USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=7 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+ -179:sc= 0.473 (180deg=0.466) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 9:sc= 0.739! USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.013 X(o=-0.013,f=-0.013) 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= 0.0638 USER MOD Single : A 28 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.129) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 4.069 -4.612 -3.836 1.00 61.14 N ATOM 29 CA CYS A 3 5.454 -5.011 -4.056 1.00 54.52 C ATOM 30 C CYS A 3 5.590 -5.819 -5.344 1.00 4.43 C ATOM 31 O CYS A 3 4.605 -6.337 -5.872 1.00 45.13 O ATOM 32 CB CYS A 3 5.966 -5.833 -2.871 1.00 25.33 C ATOM 33 SG CYS A 3 5.079 -7.403 -2.617 1.00 61.41 S ATOM 0 HA CYS A 3 6.055 -4.106 -4.149 1.00 54.52 H new ATOM 0 HB2 CYS A 3 7.024 -6.046 -3.021 1.00 25.33 H new ATOM 0 HB3 CYS A 3 5.887 -5.233 -1.965 1.00 25.33 H new ATOM 38 N LYS A 4 6.816 -5.921 -5.846 1.00 51.35 N ATOM 39 CA LYS A 4 7.082 -6.665 -7.071 1.00 63.21 C ATOM 40 C LYS A 4 6.551 -8.091 -6.968 1.00 14.51 C ATOM 41 O LYS A 4 6.084 -8.515 -5.910 1.00 75.33 O ATOM 42 CB LYS A 4 8.584 -6.689 -7.361 1.00 74.44 C ATOM 43 CG LYS A 4 9.011 -5.709 -8.441 1.00 52.44 C ATOM 44 CD LYS A 4 8.631 -4.283 -8.081 1.00 1.14 C ATOM 45 CE LYS A 4 9.199 -3.285 -9.079 1.00 12.25 C ATOM 46 NZ LYS A 4 8.747 -1.895 -8.793 1.00 43.31 N1+ ATOM 0 H LYS A 4 7.642 -5.497 -5.423 1.00 51.35 H new ATOM 0 HA LYS A 4 6.568 -6.163 -7.890 1.00 63.21 H new ATOM 0 HB2 LYS A 4 9.126 -6.464 -6.443 1.00 74.44 H new ATOM 0 HB3 LYS A 4 8.871 -7.696 -7.662 1.00 74.44 H new ATOM 0 HG2 LYS A 4 10.089 -5.774 -8.587 1.00 52.44 H new ATOM 0 HG3 LYS A 4 8.545 -5.983 -9.387 1.00 52.44 H new ATOM 0 HD2 LYS A 4 7.545 -4.191 -8.051 1.00 1.14 H new ATOM 0 HD3 LYS A 4 8.998 -4.049 -7.082 1.00 1.14 H new ATOM 0 HE2 LYS A 4 10.288 -3.325 -9.053 1.00 12.25 H new ATOM 0 HE3 LYS A 4 8.894 -3.566 -10.087 1.00 12.25 H new ATOM 0 HZ1 LYS A 4 9.142 -1.248 -9.505 1.00 43.31 H new ATOM 0 HZ2 LYS A 4 7.708 -1.854 -8.826 1.00 43.31 H new ATOM 0 HZ3 LYS A 4 9.075 -1.611 -7.848 1.00 43.31 H new ATOM 60 N GLY A 5 6.626 -8.828 -8.072 1.00 61.21 N ATOM 61 CA GLY A 5 6.150 -10.199 -8.083 1.00 24.52 C ATOM 62 C GLY A 5 7.261 -11.195 -8.354 1.00 12.03 C ATOM 63 O GLY A 5 8.277 -11.207 -7.661 1.00 44.11 O ATOM 0 H GLY A 5 7.008 -8.500 -8.959 1.00 61.21 H new ATOM 0 HA2 GLY A 5 5.687 -10.428 -7.123 1.00 24.52 H new ATOM 0 HA3 GLY A 5 5.376 -10.306 -8.843 1.00 24.52 H new ATOM 67 N PHE A 6 7.065 -12.035 -9.365 1.00 74.41 N ATOM 68 CA PHE A 6 8.056 -13.043 -9.725 1.00 14.12 C ATOM 69 C PHE A 6 8.603 -12.791 -11.127 1.00 20.32 C ATOM 70 O PHE A 6 9.781 -13.021 -11.395 1.00 30.10 O ATOM 71 CB PHE A 6 7.444 -14.442 -9.646 1.00 62.42 C ATOM 72 CG PHE A 6 8.329 -15.516 -10.210 1.00 64.14 C ATOM 73 CD1 PHE A 6 9.655 -15.616 -9.819 1.00 22.52 C ATOM 74 CD2 PHE A 6 7.837 -16.427 -11.131 1.00 43.12 C ATOM 75 CE1 PHE A 6 10.472 -16.603 -10.338 1.00 21.53 C ATOM 76 CE2 PHE A 6 8.649 -17.416 -11.653 1.00 4.40 C ATOM 77 CZ PHE A 6 9.968 -17.504 -11.255 1.00 31.41 C ATOM 0 H PHE A 6 6.229 -12.038 -9.950 1.00 74.41 H new ATOM 0 HA PHE A 6 8.881 -12.976 -9.016 1.00 14.12 H new ATOM 0 HB2 PHE A 6 7.222 -14.675 -8.604 1.00 62.42 H new ATOM 0 HB3 PHE A 6 6.495 -14.446 -10.182 1.00 62.42 H new ATOM 0 HD1 PHE A 6 10.054 -14.915 -9.101 1.00 22.52 H new ATOM 0 HD2 PHE A 6 6.806 -16.363 -11.445 1.00 43.12 H new ATOM 0 HE1 PHE A 6 11.504 -16.669 -10.026 1.00 21.53 H new ATOM 0 HE2 PHE A 6 8.252 -18.119 -12.371 1.00 4.40 H new ATOM 0 HZ PHE A 6 10.605 -18.276 -11.660 1.00 31.41 H new ATOM 87 N TRP A 7 7.736 -12.319 -12.016 1.00 11.32 N ATOM 88 CA TRP A 7 8.132 -12.037 -13.392 1.00 4.43 C ATOM 89 C TRP A 7 8.297 -10.538 -13.614 1.00 5.24 C ATOM 90 O TRP A 7 8.572 -10.092 -14.729 1.00 41.31 O ATOM 91 CB TRP A 7 7.095 -12.599 -14.366 1.00 72.42 C ATOM 92 CG TRP A 7 7.669 -12.950 -15.706 1.00 54.44 C ATOM 93 CD1 TRP A 7 8.387 -14.067 -16.022 1.00 11.44 C ATOM 94 CD2 TRP A 7 7.574 -12.178 -16.908 1.00 32.22 C ATOM 95 NE1 TRP A 7 8.744 -14.037 -17.349 1.00 40.53 N ATOM 96 CE2 TRP A 7 8.257 -12.889 -17.915 1.00 53.24 C ATOM 97 CE3 TRP A 7 6.977 -10.957 -17.233 1.00 11.41 C ATOM 98 CZ2 TRP A 7 8.359 -12.416 -19.220 1.00 5.53 C ATOM 99 CZ3 TRP A 7 7.079 -10.490 -18.529 1.00 41.22 C ATOM 100 CH2 TRP A 7 7.764 -11.219 -19.510 1.00 75.31 C ATOM 0 H TRP A 7 6.756 -12.124 -11.810 1.00 11.32 H new ATOM 0 HA TRP A 7 9.092 -12.520 -13.575 1.00 4.43 H new ATOM 0 HB2 TRP A 7 6.641 -13.488 -13.929 1.00 72.42 H new ATOM 0 HB3 TRP A 7 6.298 -11.867 -14.500 1.00 72.42 H new ATOM 0 HD1 TRP A 7 8.638 -14.858 -15.331 1.00 11.44 H new ATOM 0 HE1 TRP A 7 9.284 -14.754 -17.834 1.00 40.53 H new ATOM 0 HE3 TRP A 7 6.445 -10.389 -16.484 1.00 11.41 H new ATOM 0 HZ2 TRP A 7 8.889 -12.975 -19.977 1.00 5.53 H new ATOM 0 HZ3 TRP A 7 6.623 -9.547 -18.791 1.00 41.22 H new ATOM 0 HH2 TRP A 7 7.823 -10.828 -20.515 1.00 75.31 H new ATOM 111 N LYS A 8 8.127 -9.764 -12.548 1.00 51.55 N ATOM 112 CA LYS A 8 8.260 -8.314 -12.626 1.00 1.40 C ATOM 113 C LYS A 8 9.705 -7.913 -12.903 1.00 33.31 C ATOM 114 O LYS A 8 10.595 -8.762 -12.960 1.00 34.14 O ATOM 115 CB LYS A 8 7.780 -7.667 -11.325 1.00 74.13 C ATOM 116 CG LYS A 8 6.268 -7.571 -11.214 1.00 62.42 C ATOM 117 CD LYS A 8 5.688 -6.659 -12.284 1.00 54.31 C ATOM 118 CE LYS A 8 4.285 -6.196 -11.919 1.00 64.31 C ATOM 119 NZ LYS A 8 3.675 -5.375 -13.001 1.00 3.33 N1+ ATOM 0 H LYS A 8 7.897 -10.117 -11.619 1.00 51.55 H new ATOM 0 HA LYS A 8 7.640 -7.962 -13.451 1.00 1.40 H new ATOM 0 HB2 LYS A 8 8.162 -8.242 -10.481 1.00 74.13 H new ATOM 0 HB3 LYS A 8 8.206 -6.666 -11.248 1.00 74.13 H new ATOM 0 HG2 LYS A 8 5.831 -8.565 -11.306 1.00 62.42 H new ATOM 0 HG3 LYS A 8 5.998 -7.194 -10.228 1.00 62.42 H new ATOM 0 HD2 LYS A 8 6.336 -5.792 -12.416 1.00 54.31 H new ATOM 0 HD3 LYS A 8 5.662 -7.186 -13.238 1.00 54.31 H new ATOM 0 HE2 LYS A 8 3.655 -7.064 -11.722 1.00 64.31 H new ATOM 0 HE3 LYS A 8 4.322 -5.614 -10.998 1.00 64.31 H new ATOM 0 HZ1 LYS A 8 2.720 -5.078 -12.715 1.00 3.33 H new ATOM 0 HZ2 LYS A 8 4.262 -4.534 -13.171 1.00 3.33 H new ATOM 0 HZ3 LYS A 8 3.616 -5.939 -13.873 1.00 3.33 H new ATOM 133 N SER A 9 9.932 -6.614 -13.071 1.00 2.23 N ATOM 134 CA SER A 9 11.270 -6.101 -13.344 1.00 24.10 C ATOM 135 C SER A 9 11.818 -5.346 -12.137 1.00 72.15 C ATOM 136 O SER A 9 11.195 -4.405 -11.644 1.00 12.02 O ATOM 137 CB SER A 9 11.248 -5.184 -14.568 1.00 32.24 C ATOM 138 OG SER A 9 10.791 -3.888 -14.226 1.00 32.31 O ATOM 0 H SER A 9 9.207 -5.898 -13.023 1.00 2.23 H new ATOM 0 HA SER A 9 11.924 -6.949 -13.547 1.00 24.10 H new ATOM 0 HB2 SER A 9 12.249 -5.119 -14.996 1.00 32.24 H new ATOM 0 HB3 SER A 9 10.601 -5.611 -15.334 1.00 32.24 H new ATOM 0 HG SER A 9 10.720 -3.813 -13.251 1.00 32.31 H new ATOM 144 N CYS A 10 12.989 -5.763 -11.667 1.00 31.30 N ATOM 145 CA CYS A 10 13.623 -5.128 -10.519 1.00 0.04 C ATOM 146 C CYS A 10 15.119 -4.937 -10.759 1.00 71.24 C ATOM 147 O CYS A 10 15.689 -5.520 -11.681 1.00 63.40 O ATOM 148 CB CYS A 10 13.401 -5.966 -9.258 1.00 71.41 C ATOM 149 SG CYS A 10 14.361 -7.514 -9.217 1.00 71.51 S ATOM 0 H CYS A 10 13.518 -6.539 -12.065 1.00 31.30 H new ATOM 0 HA CYS A 10 13.167 -4.148 -10.381 1.00 0.04 H new ATOM 0 HB2 CYS A 10 13.661 -5.366 -8.386 1.00 71.41 H new ATOM 0 HB3 CYS A 10 12.341 -6.206 -9.176 1.00 71.41 H new ATOM 154 N VAL A 11 15.746 -4.117 -9.924 1.00 11.35 N ATOM 155 CA VAL A 11 17.175 -3.850 -10.044 1.00 21.30 C ATOM 156 C VAL A 11 17.930 -4.330 -8.809 1.00 12.42 C ATOM 157 O VAL A 11 17.370 -4.457 -7.719 1.00 64.05 O ATOM 158 CB VAL A 11 17.450 -2.348 -10.249 1.00 2.54 C ATOM 159 CG1 VAL A 11 17.153 -1.942 -11.683 1.00 1.43 C ATOM 160 CG2 VAL A 11 16.631 -1.519 -9.270 1.00 21.03 C ATOM 0 H VAL A 11 15.288 -3.625 -9.157 1.00 11.35 H new ATOM 0 HA VAL A 11 17.527 -4.399 -10.917 1.00 21.30 H new ATOM 0 HB VAL A 11 18.506 -2.159 -10.055 1.00 2.54 H new ATOM 0 HG11 VAL A 11 17.353 -0.878 -11.809 1.00 1.43 H new ATOM 0 HG12 VAL A 11 17.787 -2.513 -12.362 1.00 1.43 H new ATOM 0 HG13 VAL A 11 16.106 -2.143 -11.909 1.00 1.43 H new ATOM 0 HG21 VAL A 11 16.837 -0.460 -9.428 1.00 21.03 H new ATOM 0 HG22 VAL A 11 15.570 -1.710 -9.430 1.00 21.03 H new ATOM 0 HG23 VAL A 11 16.899 -1.792 -8.249 1.00 21.03 H new ATOM 170 N PRO A 12 19.231 -4.603 -8.980 1.00 12.43 N ATOM 171 CA PRO A 12 20.092 -5.072 -7.891 1.00 32.44 C ATOM 172 C PRO A 12 20.355 -3.988 -6.851 1.00 74.42 C ATOM 173 O PRO A 12 20.820 -2.897 -7.181 1.00 32.53 O ATOM 174 CB PRO A 12 21.390 -5.456 -8.604 1.00 14.43 C ATOM 175 CG PRO A 12 21.403 -4.626 -9.841 1.00 24.34 C ATOM 176 CD PRO A 12 19.965 -4.473 -10.251 1.00 32.14 C ATOM 0 HA PRO A 12 19.636 -5.892 -7.336 1.00 32.44 H new ATOM 0 HB2 PRO A 12 22.260 -5.250 -7.980 1.00 14.43 H new ATOM 0 HB3 PRO A 12 21.412 -6.520 -8.841 1.00 14.43 H new ATOM 0 HG2 PRO A 12 21.861 -3.655 -9.655 1.00 24.34 H new ATOM 0 HG3 PRO A 12 21.984 -5.107 -10.628 1.00 24.34 H new ATOM 0 HD2 PRO A 12 19.783 -3.508 -10.723 1.00 32.14 H new ATOM 0 HD3 PRO A 12 19.668 -5.239 -10.967 1.00 32.14 H new ATOM 184 N GLY A 13 20.055 -4.295 -5.593 1.00 4.33 N ATOM 185 CA GLY A 13 20.267 -3.336 -4.524 1.00 32.52 C ATOM 186 C GLY A 13 18.967 -2.771 -3.986 1.00 64.23 C ATOM 187 O GLY A 13 18.922 -2.250 -2.872 1.00 14.33 O ATOM 0 H GLY A 13 19.669 -5.191 -5.295 1.00 4.33 H new ATOM 0 HA2 GLY A 13 20.814 -3.816 -3.713 1.00 32.52 H new ATOM 0 HA3 GLY A 13 20.890 -2.520 -4.890 1.00 32.52 H new ATOM 191 N LYS A 14 17.906 -2.871 -4.781 1.00 0.04 N ATOM 192 CA LYS A 14 16.599 -2.366 -4.380 1.00 54.41 C ATOM 193 C LYS A 14 15.796 -3.445 -3.662 1.00 4.00 C ATOM 194 O LYS A 14 15.137 -3.178 -2.658 1.00 23.42 O ATOM 195 CB LYS A 14 15.825 -1.868 -5.603 1.00 54.03 C ATOM 196 CG LYS A 14 16.227 -0.474 -6.051 1.00 64.22 C ATOM 197 CD LYS A 14 15.107 0.213 -6.814 1.00 44.52 C ATOM 198 CE LYS A 14 15.613 1.427 -7.576 1.00 40.23 C ATOM 199 NZ LYS A 14 15.671 2.640 -6.713 1.00 23.42 N1+ ATOM 0 H LYS A 14 17.927 -3.298 -5.707 1.00 0.04 H new ATOM 0 HA LYS A 14 16.754 -1.535 -3.692 1.00 54.41 H new ATOM 0 HB2 LYS A 14 15.979 -2.564 -6.428 1.00 54.03 H new ATOM 0 HB3 LYS A 14 14.759 -1.874 -5.375 1.00 54.03 H new ATOM 0 HG2 LYS A 14 16.496 0.125 -5.181 1.00 64.22 H new ATOM 0 HG3 LYS A 14 17.114 -0.536 -6.682 1.00 64.22 H new ATOM 0 HD2 LYS A 14 14.655 -0.492 -7.511 1.00 44.52 H new ATOM 0 HD3 LYS A 14 14.326 0.519 -6.118 1.00 44.52 H new ATOM 0 HE2 LYS A 14 16.606 1.217 -7.975 1.00 40.23 H new ATOM 0 HE3 LYS A 14 14.961 1.619 -8.428 1.00 40.23 H new ATOM 0 HZ1 LYS A 14 16.021 3.446 -7.270 1.00 23.42 H new ATOM 0 HZ2 LYS A 14 14.720 2.855 -6.352 1.00 23.42 H new ATOM 0 HZ3 LYS A 14 16.313 2.467 -5.913 1.00 23.42 H new ATOM 213 N ASN A 15 15.856 -4.667 -4.182 1.00 73.20 N ATOM 214 CA ASN A 15 15.135 -5.788 -3.590 1.00 14.34 C ATOM 215 C ASN A 15 13.657 -5.452 -3.418 1.00 64.14 C ATOM 216 O ASN A 15 13.073 -5.697 -2.362 1.00 51.44 O ATOM 217 CB ASN A 15 15.746 -6.155 -2.236 1.00 54.45 C ATOM 218 CG ASN A 15 17.258 -6.035 -2.233 1.00 41.41 C ATOM 219 OD1 ASN A 15 17.949 -6.743 -2.966 1.00 64.21 O ATOM 220 ND2 ASN A 15 17.778 -5.137 -1.404 1.00 32.42 N ATOM 0 H ASN A 15 16.397 -4.906 -5.013 1.00 73.20 H new ATOM 0 HA ASN A 15 15.221 -6.641 -4.264 1.00 14.34 H new ATOM 0 HB2 ASN A 15 15.331 -5.506 -1.465 1.00 54.45 H new ATOM 0 HB3 ASN A 15 15.465 -7.176 -1.978 1.00 54.45 H new ATOM 0 HD21 ASN A 15 18.789 -5.012 -1.356 1.00 32.42 H new ATOM 0 HD22 ASN A 15 17.166 -4.572 -0.815 1.00 32.42 H new ATOM 227 N GLU A 16 13.057 -4.892 -4.464 1.00 32.33 N ATOM 228 CA GLU A 16 11.646 -4.524 -4.429 1.00 13.41 C ATOM 229 C GLU A 16 10.764 -5.762 -4.281 1.00 64.50 C ATOM 230 O GLU A 16 9.648 -5.683 -3.770 1.00 74.33 O ATOM 231 CB GLU A 16 11.264 -3.760 -5.698 1.00 71.25 C ATOM 232 CG GLU A 16 12.119 -2.530 -5.949 1.00 14.43 C ATOM 233 CD GLU A 16 11.386 -1.460 -6.735 1.00 4.31 C ATOM 234 OE1 GLU A 16 10.268 -1.084 -6.325 1.00 72.13 O1- ATOM 235 OE2 GLU A 16 11.931 -1.000 -7.760 1.00 53.21 O ATOM 0 H GLU A 16 13.526 -4.683 -5.346 1.00 32.33 H new ATOM 0 HA GLU A 16 11.486 -3.880 -3.564 1.00 13.41 H new ATOM 0 HB2 GLU A 16 11.346 -4.430 -6.554 1.00 71.25 H new ATOM 0 HB3 GLU A 16 10.219 -3.458 -5.629 1.00 71.25 H new ATOM 0 HG2 GLU A 16 12.443 -2.116 -4.994 1.00 14.43 H new ATOM 0 HG3 GLU A 16 13.018 -2.822 -6.491 1.00 14.43 H new ATOM 242 N CYS A 17 11.275 -6.902 -4.733 1.00 11.40 N ATOM 243 CA CYS A 17 10.536 -8.155 -4.653 1.00 22.31 C ATOM 244 C CYS A 17 10.037 -8.403 -3.232 1.00 74.41 C ATOM 245 O CYS A 17 10.583 -7.866 -2.268 1.00 72.35 O ATOM 246 CB CYS A 17 11.417 -9.321 -5.106 1.00 4.44 C ATOM 247 SG CYS A 17 11.913 -9.241 -6.858 1.00 32.42 S ATOM 0 H CYS A 17 12.198 -6.983 -5.159 1.00 11.40 H new ATOM 0 HA CYS A 17 9.673 -8.081 -5.315 1.00 22.31 H new ATOM 0 HB2 CYS A 17 12.313 -9.347 -4.486 1.00 4.44 H new ATOM 0 HB3 CYS A 17 10.882 -10.255 -4.933 1.00 4.44 H new ATOM 252 N CYS A 18 8.996 -9.220 -3.112 1.00 55.14 N ATOM 253 CA CYS A 18 8.422 -9.541 -1.810 1.00 24.25 C ATOM 254 C CYS A 18 9.355 -10.445 -1.011 1.00 71.35 C ATOM 255 O CYS A 18 10.264 -11.062 -1.566 1.00 42.53 O ATOM 256 CB CYS A 18 7.061 -10.218 -1.982 1.00 74.34 C ATOM 257 SG CYS A 18 5.838 -9.212 -2.883 1.00 70.23 S ATOM 0 H CYS A 18 8.533 -9.672 -3.900 1.00 55.14 H new ATOM 0 HA CYS A 18 8.290 -8.609 -1.260 1.00 24.25 H new ATOM 0 HB2 CYS A 18 7.201 -11.161 -2.511 1.00 74.34 H new ATOM 0 HB3 CYS A 18 6.661 -10.461 -0.998 1.00 74.34 H new ATOM 262 N SER A 19 9.123 -10.519 0.296 1.00 22.25 N ATOM 263 CA SER A 19 9.945 -11.346 1.172 1.00 43.45 C ATOM 264 C SER A 19 10.003 -12.784 0.666 1.00 70.33 C ATOM 265 O SER A 19 8.979 -13.376 0.327 1.00 11.24 O ATOM 266 CB SER A 19 9.394 -11.317 2.599 1.00 33.12 C ATOM 267 OG SER A 19 10.010 -12.308 3.403 1.00 24.23 O ATOM 0 H SER A 19 8.373 -10.017 0.771 1.00 22.25 H new ATOM 0 HA SER A 19 10.956 -10.939 1.172 1.00 43.45 H new ATOM 0 HB2 SER A 19 9.561 -10.333 3.037 1.00 33.12 H new ATOM 0 HB3 SER A 19 8.316 -11.478 2.580 1.00 33.12 H new ATOM 0 HG SER A 19 9.642 -12.268 4.311 1.00 24.23 H new ATOM 273 N GLY A 20 11.210 -13.340 0.617 1.00 54.32 N ATOM 274 CA GLY A 20 11.380 -14.703 0.151 1.00 63.31 C ATOM 275 C GLY A 20 11.851 -14.770 -1.288 1.00 44.33 C ATOM 276 O GLY A 20 12.384 -15.789 -1.728 1.00 41.02 O ATOM 0 H GLY A 20 12.073 -12.870 0.892 1.00 54.32 H new ATOM 0 HA2 GLY A 20 12.100 -15.215 0.790 1.00 63.31 H new ATOM 0 HA3 GLY A 20 10.434 -15.237 0.246 1.00 63.31 H new ATOM 280 N TYR A 21 11.652 -13.682 -2.024 1.00 22.43 N ATOM 281 CA TYR A 21 12.056 -13.623 -3.424 1.00 33.31 C ATOM 282 C TYR A 21 13.406 -12.927 -3.572 1.00 73.24 C ATOM 283 O TYR A 21 13.732 -12.013 -2.816 1.00 45.31 O ATOM 284 CB TYR A 21 10.999 -12.889 -4.251 1.00 52.44 C ATOM 285 CG TYR A 21 9.680 -13.626 -4.339 1.00 32.41 C ATOM 286 CD1 TYR A 21 8.854 -13.744 -3.228 1.00 11.45 C ATOM 287 CD2 TYR A 21 9.263 -14.203 -5.530 1.00 74.25 C ATOM 288 CE1 TYR A 21 7.649 -14.415 -3.302 1.00 3.33 C ATOM 289 CE2 TYR A 21 8.059 -14.876 -5.615 1.00 54.23 C ATOM 290 CZ TYR A 21 7.256 -14.979 -4.499 1.00 12.33 C ATOM 291 OH TYR A 21 6.057 -15.650 -4.578 1.00 53.32 O ATOM 0 H TYR A 21 11.214 -12.830 -1.675 1.00 22.43 H new ATOM 0 HA TYR A 21 12.151 -14.645 -3.792 1.00 33.31 H new ATOM 0 HB2 TYR A 21 10.827 -11.905 -3.815 1.00 52.44 H new ATOM 0 HB3 TYR A 21 11.384 -12.729 -5.258 1.00 52.44 H new ATOM 0 HD1 TYR A 21 9.159 -13.303 -2.290 1.00 11.45 H new ATOM 0 HD2 TYR A 21 9.890 -14.125 -6.406 1.00 74.25 H new ATOM 0 HE1 TYR A 21 7.018 -14.498 -2.429 1.00 3.33 H new ATOM 0 HE2 TYR A 21 7.749 -15.319 -6.550 1.00 54.23 H new ATOM 0 HH TYR A 21 5.929 -15.986 -5.490 1.00 53.32 H new ATOM 301 N ALA A 22 14.187 -13.369 -4.552 1.00 51.33 N ATOM 302 CA ALA A 22 15.500 -12.789 -4.803 1.00 3.12 C ATOM 303 C ALA A 22 15.510 -11.993 -6.104 1.00 1.44 C ATOM 304 O ALA A 22 14.589 -12.098 -6.915 1.00 35.51 O ATOM 305 CB ALA A 22 16.561 -13.879 -4.841 1.00 41.01 C ATOM 0 H ALA A 22 13.933 -14.127 -5.185 1.00 51.33 H new ATOM 0 HA ALA A 22 15.728 -12.104 -3.987 1.00 3.12 H new ATOM 0 HB1 ALA A 22 17.537 -13.431 -5.029 1.00 41.01 H new ATOM 0 HB2 ALA A 22 16.580 -14.401 -3.885 1.00 41.01 H new ATOM 0 HB3 ALA A 22 16.327 -14.587 -5.636 1.00 41.01 H new ATOM 311 N CYS A 23 16.556 -11.197 -6.297 1.00 21.01 N ATOM 312 CA CYS A 23 16.686 -10.381 -7.499 1.00 23.22 C ATOM 313 C CYS A 23 17.901 -10.809 -8.318 1.00 64.21 C ATOM 314 O CYS A 23 18.977 -11.050 -7.770 1.00 75.42 O ATOM 315 CB CYS A 23 16.802 -8.902 -7.127 1.00 63.31 C ATOM 316 SG CYS A 23 15.260 -7.957 -7.348 1.00 53.32 S ATOM 0 H CYS A 23 17.327 -11.099 -5.636 1.00 21.01 H new ATOM 0 HA CYS A 23 15.792 -10.526 -8.105 1.00 23.22 H new ATOM 0 HB2 CYS A 23 17.118 -8.824 -6.087 1.00 63.31 H new ATOM 0 HB3 CYS A 23 17.585 -8.446 -7.733 1.00 63.31 H new ATOM 321 N SER A 24 17.720 -10.898 -9.632 1.00 62.22 N ATOM 322 CA SER A 24 18.800 -11.300 -10.525 1.00 42.32 C ATOM 323 C SER A 24 19.176 -10.161 -11.469 1.00 4.53 C ATOM 324 O SER A 24 18.409 -9.801 -12.362 1.00 35.33 O ATOM 325 CB SER A 24 18.391 -12.532 -11.334 1.00 23.52 C ATOM 326 OG SER A 24 19.366 -13.555 -11.235 1.00 60.13 O ATOM 0 H SER A 24 16.837 -10.697 -10.101 1.00 62.22 H new ATOM 0 HA SER A 24 19.669 -11.547 -9.915 1.00 42.32 H new ATOM 0 HB2 SER A 24 17.431 -12.904 -10.975 1.00 23.52 H new ATOM 0 HB3 SER A 24 18.255 -12.255 -12.379 1.00 23.52 H new ATOM 0 HG SER A 24 19.080 -14.332 -11.760 1.00 60.13 H new ATOM 332 N SER A 25 20.362 -9.596 -11.262 1.00 53.21 N ATOM 333 CA SER A 25 20.838 -8.495 -12.091 1.00 62.51 C ATOM 334 C SER A 25 21.196 -8.985 -13.491 1.00 52.10 C ATOM 335 O SER A 25 21.439 -8.187 -14.396 1.00 0.11 O ATOM 336 CB SER A 25 22.057 -7.833 -11.445 1.00 3.21 C ATOM 337 OG SER A 25 22.880 -8.793 -10.805 1.00 24.10 O ATOM 0 H SER A 25 21.010 -9.883 -10.528 1.00 53.21 H new ATOM 0 HA SER A 25 20.035 -7.762 -12.174 1.00 62.51 H new ATOM 0 HB2 SER A 25 22.633 -7.304 -12.205 1.00 3.21 H new ATOM 0 HB3 SER A 25 21.729 -7.089 -10.719 1.00 3.21 H new ATOM 0 HG SER A 25 23.653 -8.345 -10.402 1.00 24.10 H new ATOM 343 N ARG A 26 21.224 -10.303 -13.662 1.00 62.31 N ATOM 344 CA ARG A 26 21.552 -10.899 -14.951 1.00 24.03 C ATOM 345 C ARG A 26 20.482 -10.573 -15.989 1.00 71.54 C ATOM 346 O ARG A 26 20.793 -10.161 -17.107 1.00 33.12 O ATOM 347 CB ARG A 26 21.697 -12.416 -14.813 1.00 32.33 C ATOM 348 CG ARG A 26 22.414 -13.068 -15.983 1.00 34.31 C ATOM 349 CD ARG A 26 22.937 -14.449 -15.617 1.00 74.15 C ATOM 350 NE ARG A 26 21.881 -15.314 -15.099 1.00 34.12 N ATOM 351 CZ ARG A 26 22.103 -16.518 -14.584 1.00 62.23 C ATOM 352 NH1 ARG A 26 23.339 -16.997 -14.518 1.00 4.20 N1+ ATOM 353 NH2 ARG A 26 21.090 -17.247 -14.133 1.00 25.53 N ATOM 0 H ARG A 26 21.023 -10.978 -12.924 1.00 62.31 H new ATOM 0 HA ARG A 26 22.500 -10.478 -15.287 1.00 24.03 H new ATOM 0 HB2 ARG A 26 22.241 -12.638 -13.895 1.00 32.33 H new ATOM 0 HB3 ARG A 26 20.706 -12.859 -14.712 1.00 32.33 H new ATOM 0 HG2 ARG A 26 21.732 -13.149 -16.830 1.00 34.31 H new ATOM 0 HG3 ARG A 26 23.243 -12.436 -16.301 1.00 34.31 H new ATOM 0 HD2 ARG A 26 23.386 -14.911 -16.496 1.00 74.15 H new ATOM 0 HD3 ARG A 26 23.725 -14.352 -14.870 1.00 74.15 H new ATOM 0 HE ARG A 26 20.920 -14.975 -15.135 1.00 34.12 H new ATOM 0 HH11 ARG A 26 24.121 -16.440 -14.863 1.00 4.20 H new ATOM 0 HH12 ARG A 26 23.507 -17.922 -14.122 1.00 4.20 H new ATOM 0 HH21 ARG A 26 20.138 -16.883 -14.181 1.00 25.53 H new ATOM 0 HH22 ARG A 26 21.263 -18.171 -13.738 1.00 25.53 H new ATOM 367 N ASP A 27 19.222 -10.761 -15.612 1.00 53.53 N ATOM 368 CA ASP A 27 18.106 -10.486 -16.509 1.00 64.32 C ATOM 369 C ASP A 27 17.243 -9.349 -15.972 1.00 51.53 C ATOM 370 O ASP A 27 16.268 -8.942 -16.604 1.00 70.30 O ATOM 371 CB ASP A 27 17.255 -11.742 -16.699 1.00 24.43 C ATOM 372 CG ASP A 27 17.374 -12.315 -18.099 1.00 71.42 C ATOM 373 OD1 ASP A 27 17.073 -11.586 -19.067 1.00 34.43 O1- ATOM 374 OD2 ASP A 27 17.767 -13.493 -18.225 1.00 61.54 O ATOM 0 H ASP A 27 18.948 -11.103 -14.691 1.00 53.53 H new ATOM 0 HA ASP A 27 18.514 -10.183 -17.473 1.00 64.32 H new ATOM 0 HB2 ASP A 27 17.559 -12.497 -15.973 1.00 24.43 H new ATOM 0 HB3 ASP A 27 16.211 -11.505 -16.494 1.00 24.43 H new ATOM 379 N LYS A 28 17.608 -8.840 -14.800 1.00 24.22 N ATOM 380 CA LYS A 28 16.868 -7.749 -14.175 1.00 42.13 C ATOM 381 C LYS A 28 15.415 -8.144 -13.936 1.00 72.43 C ATOM 382 O LYS A 28 14.494 -7.440 -14.349 1.00 12.12 O ATOM 383 CB LYS A 28 16.929 -6.496 -15.052 1.00 42.20 C ATOM 384 CG LYS A 28 18.204 -5.690 -14.871 1.00 61.11 C ATOM 385 CD LYS A 28 19.373 -6.320 -15.611 1.00 63.24 C ATOM 386 CE LYS A 28 20.667 -5.562 -15.357 1.00 34.52 C ATOM 387 NZ LYS A 28 20.589 -4.154 -15.835 1.00 25.10 N1+ ATOM 0 H LYS A 28 18.412 -9.165 -14.263 1.00 24.22 H new ATOM 0 HA LYS A 28 17.331 -7.534 -13.212 1.00 42.13 H new ATOM 0 HB2 LYS A 28 16.840 -6.790 -16.098 1.00 42.20 H new ATOM 0 HB3 LYS A 28 16.072 -5.861 -14.825 1.00 42.20 H new ATOM 0 HG2 LYS A 28 18.048 -4.674 -15.234 1.00 61.11 H new ATOM 0 HG3 LYS A 28 18.441 -5.616 -13.810 1.00 61.11 H new ATOM 0 HD2 LYS A 28 19.489 -7.357 -15.295 1.00 63.24 H new ATOM 0 HD3 LYS A 28 19.163 -6.335 -16.680 1.00 63.24 H new ATOM 0 HE2 LYS A 28 20.890 -5.571 -14.290 1.00 34.52 H new ATOM 0 HE3 LYS A 28 21.490 -6.071 -15.859 1.00 34.52 H new ATOM 0 HZ1 LYS A 28 21.532 -3.718 -15.785 1.00 25.10 H new ATOM 0 HZ2 LYS A 28 20.253 -4.140 -16.819 1.00 25.10 H new ATOM 0 HZ3 LYS A 28 19.928 -3.620 -15.236 1.00 25.10 H new ATOM 401 N TRP A 29 15.216 -9.274 -13.266 1.00 31.41 N ATOM 402 CA TRP A 29 13.874 -9.762 -12.971 1.00 42.43 C ATOM 403 C TRP A 29 13.785 -10.281 -11.540 1.00 31.51 C ATOM 404 O TRP A 29 14.739 -10.170 -10.769 1.00 3.13 O ATOM 405 CB TRP A 29 13.483 -10.868 -13.953 1.00 32.13 C ATOM 406 CG TRP A 29 14.494 -11.971 -14.037 1.00 73.24 C ATOM 407 CD1 TRP A 29 15.481 -12.249 -13.135 1.00 40.14 C ATOM 408 CD2 TRP A 29 14.617 -12.943 -15.082 1.00 44.13 C ATOM 409 NE1 TRP A 29 16.210 -13.335 -13.556 1.00 31.43 N ATOM 410 CE2 TRP A 29 15.699 -13.779 -14.747 1.00 72.32 C ATOM 411 CE3 TRP A 29 13.917 -13.189 -16.266 1.00 30.31 C ATOM 412 CZ2 TRP A 29 16.097 -14.842 -15.555 1.00 63.02 C ATOM 413 CZ3 TRP A 29 14.312 -14.243 -17.066 1.00 21.22 C ATOM 414 CH2 TRP A 29 15.393 -15.059 -16.708 1.00 64.04 C ATOM 0 H TRP A 29 15.967 -9.869 -12.917 1.00 31.41 H new ATOM 0 HA TRP A 29 13.180 -8.928 -13.079 1.00 42.43 H new ATOM 0 HB2 TRP A 29 12.522 -11.287 -13.654 1.00 32.13 H new ATOM 0 HB3 TRP A 29 13.347 -10.433 -14.943 1.00 32.13 H new ATOM 0 HD1 TRP A 29 15.662 -11.697 -12.225 1.00 40.14 H new ATOM 0 HE1 TRP A 29 17.003 -13.744 -13.062 1.00 31.43 H new ATOM 0 HE3 TRP A 29 13.082 -12.566 -16.550 1.00 30.31 H new ATOM 0 HZ2 TRP A 29 16.931 -15.472 -15.281 1.00 63.02 H new ATOM 0 HZ3 TRP A 29 13.778 -14.442 -17.984 1.00 21.22 H new ATOM 0 HH2 TRP A 29 15.676 -15.876 -17.355 1.00 64.04 H new ATOM 425 N CYS A 30 12.636 -10.848 -11.191 1.00 44.54 N ATOM 426 CA CYS A 30 12.423 -11.384 -9.852 1.00 1.53 C ATOM 427 C CYS A 30 12.710 -12.883 -9.814 1.00 31.32 C ATOM 428 O CYS A 30 12.777 -13.540 -10.854 1.00 74.25 O ATOM 429 CB CYS A 30 10.987 -11.118 -9.396 1.00 64.32 C ATOM 430 SG CYS A 30 10.777 -9.562 -8.473 1.00 55.01 S ATOM 0 H CYS A 30 11.837 -10.948 -11.817 1.00 44.54 H new ATOM 0 HA CYS A 30 13.112 -10.882 -9.173 1.00 1.53 H new ATOM 0 HB2 CYS A 30 10.337 -11.100 -10.271 1.00 64.32 H new ATOM 0 HB3 CYS A 30 10.656 -11.947 -8.770 1.00 64.32 H new ATOM 435 N LYS A 31 12.879 -13.417 -8.609 1.00 1.34 N ATOM 436 CA LYS A 31 13.157 -14.837 -8.434 1.00 53.31 C ATOM 437 C LYS A 31 12.396 -15.397 -7.237 1.00 30.41 C ATOM 438 O LYS A 31 12.121 -14.682 -6.274 1.00 2.12 O ATOM 439 CB LYS A 31 14.659 -15.064 -8.248 1.00 64.22 C ATOM 440 CG LYS A 31 15.515 -14.350 -9.279 1.00 62.34 C ATOM 441 CD LYS A 31 15.345 -14.957 -10.662 1.00 21.52 C ATOM 442 CE LYS A 31 16.544 -15.810 -11.047 1.00 41.12 C ATOM 443 NZ LYS A 31 16.311 -17.253 -10.764 1.00 11.43 N1+ ATOM 0 H LYS A 31 12.828 -12.887 -7.739 1.00 1.34 H new ATOM 0 HA LYS A 31 12.824 -15.360 -9.331 1.00 53.31 H new ATOM 0 HB2 LYS A 31 14.948 -14.727 -7.252 1.00 64.22 H new ATOM 0 HB3 LYS A 31 14.865 -16.133 -8.295 1.00 64.22 H new ATOM 0 HG2 LYS A 31 15.246 -13.294 -9.308 1.00 62.34 H new ATOM 0 HG3 LYS A 31 16.563 -14.404 -8.983 1.00 62.34 H new ATOM 0 HD2 LYS A 31 14.441 -15.566 -10.685 1.00 21.52 H new ATOM 0 HD3 LYS A 31 15.212 -14.162 -11.396 1.00 21.52 H new ATOM 0 HE2 LYS A 31 16.758 -15.678 -12.108 1.00 41.12 H new ATOM 0 HE3 LYS A 31 17.423 -15.470 -10.499 1.00 41.12 H new ATOM 0 HZ1 LYS A 31 17.151 -17.801 -11.040 1.00 11.43 H new ATOM 0 HZ2 LYS A 31 16.131 -17.383 -9.748 1.00 11.43 H new ATOM 0 HZ3 LYS A 31 15.488 -17.585 -11.306 1.00 11.43 H new ATOM 457 N VAL A 32 12.059 -16.681 -7.303 1.00 34.04 N ATOM 458 CA VAL A 32 11.331 -17.337 -6.223 1.00 65.25 C ATOM 459 C VAL A 32 12.001 -18.649 -5.828 1.00 2.32 C ATOM 460 O VAL A 32 12.319 -19.479 -6.681 1.00 22.20 O ATOM 461 CB VAL A 32 9.870 -17.619 -6.621 1.00 73.43 C ATOM 462 CG1 VAL A 32 9.813 -18.559 -7.815 1.00 11.10 C ATOM 463 CG2 VAL A 32 9.100 -18.193 -5.443 1.00 60.31 C ATOM 0 H VAL A 32 12.278 -17.288 -8.093 1.00 34.04 H new ATOM 0 HA VAL A 32 11.343 -16.655 -5.373 1.00 65.25 H new ATOM 0 HB VAL A 32 9.402 -16.678 -6.909 1.00 73.43 H new ATOM 0 HG11 VAL A 32 8.773 -18.746 -8.081 1.00 11.10 H new ATOM 0 HG12 VAL A 32 10.328 -18.104 -8.661 1.00 11.10 H new ATOM 0 HG13 VAL A 32 10.297 -19.501 -7.560 1.00 11.10 H new ATOM 0 HG21 VAL A 32 8.070 -18.386 -5.741 1.00 60.31 H new ATOM 0 HG22 VAL A 32 9.566 -19.125 -5.123 1.00 60.31 H new ATOM 0 HG23 VAL A 32 9.111 -17.480 -4.619 1.00 60.31 H new ATOM 473 N LEU A 33 12.212 -18.831 -4.529 1.00 35.50 N ATOM 474 CA LEU A 33 12.843 -20.044 -4.018 1.00 75.13 C ATOM 475 C LEU A 33 11.901 -21.238 -4.134 1.00 13.13 C ATOM 476 O LEU A 33 10.682 -21.092 -4.038 1.00 43.41 O ATOM 477 CB LEU A 33 13.262 -19.849 -2.561 1.00 4.12 C ATOM 478 CG LEU A 33 14.087 -18.596 -2.260 1.00 42.40 C ATOM 479 CD1 LEU A 33 13.906 -18.172 -0.812 1.00 61.02 C ATOM 480 CD2 LEU A 33 15.557 -18.841 -2.567 1.00 62.44 C ATOM 0 H LEU A 33 11.956 -18.154 -3.810 1.00 35.50 H new ATOM 0 HA LEU A 33 13.729 -20.245 -4.620 1.00 75.13 H new ATOM 0 HB2 LEU A 33 12.363 -19.824 -1.946 1.00 4.12 H new ATOM 0 HB3 LEU A 33 13.837 -20.721 -2.250 1.00 4.12 H new ATOM 0 HG LEU A 33 13.732 -17.788 -2.899 1.00 42.40 H new ATOM 0 HD11 LEU A 33 14.500 -17.279 -0.617 1.00 61.02 H new ATOM 0 HD12 LEU A 33 12.854 -17.955 -0.625 1.00 61.02 H new ATOM 0 HD13 LEU A 33 14.233 -18.977 -0.154 1.00 61.02 H new ATOM 0 HD21 LEU A 33 16.130 -17.940 -2.347 1.00 62.44 H new ATOM 0 HD22 LEU A 33 15.925 -19.663 -1.953 1.00 62.44 H new ATOM 0 HD23 LEU A 33 15.671 -19.096 -3.621 1.00 62.44 H new