174 CB PRO A 12 21.265 -5.492 -8.823 1.00 14.43 C ATOM 175 CG PRO A 12 21.256 -4.550 -9.977 1.00 24.34 C ATOM 176 CD PRO A 12 19.809 -4.346 -10.333 1.00 32.14 C ATOM 0 HA PRO A 12 19.538 -6.029 -7.556 1.00 32.44 H new ATOM 0 HB2 PRO A 12 22.153 -5.354 -8.206 1.00 14.43 H new ATOM 0 HB3 PRO A 12 21.269 -6.529 -9.159 1.00 14.43 H new ATOM 0 HG2 PRO A 12 21.730 -3.605 -9.713 1.00 24.34 H new ATOM 0 HG3 PRO A 12 21.811 -4.960 -10.820 1.00 24.34 H new ATOM 0 HD2 PRO A 12 19.625 -3.339 -10.708 1.00 32.14 H new ATOM 0 HD3 PRO A 12 19.484 -5.039 -11.109 1.00 32.14 H new ATOM 184 N GLY A 13 20.154 -4.651 -5.677 1.00 4.33 N ATOM 185 CA GLY A 13 20.417 -3.803 -4.530 1.00 32.52 C ATOM 186 C GLY A 13 19.147 -3.246 -3.917 1.00 64.23 C ATOM 187 O GLY A 13 19.144 -2.808 -2.766 1.00 14.33 O ATOM 0 H GLY A 13 19.863 -5.602 -5.449 1.00 4.33 H new ATOM 0 HA2 GLY A 13 20.960 -4.374 -3.777 1.00 32.52 H new ATOM 0 HA3 GLY A 13 21.063 -2.979 -4.832 1.00 32.52 H new ATOM 191 N LYS A 14 18.065 -3.261 -4.687 1.00 0.04 N ATOM 192 CA LYS A 14 16.783 -2.754 -4.215 1.00 54.41 C ATOM 193 C LYS A 14 15.957 -3.867 -3.578 1.00 4.00 C ATOM 194 O LYS A 14 15.466 -3.726 -2.459 1.00 23.42 O ATOM 195 CB LYS A 14 16.003 -2.124 -5.371 1.00 54.03 C ATOM 196 CG LYS A 14 16.363 -0.671 -5.628 1.00 64.22 C ATOM 197 CD LYS A 14 15.241 0.064 -6.341 1.00 44.52 C ATOM 198 CE LYS A 14 15.740 1.343 -6.996 1.00 40.23 C ATOM 199 NZ LYS A 14 14.622 2.269 -7.330 1.00 23.42 N1+ ATOM 0 H LYS A 14 18.051 -3.619 -5.642 1.00 0.04 H new ATOM 0 HA LYS A 14 16.979 -1.993 -3.459 1.00 54.41 H new ATOM 0 HB2 LYS A 14 16.185 -2.700 -6.278 1.00 54.03 H new ATOM 0 HB3 LYS A 14 14.936 -2.193 -5.159 1.00 54.03 H new ATOM 0 HG2 LYS A 14 16.579 -0.176 -4.681 1.00 64.22 H new ATOM 0 HG3 LYS A 14 17.271 -0.621 -6.229 1.00 64.22 H new ATOM 0 HD2 LYS A 14 14.802 -0.586 -7.098 1.00 44.52 H new ATOM 0 HD3 LYS A 14 14.451 0.303 -5.629 1.00 44.52 H new ATOM 0 HE2 LYS A 14 16.439 1.845 -6.327 1.00 40.23 H new ATOM 0 HE3 LYS A 14 16.290 1.095 -7.904 1.00 40.23 H new ATOM 0 HZ1 LYS A 14 15.004 3.128 -7.774 1.00 23.42 H new ATOM 0 HZ2 LYS A 14 13.968 1.800 -7.989 1.00 23.42 H new ATOM 0 HZ3 LYS A 14 14.113 2.526 -6.460 1.00 23.42 H new ATOM 213 N ASN A 15 15.812 -4.975 -4.299 1.00 73.20 N ATOM 214 CA ASN A 15 15.047 -6.113 -3.803 1.00 14.34 C ATOM 215 C ASN A 15 13.594 -5.724 -3.548 1.00 64.14 C ATOM 216 O ASN A 15 13.041 -6.013 -2.488 1.00 51.44 O ATOM 217 CB ASN A 15 15.674 -6.655 -2.518 1.00 54.45 C ATOM 218 CG ASN A 15 17.140 -7.003 -2.692 1.00 41.41 C ATOM 219 OD1 ASN A 15 17.539 -7.563 -3.714 1.00 64.21 O ATOM 220 ND2 ASN A 15 17.949 -6.675 -1.692 1.00 32.42 N ATOM 0 H ASN A 15 16.214 -5.108 -5.227 1.00 73.20 H new ATOM 0 HA ASN A 15 15.067 -6.891 -4.566 1.00 14.34 H new ATOM 0 HB2 ASN A 15 15.571 -5.913 -1.726 1.00 54.45 H new ATOM 0 HB3 ASN A 15 15.128 -7.542 -2.197 1.00 54.45 H new ATOM 0 HD21 ASN A 15 18.945 -6.886 -1.752 1.00 32.42 H new ATOM 0 HD22 ASN A 15 17.574 -6.212 -0.864 1.00 32.42 H new ATOM 227 N GLU A 16 12.982 -5.066 -4.529 1.00 32.33 N ATOM 228 CA GLU A 16 11.594 -4.637 -4.409 1.00 13.41 C ATOM 229 C GLU A 16 10.665 -5.836 -4.247 1.00 64.50 C ATOM 230 O GLU A 16 9.577 -5.722 -3.683 1.00 74.33 O ATOM 231 CB GLU A 16 11.182 -3.821 -5.637 1.00 71.25 C ATOM 232 CG GLU A 16 12.011 -2.563 -5.838 1.00 14.43 C ATOM 233 CD GLU A 16 11.257 -1.482 -6.589 1.00 4.31 C ATOM 234 OE1 GLU A 16 10.022 -1.402 -6.430 1.00 72.13 O1- ATOM 235 OE2 GLU A 16 11.905 -0.717 -7.334 1.00 53.21 O ATOM 0 H GLU A 16 13.425 -4.819 -5.414 1.00 32.33 H new ATOM 0 HA GLU A 16 11.509 -4.012 -3.520 1.00 13.41 H new ATOM 0 HB2 GLU A 16 11.267 -4.448 -6.525 1.00 71.25 H new ATOM 0 HB3 GLU A 16 10.132 -3.543 -5.543 1.00 71.25 H new ATOM 0 HG2 GLU A 16 12.321 -2.177 -4.867 1.00 14.43 H new ATOM 0 HG3 GLU A 16 12.919 -2.814 -6.385 1.00 14.43 H new ATOM 242 N CYS A 17 11.102 -6.987 -4.747 1.00 11.40 N ATOM 243 CA CYS A 17 10.313 -8.210 -4.660 1.00 22.31 C ATOM 244 C CYS A 17 9.867 -8.468 -3.222 1.00 74.41 C ATOM 245 O CYS A 17 10.509 -8.019 -2.272 1.00 72.35 O ATOM 246 CB CYS A 17 11.119 -9.402 -5.177 1.00 4.44 C ATOM 247 SG CYS A 17 11.749 -9.193 -6.874 1.00 32.42 S ATOM 0 H CYS A 17 12.000 -7.098 -5.218 1.00 11.40 H new ATOM 0 HA CYS A 17 9.426 -8.085 -5.281 1.00 22.31 H new ATOM 0 HB2 CYS A 17 11.961 -9.576 -4.507 1.00 4.44 H new ATOM 0 HB3 CYS A 17 10.493 -10.294 -5.140 1.00 4.44 H new ATOM 252 N CYS A 18 8.765 -9.194 -3.072 1.00 55.14 N ATOM 253 CA CYS A 18 8.233 -9.513 -1.753 1.00 24.25 C ATOM 254 C CYS A 18 9.218 -10.368 -0.961 1.00 71.35 C ATOM 255 O CYS A 18 10.111 -10.994 -1.532 1.00 42.53 O ATOM 256 CB CYS A 18 6.895 -10.245 -1.883 1.00 74.34 C ATOM 257 SG CYS A 18 5.647 -9.345 -2.856 1.00 70.23 S ATOM 0 H CYS A 18 8.222 -9.573 -3.848 1.00 55.14 H new ATOM 0 HA CYS A 18 8.077 -8.578 -1.216 1.00 24.25 H new ATOM 0 HB2 CYS A 18 7.068 -11.217 -2.345 1.00 74.34 H new ATOM 0 HB3 CYS A 18 6.497 -10.432 -0.886 1.00 74.34 H new ATOM 262 N SER A 19 9.049 -10.388 0.357 1.00 22.25 N ATOM 263 CA SER A 19 9.925 -11.162 1.229 1.00 43.45 C ATOM 264 C SER A 19 10.020 -12.610 0.757 1.00 70.33 C ATOM 265 O SER A 19 9.007 -13.249 0.473 1.00 11.24 O ATOM 266 CB SER A 19 9.416 -11.117 2.670 1.00 33.12 C ATOM 267 OG SER A 19 10.421 -11.529 3.580 1.00 24.23 O ATOM 0 H SER A 19 8.313 -9.877 0.845 1.00 22.25 H new ATOM 0 HA SER A 19 10.920 -10.718 1.189 1.00 43.45 H new ATOM 0 HB2 SER A 19 9.094 -10.105 2.913 1.00 33.12 H new ATOM 0 HB3 SER A 19 8.543 -11.762 2.771 1.00 33.12 H new ATOM 0 HG SER A 19 10.071 -11.489 4.494 1.00 24.23 H new ATOM 273 N GLY A 20 11.245 -13.120 0.674 1.00 54.32 N ATOM 274 CA GLY A 20 11.451 -14.488 0.236 1.00 63.31 C ATOM 275 C GLY A 20 11.920 -14.571 -1.203 1.00 44.33 C ATOM 276 O GLY A 20 12.472 -15.588 -1.626 1.00 41.02 O ATOM 0 H GLY A 20 12.098 -12.610 0.902 1.00 54.32 H new ATOM 0 HA2 GLY A 20 12.186 -14.967 0.883 1.00 63.31 H new ATOM 0 HA3 GLY A 20 10.520 -15.045 0.344 1.00 63.31 H new ATOM 280 N TYR A 21 11.702 -13.501 -1.959 1.00 22.43 N ATOM 281 CA TYR A 21 12.103 -13.458 -3.360 1.00 33.31 C ATOM 282 C TYR A 21 13.467 -12.794 -3.515 1.00 73.24 C ATOM 283 O TYR A 21 13.827 -11.902 -2.747 1.00 45.31 O ATOM 284 CB TYR A 21 11.060 -12.706 -4.188 1.00 52.44 C ATOM 285 CG TYR A 21 9.734 -13.427 -4.290 1.00 32.41 C ATOM 286 CD1 TYR A 21 8.907 -13.563 -3.183 1.00 11.45 C ATOM 287 CD2 TYR A 21 9.309 -13.971 -5.497 1.00 74.25 C ATOM 288 CE1 TYR A 21 7.696 -14.220 -3.272 1.00 3.33 C ATOM 289 CE2 TYR A 21 8.099 -14.630 -5.596 1.00 54.23 C ATOM 290 CZ TYR A 21 7.296 -14.752 -4.481 1.00 12.33 C ATOM 291 OH TYR A 21 6.089 -15.407 -4.575 1.00 53.32 O ATOM 0 H TYR A 21 11.249 -12.651 -1.624 1.00 22.43 H new ATOM 0 HA TYR A 21 12.174 -14.483 -3.723 1.00 33.31 H new ATOM 0 HB2 TYR A 21 10.897 -11.723 -3.746 1.00 52.44 H new ATOM 0 HB3 TYR A 21 11.454 -12.543 -5.191 1.00 52.44 H new ATOM 0 HD1 TYR A 21 9.217 -13.147 -2.235 1.00 11.45 H new ATOM 0 HD2 TYR A 21 9.935 -13.877 -6.372 1.00 74.25 H new ATOM 0 HE1 TYR A 21 7.065 -14.317 -2.401 1.00 3.33 H new ATOM 0 HE2 TYR A 21 7.783 -15.047 -6.541 1.00 54.23 H new ATOM 0 HH TYR A 21 5.957 -15.720 -5.494 1.00 53.32 H new ATOM 301 N ALA A 22 14.222 -13.235 -4.516 1.00 51.33 N ATOM 302 CA ALA A 22 15.545 -12.683 -4.776 1.00 3.12 C ATOM 303 C ALA A 22 15.555 -11.862 -6.061 1.00 1.44 C ATOM 304 O ALA A 22 14.622 -11.932 -6.862 1.00 35.51 O ATOM 305 CB ALA A 22 16.577 -13.799 -4.853 1.00 41.01 C ATOM 0 H ALA A 22 13.939 -13.973 -5.160 1.00 51.33 H new ATOM 0 HA ALA A 22 15.803 -12.020 -3.950 1.00 3.12 H new ATOM 0 HB1 ALA A 22 17.561 -13.372 -5.048 1.00 41.01 H new ATOM 0 HB2 ALA A 22 16.597 -14.341 -3.908 1.00 41.01 H new ATOM 0 HB3 ALA A 22 16.313 -14.484 -5.659 1.00 41.01 H new ATOM 311 N CYS A 23 16.615 -11.083 -6.253 1.00 21.01 N ATOM 312 CA CYS A 23 16.746 -10.247 -7.439 1.00 23.22 C ATOM 313 C CYS A 23 17.941 -10.682 -8.283 1.00 64.21 C ATOM 314 O CYS A 23 19.021 -10.951 -7.756 1.00 75.42 O ATOM 315 CB CYS A 23 16.897 -8.777 -7.040 1.00 63.31 C ATOM 316 SG CYS A 23 15.377 -7.793 -7.235 1.00 53.32 S ATOM 0 H CYS A 23 17.396 -11.014 -5.601 1.00 21.01 H new ATOM 0 HA CYS A 23 15.841 -10.363 -8.035 1.00 23.22 H new ATOM 0 HB2 CYS A 23 17.219 -8.725 -6.000 1.00 63.31 H new ATOM 0 HB3 CYS A 23 17.687 -8.328 -7.641 1.00 63.31 H new ATOM 321 N SER A 24 17.740 -10.749 -9.595 1.00 62.22 N ATOM 322 CA SER A 24 18.800 -11.154 -10.510 1.00 42.32 C ATOM 323 C SER A 24 19.099 -10.048 -11.518 1.00 4.53 C ATOM 324 O SER A 24 18.287 -9.756 -12.396 1.00 35.33 O ATOM 325 CB SER A 24 18.404 -12.436 -11.246 1.00 23.52 C ATOM 326 OG SER A 24 19.406 -13.430 -11.112 1.00 60.13 O ATOM 0 H SER A 24 16.853 -10.528 -10.048 1.00 62.22 H new ATOM 0 HA SER A 24 19.700 -11.342 -9.925 1.00 42.32 H new ATOM 0 HB2 SER A 24 17.460 -12.810 -10.849 1.00 23.52 H new ATOM 0 HB3 SER A 24 18.242 -12.218 -12.302 1.00 23.52 H new ATOM 0 HG SER A 24 19.129 -14.240 -11.589 1.00 60.13 H new ATOM 332 N SER A 25 20.272 -9.437 -11.386 1.00 53.21 N ATOM 333 CA SER A 25 20.679 -8.361 -12.281 1.00 62.51 C ATOM 334 C SER A 25 20.998 -8.902 -13.672 1.00 52.10 C ATOM 335 O SER A 25 20.960 -8.168 -14.659 1.00 0.11 O ATOM 336 CB SER A 25 21.898 -7.631 -11.715 1.00 3.21 C ATOM 337 OG SER A 25 23.104 -8.192 -12.207 1.00 24.10 O ATOM 0 H SER A 25 20.957 -9.669 -10.667 1.00 53.21 H new ATOM 0 HA SER A 25 19.850 -7.659 -12.364 1.00 62.51 H new ATOM 0 HB2 SER A 25 21.849 -6.575 -11.981 1.00 3.21 H new ATOM 0 HB3 SER A 25 21.885 -7.686 -10.626 1.00 3.21 H new ATOM 0 HG SER A 25 23.868 -7.706 -11.831 1.00 24.10 H new ATOM 343 N ARG A 26 21.311 -10.192 -13.741 1.00 62.31 N ATOM 344 CA ARG A 26 21.636 -10.834 -15.009 1.00 24.03 C ATOM 345 C ARG A 26 20.553 -10.562 -16.049 1.00 71.54 C ATOM 346 O ARG A 26 20.849 -10.189 -17.185 1.00 33.12 O ATOM 347 CB ARG A 26 21.805 -12.341 -14.814 1.00 32.33 C ATOM 348 CG ARG A 26 22.584 -13.017 -15.931 1.00 34.31 C ATOM 349 CD ARG A 26 22.495 -14.531 -15.835 1.00 74.15 C ATOM 350 NE ARG A 26 21.121 -15.008 -15.955 1.00 34.12 N ATOM 351 CZ ARG A 26 20.743 -16.245 -15.652 1.00 62.23 C ATOM 352 NH1 ARG A 26 21.631 -17.124 -15.213 1.00 4.20 N1+ ATOM 353 NH2 ARG A 26 19.472 -16.603 -15.787 1.00 25.53 N ATOM 0 H ARG A 26 21.346 -10.813 -12.933 1.00 62.31 H new ATOM 0 HA ARG A 26 22.575 -10.415 -15.370 1.00 24.03 H new ATOM 0 HB2 ARG A 26 22.314 -12.521 -13.867 1.00 32.33 H new ATOM 0 HB3 ARG A 26 20.820 -12.802 -14.739 1.00 32.33 H new ATOM 0 HG2 ARG A 26 22.197 -12.689 -16.896 1.00 34.31 H new ATOM 0 HG3 ARG A 26 23.629 -12.709 -15.885 1.00 34.31 H new ATOM 0 HD2 ARG A 26 23.104 -14.980 -16.619 1.00 74.15 H new ATOM 0 HD3 ARG A 26 22.910 -14.859 -14.882 1.00 74.15 H new ATOM 0 HE ARG A 26 20.412 -14.356 -16.290 1.00 34.12 H new ATOM 0 HH11 ARG A 26 22.608 -16.852 -15.107 1.00 4.20 H new ATOM 0 HH12 ARG A 26 21.338 -18.073 -14.981 1.00 4.20 H new ATOM 0 HH21 ARG A 26 18.785 -15.928 -16.124 1.00 25.53 H new ATOM 0 HH22 ARG A 26 19.182 -17.553 -15.554 1.00 25.53 H new ATOM 367 N ASP A 27 19.300 -10.752 -15.654 1.00 53.53 N ATOM 368 CA ASP A 27 18.172 -10.528 -16.551 1.00 64.32 C ATOM 369 C ASP A 27 17.298 -9.382 -16.050 1.00 51.53 C ATOM 370 O ASP A 27 16.319 -9.007 -16.694 1.00 70.30 O ATOM 371 CB ASP A 27 17.337 -11.802 -16.684 1.00 24.43 C ATOM 372 CG ASP A 27 17.467 -12.440 -18.053 1.00 71.42 C ATOM 373 OD1 ASP A 27 16.772 -11.988 -18.988 1.00 34.43 O1- ATOM 374 OD2 ASP A 27 18.265 -13.391 -18.190 1.00 61.54 O ATOM 0 H ASP A 27 19.039 -11.061 -14.718 1.00 53.53 H new ATOM 0 HA ASP A 27 18.567 -10.258 -17.530 1.00 64.32 H new ATOM 0 HB2 ASP A 27 17.647 -12.517 -15.922 1.00 24.43 H new ATOM 0 HB3 ASP A 27 16.290 -11.568 -16.494 1.00 24.43 H new ATOM 379 N LYS A 28 17.659 -8.830 -14.897 1.00 24.22 N ATOM 380 CA LYS A 28 16.910 -7.727 -14.308 1.00 42.13 C ATOM 381 C LYS A 28 15.460 -8.128 -14.055 1.00 72.43 C ATOM 382 O LYS A 28 14.533 -7.445 -14.489 1.00 12.12 O ATOM 383 CB LYS A 28 16.959 -6.503 -15.225 1.00 42.20 C ATOM 384 CG LYS A 28 18.229 -5.682 -15.077 1.00 61.11 C ATOM 385 CD LYS A 28 18.227 -4.480 -16.006 1.00 63.24 C ATOM 386 CE LYS A 28 17.115 -3.504 -15.653 1.00 34.52 C ATOM 387 NZ LYS A 28 17.459 -2.108 -16.044 1.00 25.10 N1+ ATOM 0 H LYS A 28 18.467 -9.129 -14.351 1.00 24.22 H new ATOM 0 HA LYS A 28 17.371 -7.476 -13.353 1.00 42.13 H new ATOM 0 HB2 LYS A 28 16.867 -6.831 -16.260 1.00 42.20 H new ATOM 0 HB3 LYS A 28 16.099 -5.867 -15.015 1.00 42.20 H new ATOM 0 HG2 LYS A 28 18.327 -5.345 -14.045 1.00 61.11 H new ATOM 0 HG3 LYS A 28 19.095 -6.308 -15.292 1.00 61.11 H new ATOM 0 HD2 LYS A 28 19.190 -3.972 -15.948 1.00 63.24 H new ATOM 0 HD3 LYS A 28 18.105 -4.815 -17.036 1.00 63.24 H new ATOM 0 HE2 LYS A 28 16.195 -3.805 -16.153 1.00 34.52 H new ATOM 0 HE3 LYS A 28 16.923 -3.544 -14.581 1.00 34.52 H new ATOM 0 HZ1 LYS A 28 16.677 -1.473 -15.787 1.00 25.10 H new ATOM 0 HZ2 LYS A 28 18.323 -1.811 -15.547 1.00 25.10 H new ATOM 0 HZ3 LYS A 28 17.618 -2.064 -17.071 1.00 25.10 H new ATOM 401 N TRP A 29 15.272 -9.238 -13.349 1.00 31.41 N ATOM 402 CA TRP A 29 13.934 -9.728 -13.037 1.00 42.43 C ATOM 403 C TRP A 29 13.853 -10.206 -11.593 1.00 31.51 C ATOM 404 O TRP A 29 14.807 -10.063 -10.826 1.00 3.13 O ATOM 405 CB TRP A 29 13.553 -10.865 -13.986 1.00 32.13 C ATOM 406 CG TRP A 29 14.570 -11.965 -14.036 1.00 73.24 C ATOM 407 CD1 TRP A 29 15.564 -12.203 -13.130 1.00 40.14 C ATOM 408 CD2 TRP A 29 14.695 -12.973 -15.046 1.00 44.13 C ATOM 409 NE1 TRP A 29 16.299 -13.299 -13.515 1.00 31.43 N ATOM 410 CE2 TRP A 29 15.785 -13.789 -14.687 1.00 72.32 C ATOM 411 CE3 TRP A 29 13.991 -13.264 -16.217 1.00 30.31 C ATOM 412 CZ2 TRP A 29 16.186 -14.876 -15.458 1.00 63.02 C ATOM 413 CZ3 TRP A 29 14.390 -14.344 -16.982 1.00 21.22 C ATOM 414 CH2 TRP A 29 15.480 -15.140 -16.600 1.00 64.04 C ATOM 0 H TRP A 29 16.029 -9.815 -12.982 1.00 31.41 H new ATOM 0 HA TRP A 29 13.232 -8.904 -13.167 1.00 42.43 H new ATOM 0 HB2 TRP A 29 12.594 -11.281 -13.676 1.00 32.13 H new ATOM 0 HB3 TRP A 29 13.416 -10.461 -14.989 1.00 32.13 H new ATOM 0 HD1 TRP A 29 15.746 -11.616 -12.242 1.00 40.14 H new ATOM 0 HE1 TRP A 29 17.097 -13.685 -13.010 1.00 31.43 H new ATOM 0 HE3 TRP A 29 13.151 -12.657 -16.519 1.00 30.31 H new ATOM 0 HZ2 TRP A 29 17.025 -15.490 -15.165 1.00 63.02 H new ATOM 0 HZ3 TRP A 29 13.853 -14.579 -17.889 1.00 21.22 H new ATOM 0 HH2 TRP A 29 15.767 -15.977 -17.219 1.00 64.04 H new ATOM 425 N CYS A 30 12.709 -10.773 -11.224 1.00 44.54 N ATOM 426 CA CYS A 30 12.503 -11.272 -9.870 1.00 1.53 C ATOM 427 C CYS A 30 12.800 -12.766 -9.790 1.00 31.32 C ATOM 428 O CYS A 30 12.903 -13.446 -10.811 1.00 74.25 O ATOM 429 CB CYS A 30 11.066 -11.001 -9.418 1.00 64.32 C ATOM 430 SG CYS A 30 10.820 -9.361 -8.664 1.00 55.01 S ATOM 0 H CYS A 30 11.910 -10.898 -11.845 1.00 44.54 H new ATOM 0 HA CYS A 30 13.191 -10.747 -9.207 1.00 1.53 H new ATOM 0 HB2 CYS A 30 10.402 -11.097 -10.277 1.00 64.32 H new ATOM 0 HB3 CYS A 30 10.772 -11.767 -8.700 1.00 64.32 H new ATOM 435 N LYS A 31 12.938 -13.271 -8.569 1.00 1.34 N ATOM 436 CA LYS A 31 13.222 -14.684 -8.352 1.00 53.31 C ATOM 437 C LYS A 31 12.430 -15.223 -7.165 1.00 30.41 C ATOM 438 O LYS A 31 12.153 -14.497 -6.210 1.00 2.12 O ATOM 439 CB LYS A 31 14.720 -14.895 -8.118 1.00 64.22 C ATOM 440 CG LYS A 31 15.599 -14.209 -9.149 1.00 62.34 C ATOM 441 CD LYS A 31 15.490 -14.880 -10.508 1.00 21.52 C ATOM 442 CE LYS A 31 16.700 -15.754 -10.797 1.00 41.12 C ATOM 443 NZ LYS A 31 16.445 -17.182 -10.461 1.00 11.43 N1+ ATOM 0 H LYS A 31 12.858 -12.722 -7.713 1.00 1.34 H new ATOM 0 HA LYS A 31 12.920 -15.230 -9.245 1.00 53.31 H new ATOM 0 HB2 LYS A 31 14.980 -14.524 -7.127 1.00 64.22 H new ATOM 0 HB3 LYS A 31 14.933 -15.964 -8.125 1.00 64.22 H new ATOM 0 HG2 LYS A 31 15.311 -13.161 -9.235 1.00 62.34 H new ATOM 0 HG3 LYS A 31 16.636 -14.228 -8.815 1.00 62.34 H new ATOM 0 HD2 LYS A 31 14.585 -15.486 -10.544 1.00 21.52 H new ATOM 0 HD3 LYS A 31 15.395 -14.120 -11.284 1.00 21.52 H new ATOM 0 HE2 LYS A 31 16.965 -15.671 -11.851 1.00 41.12 H new ATOM 0 HE3 LYS A 31 17.554 -15.393 -10.224 1.00 41.12 H new ATOM 0 HZ1 LYS A 31 17.293 -17.745 -10.672 1.00 11.43 H new ATOM 0 HZ2 LYS A 31 16.217 -17.265 -9.450 1.00 11.43 H new ATOM 0 HZ3 LYS A 31 15.646 -17.534 -11.026 1.00 11.43 H new ATOM 457 N VAL A 32 12.072 -16.501 -7.229 1.00 34.04 N ATOM 458 CA VAL A 32 11.314 -17.138 -6.158 1.00 65.25 C ATOM 459 C VAL A 32 11.955 -18.457 -5.741 1.00 2.32 C ATOM 460 O VAL A 32 12.283 -19.294 -6.583 1.00 22.20 O ATOM 461 CB VAL A 32 9.856 -17.398 -6.580 1.00 73.43 C ATOM 462 CG1 VAL A 32 9.804 -18.356 -7.760 1.00 11.10 C ATOM 463 CG2 VAL A 32 9.051 -17.940 -5.408 1.00 60.31 C ATOM 0 H VAL A 32 12.295 -17.116 -8.011 1.00 34.04 H new ATOM 0 HA VAL A 32 11.322 -16.451 -5.312 1.00 65.25 H new ATOM 0 HB VAL A 32 9.412 -16.452 -6.891 1.00 73.43 H new ATOM 0 HG11 VAL A 32 8.766 -18.528 -8.044 1.00 11.10 H new ATOM 0 HG12 VAL A 32 10.344 -17.925 -8.603 1.00 11.10 H new ATOM 0 HG13 VAL A 32 10.265 -19.303 -7.480 1.00 11.10 H new ATOM 0 HG21 VAL A 32 8.023 -18.118 -5.724 1.00 60.31 H new ATOM 0 HG22 VAL A 32 9.492 -18.876 -5.065 1.00 60.31 H new ATOM 0 HG23 VAL A 32 9.060 -17.215 -4.594 1.00 60.31 H new ATOM 473 N LEU A 33 12.129 -18.637 -4.437 1.00 35.50 N ATOM 474 CA LEU A 33 12.730 -19.856 -3.906 1.00 75.13 C ATOM 475 C LEU A 33 11.733 -21.010 -3.928 1.00 13.13 C ATOM 476 O LEU A 33 10.899 -21.140 -3.033 1.00 43.41 O ATOM 477 CB LEU A 33 13.228 -19.624 -2.479 1.00 4.12 C ATOM 478 CG LEU A 33 14.298 -18.546 -2.307 1.00 42.40 C ATOM 479 CD1 LEU A 33 14.225 -17.938 -0.915 1.00 61.02 C ATOM 480 CD2 LEU A 33 15.682 -19.123 -2.568 1.00 62.44 C ATOM 0 H LEU A 33 11.863 -17.955 -3.727 1.00 35.50 H new ATOM 0 HA LEU A 33 13.576 -20.120 -4.541 1.00 75.13 H new ATOM 0 HB2 LEU A 33 12.373 -19.361 -1.856 1.00 4.12 H new ATOM 0 HB3 LEU A 33 13.624 -20.565 -2.097 1.00 4.12 H new ATOM 0 HG LEU A 33 14.112 -17.757 -3.035 1.00 42.40 H new ATOM 0 HD11 LEU A 33 14.994 -17.173 -0.811 1.00 61.02 H new ATOM 0 HD12 LEU A 33 13.243 -17.488 -0.765 1.00 61.02 H new ATOM 0 HD13 LEU A 33 14.385 -18.717 -0.169 1.00 61.02 H new ATOM 0 HD21 LEU A 33 16.432 -18.342 -2.441 1.00 62.44 H new ATOM 0 HD22 LEU A 33 15.878 -19.932 -1.864 1.00 62.44 H new ATOM 0 HD23 LEU A 33 15.729 -19.509 -3.586 1.00 62.44 H new