USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=5 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 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.22 K(o=-0.22,f=-2.7) 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 -31:sc= -0.375 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 4.029 -4.608 -3.881 1.00 61.14 N ATOM 29 CA CYS A 3 5.405 -5.047 -4.074 1.00 54.52 C ATOM 30 C CYS A 3 5.543 -5.856 -5.361 1.00 4.43 C ATOM 31 O CYS A 3 4.563 -6.390 -5.881 1.00 45.13 O ATOM 32 CB CYS A 3 5.868 -5.884 -2.881 1.00 25.33 C ATOM 33 SG CYS A 3 5.015 -7.485 -2.719 1.00 61.41 S ATOM 0 HA CYS A 3 6.034 -4.161 -4.153 1.00 54.52 H new ATOM 0 HB2 CYS A 3 6.939 -6.063 -2.971 1.00 25.33 H new ATOM 0 HB3 CYS A 3 5.716 -5.310 -1.967 1.00 25.33 H new ATOM 38 N LYS A 4 6.768 -5.943 -5.870 1.00 51.35 N ATOM 39 CA LYS A 4 7.036 -6.688 -7.095 1.00 63.21 C ATOM 40 C LYS A 4 6.528 -8.121 -6.982 1.00 14.51 C ATOM 41 O LYS A 4 6.081 -8.550 -5.919 1.00 75.33 O ATOM 42 CB LYS A 4 8.537 -6.689 -7.396 1.00 74.44 C ATOM 43 CG LYS A 4 8.943 -5.695 -8.469 1.00 52.44 C ATOM 44 CD LYS A 4 8.564 -4.275 -8.087 1.00 1.14 C ATOM 45 CE LYS A 4 9.095 -3.266 -9.094 1.00 12.25 C ATOM 46 NZ LYS A 4 9.055 -1.876 -8.560 1.00 43.31 N1+ ATOM 0 H LYS A 4 7.590 -5.507 -5.453 1.00 51.35 H new ATOM 0 HA LYS A 4 6.508 -6.198 -7.913 1.00 63.21 H new ATOM 0 HB2 LYS A 4 9.083 -6.465 -6.480 1.00 74.44 H new ATOM 0 HB3 LYS A 4 8.836 -7.690 -7.708 1.00 74.44 H new ATOM 0 HG2 LYS A 4 10.019 -5.754 -8.632 1.00 52.44 H new ATOM 0 HG3 LYS A 4 8.463 -5.959 -9.411 1.00 52.44 H new ATOM 0 HD2 LYS A 4 7.479 -4.191 -8.024 1.00 1.14 H new ATOM 0 HD3 LYS A 4 8.959 -4.046 -7.097 1.00 1.14 H new ATOM 0 HE2 LYS A 4 10.120 -3.523 -9.360 1.00 12.25 H new ATOM 0 HE3 LYS A 4 8.505 -3.321 -10.009 1.00 12.25 H new ATOM 0 HZ1 LYS A 4 9.425 -1.218 -9.276 1.00 43.31 H new ATOM 0 HZ2 LYS A 4 8.073 -1.621 -8.330 1.00 43.31 H new ATOM 0 HZ3 LYS A 4 9.639 -1.817 -7.701 1.00 43.31 H new ATOM 60 N GLY A 5 6.598 -8.858 -8.087 1.00 61.21 N ATOM 61 CA GLY A 5 6.143 -10.235 -8.091 1.00 24.52 C ATOM 62 C GLY A 5 7.267 -11.217 -8.358 1.00 12.03 C ATOM 63 O GLY A 5 8.279 -11.219 -7.656 1.00 44.11 O ATOM 0 H GLY A 5 6.962 -8.525 -8.980 1.00 61.21 H new ATOM 0 HA2 GLY A 5 5.684 -10.465 -7.129 1.00 24.52 H new ATOM 0 HA3 GLY A 5 5.370 -10.357 -8.850 1.00 24.52 H new ATOM 67 N PHE A 6 7.089 -12.056 -9.373 1.00 74.41 N ATOM 68 CA PHE A 6 8.095 -13.049 -9.728 1.00 14.12 C ATOM 69 C PHE A 6 8.634 -12.798 -11.133 1.00 20.32 C ATOM 70 O PHE A 6 9.807 -13.048 -11.414 1.00 30.10 O ATOM 71 CB PHE A 6 7.505 -14.459 -9.640 1.00 62.42 C ATOM 72 CG PHE A 6 8.412 -15.523 -10.187 1.00 64.14 C ATOM 73 CD1 PHE A 6 9.699 -15.674 -9.695 1.00 22.52 C ATOM 74 CD2 PHE A 6 7.979 -16.374 -11.190 1.00 43.12 C ATOM 75 CE1 PHE A 6 10.537 -16.653 -10.196 1.00 21.53 C ATOM 76 CE2 PHE A 6 8.811 -17.355 -11.696 1.00 4.40 C ATOM 77 CZ PHE A 6 10.092 -17.495 -11.197 1.00 31.41 C ATOM 0 H PHE A 6 6.258 -12.068 -9.964 1.00 74.41 H new ATOM 0 HA PHE A 6 8.920 -12.963 -9.020 1.00 14.12 H new ATOM 0 HB2 PHE A 6 7.279 -14.685 -8.598 1.00 62.42 H new ATOM 0 HB3 PHE A 6 6.560 -14.484 -10.183 1.00 62.42 H new ATOM 0 HD1 PHE A 6 10.051 -15.020 -8.911 1.00 22.52 H new ATOM 0 HD2 PHE A 6 6.978 -16.270 -11.582 1.00 43.12 H new ATOM 0 HE1 PHE A 6 11.538 -16.759 -9.805 1.00 21.53 H new ATOM 0 HE2 PHE A 6 8.461 -18.011 -12.480 1.00 4.40 H new ATOM 0 HZ PHE A 6 10.744 -18.261 -11.589 1.00 31.41 H new ATOM 87 N TRP A 7 7.771 -12.303 -12.012 1.00 11.32 N ATOM 88 CA TRP A 7 8.159 -12.018 -13.389 1.00 4.43 C ATOM 89 C TRP A 7 8.308 -10.518 -13.613 1.00 5.24 C ATOM 90 O TRP A 7 8.578 -10.069 -14.727 1.00 41.31 O ATOM 91 CB TRP A 7 7.127 -12.592 -14.361 1.00 72.42 C ATOM 92 CG TRP A 7 7.418 -14.003 -14.772 1.00 54.44 C ATOM 93 CD1 TRP A 7 6.763 -15.128 -14.360 1.00 11.44 C ATOM 94 CD2 TRP A 7 8.442 -14.440 -15.673 1.00 32.22 C ATOM 95 NE1 TRP A 7 7.318 -16.238 -14.951 1.00 40.53 N ATOM 96 CE2 TRP A 7 8.348 -15.842 -15.762 1.00 53.24 C ATOM 97 CE3 TRP A 7 9.426 -13.782 -16.415 1.00 11.41 C ATOM 98 CZ2 TRP A 7 9.202 -16.596 -16.563 1.00 5.53 C ATOM 99 CZ3 TRP A 7 10.273 -14.531 -17.210 1.00 41.22 C ATOM 100 CH2 TRP A 7 10.157 -15.926 -17.279 1.00 75.31 C ATOM 0 H TRP A 7 6.797 -12.090 -11.796 1.00 11.32 H new ATOM 0 HA TRP A 7 9.123 -12.491 -13.574 1.00 4.43 H new ATOM 0 HB2 TRP A 7 6.141 -12.552 -13.898 1.00 72.42 H new ATOM 0 HB3 TRP A 7 7.087 -11.963 -15.250 1.00 72.42 H new ATOM 0 HD1 TRP A 7 5.931 -15.143 -13.671 1.00 11.44 H new ATOM 0 HE1 TRP A 7 7.012 -17.201 -14.809 1.00 40.53 H new ATOM 0 HE3 TRP A 7 9.523 -12.707 -16.368 1.00 11.41 H new ATOM 0 HZ2 TRP A 7 9.114 -17.671 -16.617 1.00 5.53 H new ATOM 0 HZ3 TRP A 7 11.037 -14.033 -17.788 1.00 41.22 H new ATOM 0 HH2 TRP A 7 10.834 -16.483 -17.909 1.00 75.31 H new ATOM 111 N LYS A 8 8.133 -9.744 -12.546 1.00 51.55 N ATOM 112 CA LYS A 8 8.249 -8.292 -12.626 1.00 1.40 C ATOM 113 C LYS A 8 9.686 -7.877 -12.919 1.00 33.31 C ATOM 114 O LYS A 8 10.581 -8.719 -13.005 1.00 34.14 O ATOM 115 CB LYS A 8 7.777 -7.650 -11.319 1.00 74.13 C ATOM 116 CG LYS A 8 6.265 -7.570 -11.192 1.00 62.42 C ATOM 117 CD LYS A 8 5.664 -6.659 -12.249 1.00 54.31 C ATOM 118 CE LYS A 8 4.211 -6.331 -11.940 1.00 64.31 C ATOM 119 NZ LYS A 8 3.537 -5.667 -13.090 1.00 3.33 N1+ ATOM 0 H LYS A 8 7.910 -10.098 -11.616 1.00 51.55 H new ATOM 0 HA LYS A 8 7.616 -7.946 -13.443 1.00 1.40 H new ATOM 0 HB2 LYS A 8 8.174 -8.221 -10.480 1.00 74.13 H new ATOM 0 HB3 LYS A 8 8.193 -6.645 -11.247 1.00 74.13 H new ATOM 0 HG2 LYS A 8 5.838 -8.568 -11.285 1.00 62.42 H new ATOM 0 HG3 LYS A 8 6.001 -7.202 -10.201 1.00 62.42 H new ATOM 0 HD2 LYS A 8 6.242 -5.737 -12.307 1.00 54.31 H new ATOM 0 HD3 LYS A 8 5.730 -7.139 -13.225 1.00 54.31 H new ATOM 0 HE2 LYS A 8 3.678 -7.247 -11.686 1.00 64.31 H new ATOM 0 HE3 LYS A 8 4.163 -5.681 -11.066 1.00 64.31 H new ATOM 0 HZ1 LYS A 8 2.549 -5.459 -12.841 1.00 3.33 H new ATOM 0 HZ2 LYS A 8 4.030 -4.780 -13.317 1.00 3.33 H new ATOM 0 HZ3 LYS A 8 3.560 -6.297 -13.917 1.00 3.33 H new ATOM 133 N SER A 9 9.903 -6.575 -13.069 1.00 2.23 N ATOM 134 CA SER A 9 11.232 -6.048 -13.355 1.00 24.10 C ATOM 135 C SER A 9 11.794 -5.306 -12.146 1.00 72.15 C ATOM 136 O SER A 9 11.215 -4.324 -11.681 1.00 12.02 O ATOM 137 CB SER A 9 11.184 -5.112 -14.564 1.00 32.24 C ATOM 138 OG SER A 9 10.989 -5.839 -15.764 1.00 32.31 O ATOM 0 H SER A 9 9.175 -5.865 -12.997 1.00 2.23 H new ATOM 0 HA SER A 9 11.888 -6.889 -13.581 1.00 24.10 H new ATOM 0 HB2 SER A 9 10.377 -4.390 -14.437 1.00 32.24 H new ATOM 0 HB3 SER A 9 12.113 -4.545 -14.626 1.00 32.24 H new ATOM 0 HG SER A 9 10.960 -5.218 -16.522 1.00 32.31 H new ATOM 144 N CYS A 10 12.926 -5.783 -11.641 1.00 31.30 N ATOM 145 CA CYS A 10 13.568 -5.169 -10.485 1.00 0.04 C ATOM 146 C CYS A 10 15.072 -5.036 -10.705 1.00 71.24 C ATOM 147 O CYS A 10 15.644 -5.693 -11.575 1.00 63.40 O ATOM 148 CB CYS A 10 13.296 -5.993 -9.226 1.00 71.41 C ATOM 149 SG CYS A 10 14.196 -7.576 -9.165 1.00 71.51 S ATOM 0 H CYS A 10 13.419 -6.594 -12.015 1.00 31.30 H new ATOM 0 HA CYS A 10 13.148 -4.172 -10.355 1.00 0.04 H new ATOM 0 HB2 CYS A 10 13.565 -5.400 -8.352 1.00 71.41 H new ATOM 0 HB3 CYS A 10 12.226 -6.192 -9.159 1.00 71.41 H new ATOM 154 N VAL A 11 15.708 -4.182 -9.910 1.00 11.35 N ATOM 155 CA VAL A 11 17.146 -3.964 -10.015 1.00 21.30 C ATOM 156 C VAL A 11 17.869 -4.447 -8.763 1.00 12.42 C ATOM 157 O VAL A 11 17.292 -4.539 -7.680 1.00 64.05 O ATOM 158 CB VAL A 11 17.473 -2.476 -10.242 1.00 2.54 C ATOM 159 CG1 VAL A 11 17.214 -2.086 -11.688 1.00 1.43 C ATOM 160 CG2 VAL A 11 16.666 -1.603 -9.292 1.00 21.03 C ATOM 0 H VAL A 11 15.250 -3.629 -9.185 1.00 11.35 H new ATOM 0 HA VAL A 11 17.491 -4.539 -10.874 1.00 21.30 H new ATOM 0 HB VAL A 11 18.531 -2.319 -10.034 1.00 2.54 H new ATOM 0 HG11 VAL A 11 17.451 -1.031 -11.828 1.00 1.43 H new ATOM 0 HG12 VAL A 11 17.840 -2.689 -12.345 1.00 1.43 H new ATOM 0 HG13 VAL A 11 16.165 -2.257 -11.929 1.00 1.43 H new ATOM 0 HG21 VAL A 11 16.909 -0.555 -9.466 1.00 21.03 H new ATOM 0 HG22 VAL A 11 15.602 -1.762 -9.467 1.00 21.03 H new ATOM 0 HG23 VAL A 11 16.908 -1.866 -8.262 1.00 21.03 H new ATOM 170 N PRO A 12 19.164 -4.763 -8.913 1.00 12.43 N ATOM 171 CA PRO A 12 19.994 -5.242 -7.803 1.00 32.44 C ATOM 172 C PRO A 12 20.279 -4.149 -6.779 1.00 74.42 C ATOM 173 O PRO A 12 20.666 -3.037 -7.134 1.00 32.53 O ATOM 174 CB PRO A 12 21.290 -5.678 -8.493 1.00 14.43 C ATOM 175 CG PRO A 12 21.344 -4.869 -9.743 1.00 24.34 C ATOM 176 CD PRO A 12 19.916 -4.679 -10.175 1.00 32.14 C ATOM 0 HA PRO A 12 19.504 -6.038 -7.241 1.00 32.44 H new ATOM 0 HB2 PRO A 12 22.158 -5.489 -7.861 1.00 14.43 H new ATOM 0 HB3 PRO A 12 21.282 -6.746 -8.712 1.00 14.43 H new ATOM 0 HG2 PRO A 12 21.829 -3.909 -9.566 1.00 24.34 H new ATOM 0 HG3 PRO A 12 21.920 -5.380 -10.514 1.00 24.34 H new ATOM 0 HD2 PRO A 12 19.770 -3.717 -10.667 1.00 32.14 H new ATOM 0 HD3 PRO A 12 19.604 -5.449 -10.881 1.00 32.14 H new ATOM 184 N GLY A 13 20.083 -4.473 -5.504 1.00 4.33 N ATOM 185 CA GLY A 13 20.324 -3.508 -4.447 1.00 32.52 C ATOM 186 C GLY A 13 19.039 -2.946 -3.872 1.00 64.23 C ATOM 187 O GLY A 13 19.003 -2.510 -2.722 1.00 14.33 O ATOM 0 H GLY A 13 19.762 -5.387 -5.185 1.00 4.33 H new ATOM 0 HA2 GLY A 13 20.898 -3.982 -3.651 1.00 32.52 H new ATOM 0 HA3 GLY A 13 20.932 -2.691 -4.836 1.00 32.52 H new ATOM 191 N LYS A 14 17.981 -2.953 -4.676 1.00 0.04 N ATOM 192 CA LYS A 14 16.687 -2.439 -4.241 1.00 54.41 C ATOM 193 C LYS A 14 15.860 -3.537 -3.581 1.00 4.00 C ATOM 194 O LYS A 14 15.257 -3.325 -2.529 1.00 23.42 O ATOM 195 CB LYS A 14 15.922 -1.856 -5.431 1.00 54.03 C ATOM 196 CG LYS A 14 16.325 -0.432 -5.775 1.00 64.22 C ATOM 197 CD LYS A 14 17.759 -0.364 -6.273 1.00 44.52 C ATOM 198 CE LYS A 14 18.051 0.964 -6.954 1.00 40.23 C ATOM 199 NZ LYS A 14 18.360 2.037 -5.969 1.00 23.42 N1+ ATOM 0 H LYS A 14 17.994 -3.309 -5.632 1.00 0.04 H new ATOM 0 HA LYS A 14 16.864 -1.651 -3.508 1.00 54.41 H new ATOM 0 HB2 LYS A 14 16.083 -2.491 -6.302 1.00 54.03 H new ATOM 0 HB3 LYS A 14 14.854 -1.880 -5.213 1.00 54.03 H new ATOM 0 HG2 LYS A 14 15.655 -0.037 -6.538 1.00 64.22 H new ATOM 0 HG3 LYS A 14 16.214 0.201 -4.895 1.00 64.22 H new ATOM 0 HD2 LYS A 14 18.443 -0.503 -5.436 1.00 44.52 H new ATOM 0 HD3 LYS A 14 17.941 -1.180 -6.972 1.00 44.52 H new ATOM 0 HE2 LYS A 14 18.892 0.845 -7.637 1.00 40.23 H new ATOM 0 HE3 LYS A 14 17.192 1.260 -7.556 1.00 40.23 H new ATOM 0 HZ1 LYS A 14 18.553 2.926 -6.473 1.00 23.42 H new ATOM 0 HZ2 LYS A 14 17.548 2.169 -5.333 1.00 23.42 H new ATOM 0 HZ3 LYS A 14 19.195 1.767 -5.412 1.00 23.42 H new ATOM 213 N ASN A 15 15.837 -4.711 -4.203 1.00 73.20 N ATOM 214 CA ASN A 15 15.085 -5.842 -3.674 1.00 14.34 C ATOM 215 C ASN A 15 13.616 -5.477 -3.484 1.00 64.14 C ATOM 216 O ASN A 15 13.051 -5.676 -2.409 1.00 51.44 O ATOM 217 CB ASN A 15 15.683 -6.302 -2.342 1.00 54.45 C ATOM 218 CG ASN A 15 17.148 -6.676 -2.467 1.00 41.41 C ATOM 219 OD1 ASN A 15 17.979 -5.856 -2.856 1.00 64.21 O ATOM 220 ND2 ASN A 15 17.470 -7.921 -2.134 1.00 32.42 N ATOM 0 H ASN A 15 16.331 -4.904 -5.074 1.00 73.20 H new ATOM 0 HA ASN A 15 15.149 -6.657 -4.395 1.00 14.34 H new ATOM 0 HB2 ASN A 15 15.575 -5.507 -1.604 1.00 54.45 H new ATOM 0 HB3 ASN A 15 15.122 -7.160 -1.971 1.00 54.45 H new ATOM 0 HD21 ASN A 15 18.440 -8.231 -2.196 1.00 32.42 H new ATOM 0 HD22 ASN A 15 16.747 -8.567 -1.816 1.00 32.42 H new ATOM 227 N GLU A 16 13.004 -4.943 -4.536 1.00 32.33 N ATOM 228 CA GLU A 16 11.600 -4.550 -4.485 1.00 13.41 C ATOM 229 C GLU A 16 10.699 -5.772 -4.326 1.00 64.50 C ATOM 230 O GLU A 16 9.591 -5.675 -3.797 1.00 74.33 O ATOM 231 CB GLU A 16 11.216 -3.781 -5.750 1.00 71.25 C ATOM 232 CG GLU A 16 12.152 -2.626 -6.069 1.00 14.43 C ATOM 233 CD GLU A 16 12.128 -1.546 -5.005 1.00 4.31 C ATOM 234 OE1 GLU A 16 12.683 -1.780 -3.910 1.00 72.13 O1- ATOM 235 OE2 GLU A 16 11.554 -0.468 -5.266 1.00 53.21 O ATOM 0 H GLU A 16 13.458 -4.772 -5.434 1.00 32.33 H new ATOM 0 HA GLU A 16 11.462 -3.902 -3.619 1.00 13.41 H new ATOM 0 HB2 GLU A 16 11.203 -4.470 -6.594 1.00 71.25 H new ATOM 0 HB3 GLU A 16 10.203 -3.396 -5.637 1.00 71.25 H new ATOM 0 HG2 GLU A 16 13.169 -3.005 -6.174 1.00 14.43 H new ATOM 0 HG3 GLU A 16 11.873 -2.192 -7.029 1.00 14.43 H new ATOM 242 N CYS A 17 11.181 -6.920 -4.788 1.00 11.40 N ATOM 243 CA CYS A 17 10.421 -8.161 -4.700 1.00 22.31 C ATOM 244 C CYS A 17 9.941 -8.402 -3.272 1.00 74.41 C ATOM 245 O CYS A 17 10.495 -7.857 -2.317 1.00 72.35 O ATOM 246 CB CYS A 17 11.274 -9.340 -5.169 1.00 4.44 C ATOM 247 SG CYS A 17 11.858 -9.198 -6.889 1.00 32.42 S ATOM 0 H CYS A 17 12.096 -7.017 -5.228 1.00 11.40 H new ATOM 0 HA CYS A 17 9.549 -8.072 -5.348 1.00 22.31 H new ATOM 0 HB2 CYS A 17 12.137 -9.435 -4.510 1.00 4.44 H new ATOM 0 HB3 CYS A 17 10.694 -10.257 -5.068 1.00 4.44 H new ATOM 252 N CYS A 18 8.907 -9.226 -3.133 1.00 55.14 N ATOM 253 CA CYS A 18 8.350 -9.541 -1.823 1.00 24.25 C ATOM 254 C CYS A 18 9.315 -10.404 -1.016 1.00 71.35 C ATOM 255 O CYS A 18 10.231 -11.013 -1.568 1.00 42.53 O ATOM 256 CB CYS A 18 7.010 -10.262 -1.975 1.00 74.34 C ATOM 257 SG CYS A 18 5.758 -9.318 -2.904 1.00 70.23 S ATOM 0 H CYS A 18 8.438 -9.688 -3.912 1.00 55.14 H new ATOM 0 HA CYS A 18 8.192 -8.604 -1.288 1.00 24.25 H new ATOM 0 HB2 CYS A 18 7.177 -11.215 -2.477 1.00 74.34 H new ATOM 0 HB3 CYS A 18 6.617 -10.489 -0.984 1.00 74.34 H new ATOM 262 N SER A 19 9.104 -10.451 0.296 1.00 22.25 N ATOM 263 CA SER A 19 9.956 -11.236 1.181 1.00 43.45 C ATOM 264 C SER A 19 10.041 -12.685 0.709 1.00 70.33 C ATOM 265 O SER A 19 9.025 -13.316 0.419 1.00 11.24 O ATOM 266 CB SER A 19 9.424 -11.185 2.614 1.00 33.12 C ATOM 267 OG SER A 19 9.936 -12.258 3.386 1.00 24.23 O ATOM 0 H SER A 19 8.349 -9.954 0.769 1.00 22.25 H new ATOM 0 HA SER A 19 10.957 -10.805 1.157 1.00 43.45 H new ATOM 0 HB2 SER A 19 9.701 -10.237 3.075 1.00 33.12 H new ATOM 0 HB3 SER A 19 8.335 -11.228 2.603 1.00 33.12 H new ATOM 0 HG SER A 19 9.583 -12.202 4.298 1.00 24.23 H new ATOM 273 N GLY A 20 11.262 -13.206 0.635 1.00 54.32 N ATOM 274 CA GLY A 20 11.458 -14.576 0.197 1.00 63.31 C ATOM 275 C GLY A 20 11.926 -14.664 -1.242 1.00 44.33 C ATOM 276 O GLY A 20 12.481 -15.680 -1.660 1.00 41.02 O ATOM 0 H GLY A 20 12.118 -12.704 0.870 1.00 54.32 H new ATOM 0 HA2 GLY A 20 12.190 -15.060 0.844 1.00 63.31 H new ATOM 0 HA3 GLY A 20 10.523 -15.126 0.306 1.00 63.31 H new ATOM 280 N TYR A 21 11.701 -13.598 -2.001 1.00 22.43 N ATOM 281 CA TYR A 21 12.101 -13.561 -3.403 1.00 33.31 C ATOM 282 C TYR A 21 13.446 -12.861 -3.568 1.00 73.24 C ATOM 283 O TYR A 21 13.772 -11.934 -2.827 1.00 45.31 O ATOM 284 CB TYR A 21 11.036 -12.847 -4.239 1.00 52.44 C ATOM 285 CG TYR A 21 9.727 -13.598 -4.321 1.00 32.41 C ATOM 286 CD1 TYR A 21 8.907 -13.729 -3.207 1.00 11.45 C ATOM 287 CD2 TYR A 21 9.309 -14.176 -5.514 1.00 74.25 C ATOM 288 CE1 TYR A 21 7.710 -14.416 -3.277 1.00 3.33 C ATOM 289 CE2 TYR A 21 8.112 -14.863 -5.594 1.00 54.23 C ATOM 290 CZ TYR A 21 7.317 -14.981 -4.473 1.00 12.33 C ATOM 291 OH TYR A 21 6.125 -15.664 -4.548 1.00 53.32 O ATOM 0 H TYR A 21 11.244 -12.748 -1.670 1.00 22.43 H new ATOM 0 HA TYR A 21 12.202 -14.588 -3.753 1.00 33.31 H new ATOM 0 HB2 TYR A 21 10.853 -11.860 -3.813 1.00 52.44 H new ATOM 0 HB3 TYR A 21 11.421 -12.693 -5.247 1.00 52.44 H new ATOM 0 HD1 TYR A 21 9.210 -13.286 -2.270 1.00 11.45 H new ATOM 0 HD2 TYR A 21 9.930 -14.087 -6.393 1.00 74.25 H new ATOM 0 HE1 TYR A 21 7.086 -14.510 -2.401 1.00 3.33 H new ATOM 0 HE2 TYR A 21 7.801 -15.305 -6.529 1.00 54.23 H new ATOM 0 HH TYR A 21 5.996 -15.999 -5.460 1.00 53.32 H new ATOM 301 N ALA A 22 14.223 -13.312 -4.547 1.00 51.33 N ATOM 302 CA ALA A 22 15.533 -12.728 -4.813 1.00 3.12 C ATOM 303 C ALA A 22 15.531 -11.949 -6.124 1.00 1.44 C ATOM 304 O ALA A 22 14.612 -12.078 -6.932 1.00 35.51 O ATOM 305 CB ALA A 22 16.598 -13.814 -4.843 1.00 41.01 C ATOM 0 H ALA A 22 13.969 -14.079 -5.169 1.00 51.33 H new ATOM 0 HA ALA A 22 15.763 -12.031 -4.007 1.00 3.12 H new ATOM 0 HB1 ALA A 22 17.571 -13.364 -5.042 1.00 41.01 H new ATOM 0 HB2 ALA A 22 16.625 -14.324 -3.880 1.00 41.01 H new ATOM 0 HB3 ALA A 22 16.363 -14.533 -5.628 1.00 41.01 H new ATOM 311 N CYS A 23 16.566 -11.141 -6.327 1.00 21.01 N ATOM 312 CA CYS A 23 16.684 -10.339 -7.540 1.00 23.22 C ATOM 313 C CYS A 23 17.905 -10.760 -8.353 1.00 64.21 C ATOM 314 O CYS A 23 18.987 -10.967 -7.805 1.00 75.42 O ATOM 315 CB CYS A 23 16.780 -8.853 -7.187 1.00 63.31 C ATOM 316 SG CYS A 23 15.204 -7.950 -7.337 1.00 53.32 S ATOM 0 H CYS A 23 17.335 -11.024 -5.668 1.00 21.01 H new ATOM 0 HA CYS A 23 15.792 -10.505 -8.144 1.00 23.22 H new ATOM 0 HB2 CYS A 23 17.146 -8.756 -6.165 1.00 63.31 H new ATOM 0 HB3 CYS A 23 17.519 -8.383 -7.836 1.00 63.31 H new ATOM 321 N SER A 24 17.721 -10.883 -9.663 1.00 62.22 N ATOM 322 CA SER A 24 18.806 -11.282 -10.553 1.00 42.32 C ATOM 323 C SER A 24 19.179 -10.144 -11.499 1.00 4.53 C ATOM 324 O SER A 24 18.412 -9.789 -12.394 1.00 35.33 O ATOM 325 CB SER A 24 18.405 -12.519 -11.358 1.00 23.52 C ATOM 326 OG SER A 24 19.402 -13.522 -11.282 1.00 60.13 O ATOM 0 H SER A 24 16.832 -10.712 -10.132 1.00 62.22 H new ATOM 0 HA SER A 24 19.675 -11.522 -9.941 1.00 42.32 H new ATOM 0 HB2 SER A 24 17.460 -12.911 -10.981 1.00 23.52 H new ATOM 0 HB3 SER A 24 18.242 -12.242 -12.400 1.00 23.52 H new ATOM 0 HG SER A 24 19.121 -14.303 -11.803 1.00 60.13 H new ATOM 332 N SER A 25 20.363 -9.577 -11.293 1.00 53.21 N ATOM 333 CA SER A 25 20.838 -8.477 -12.124 1.00 62.51 C ATOM 334 C SER A 25 21.196 -8.968 -13.524 1.00 52.10 C ATOM 335 O SER A 25 21.435 -8.171 -14.431 1.00 0.11 O ATOM 336 CB SER A 25 22.055 -7.810 -11.479 1.00 3.21 C ATOM 337 OG SER A 25 22.525 -6.733 -12.270 1.00 24.10 O ATOM 0 H SER A 25 21.011 -9.861 -10.558 1.00 53.21 H new ATOM 0 HA SER A 25 20.034 -7.746 -12.209 1.00 62.51 H new ATOM 0 HB2 SER A 25 21.791 -7.448 -10.486 1.00 3.21 H new ATOM 0 HB3 SER A 25 22.850 -8.544 -11.350 1.00 3.21 H new ATOM 0 HG SER A 25 22.346 -6.919 -13.215 1.00 24.10 H new ATOM 343 N ARG A 26 21.230 -10.286 -13.690 1.00 62.31 N ATOM 344 CA ARG A 26 21.560 -10.886 -14.977 1.00 24.03 C ATOM 345 C ARG A 26 20.490 -10.563 -16.017 1.00 71.54 C ATOM 346 O ARG A 26 20.801 -10.153 -17.135 1.00 33.12 O ATOM 347 CB ARG A 26 21.708 -12.402 -14.836 1.00 32.33 C ATOM 348 CG ARG A 26 22.529 -13.040 -15.944 1.00 34.31 C ATOM 349 CD ARG A 26 22.295 -14.540 -16.017 1.00 74.15 C ATOM 350 NE ARG A 26 23.070 -15.163 -17.087 1.00 34.12 N ATOM 351 CZ ARG A 26 22.759 -15.063 -18.375 1.00 62.23 C ATOM 352 NH1 ARG A 26 21.694 -14.368 -18.750 1.00 4.20 N1+ ATOM 353 NH2 ARG A 26 23.513 -15.659 -19.289 1.00 25.53 N ATOM 0 H ARG A 26 21.033 -10.959 -12.949 1.00 62.31 H new ATOM 0 HA ARG A 26 22.508 -10.466 -15.312 1.00 24.03 H new ATOM 0 HB2 ARG A 26 22.174 -12.625 -13.876 1.00 32.33 H new ATOM 0 HB3 ARG A 26 20.717 -12.855 -14.823 1.00 32.33 H new ATOM 0 HG2 ARG A 26 22.270 -12.583 -16.899 1.00 34.31 H new ATOM 0 HG3 ARG A 26 23.587 -12.844 -15.773 1.00 34.31 H new ATOM 0 HD2 ARG A 26 22.562 -14.995 -15.063 1.00 74.15 H new ATOM 0 HD3 ARG A 26 21.234 -14.734 -16.177 1.00 74.15 H new ATOM 0 HE ARG A 26 23.896 -15.705 -16.831 1.00 34.12 H new ATOM 0 HH11 ARG A 26 21.112 -13.909 -18.049 1.00 4.20 H new ATOM 0 HH12 ARG A 26 21.457 -14.292 -19.739 1.00 4.20 H new ATOM 0 HH21 ARG A 26 24.333 -16.195 -19.004 1.00 25.53 H new ATOM 0 HH22 ARG A 26 23.273 -15.582 -20.277 1.00 25.53 H new ATOM 367 N ASP A 27 19.230 -10.752 -15.640 1.00 53.53 N ATOM 368 CA ASP A 27 18.114 -10.481 -16.539 1.00 64.32 C ATOM 369 C ASP A 27 17.250 -9.343 -16.005 1.00 51.53 C ATOM 370 O ASP A 27 16.274 -8.939 -16.638 1.00 70.30 O ATOM 371 CB ASP A 27 17.265 -11.739 -16.725 1.00 24.43 C ATOM 372 CG ASP A 27 17.386 -12.317 -18.121 1.00 71.42 C ATOM 373 OD1 ASP A 27 18.415 -12.962 -18.409 1.00 61.54 O ATOM 374 OD2 ASP A 27 16.450 -12.124 -18.927 1.00 34.43 O1- ATOM 0 H ASP A 27 18.956 -11.092 -14.718 1.00 53.53 H new ATOM 0 HA ASP A 27 18.521 -10.181 -17.504 1.00 64.32 H new ATOM 0 HB2 ASP A 27 17.569 -12.490 -15.996 1.00 24.43 H new ATOM 0 HB3 ASP A 27 16.221 -11.502 -16.522 1.00 24.43 H new ATOM 379 N LYS A 28 17.615 -8.829 -14.834 1.00 24.22 N ATOM 380 CA LYS A 28 16.874 -7.737 -14.214 1.00 42.13 C ATOM 381 C LYS A 28 15.420 -8.134 -13.973 1.00 72.43 C ATOM 382 O LYS A 28 14.500 -7.430 -14.389 1.00 12.12 O ATOM 383 CB LYS A 28 16.934 -6.488 -15.094 1.00 42.20 C ATOM 384 CG LYS A 28 18.207 -5.679 -14.916 1.00 61.11 C ATOM 385 CD LYS A 28 19.263 -6.068 -15.936 1.00 63.24 C ATOM 386 CE LYS A 28 20.026 -4.853 -16.442 1.00 34.52 C ATOM 387 NZ LYS A 28 19.299 -4.161 -17.542 1.00 25.10 N1+ ATOM 0 H LYS A 28 18.419 -9.152 -14.296 1.00 24.22 H new ATOM 0 HA LYS A 28 17.337 -7.518 -13.252 1.00 42.13 H new ATOM 0 HB2 LYS A 28 16.846 -6.785 -16.139 1.00 42.20 H new ATOM 0 HB3 LYS A 28 16.076 -5.854 -14.869 1.00 42.20 H new ATOM 0 HG2 LYS A 28 17.981 -4.617 -15.013 1.00 61.11 H new ATOM 0 HG3 LYS A 28 18.598 -5.831 -13.910 1.00 61.11 H new ATOM 0 HD2 LYS A 28 19.960 -6.775 -15.487 1.00 63.24 H new ATOM 0 HD3 LYS A 28 18.789 -6.577 -16.776 1.00 63.24 H new ATOM 0 HE2 LYS A 28 20.188 -4.157 -15.619 1.00 34.52 H new ATOM 0 HE3 LYS A 28 21.010 -5.163 -16.795 1.00 34.52 H new ATOM 0 HZ1 LYS A 28 19.851 -3.339 -17.860 1.00 25.10 H new ATOM 0 HZ2 LYS A 28 19.167 -4.818 -18.338 1.00 25.10 H new ATOM 0 HZ3 LYS A 28 18.371 -3.843 -17.198 1.00 25.10 H new ATOM 401 N TRP A 29 15.223 -9.261 -13.300 1.00 31.41 N ATOM 402 CA TRP A 29 13.881 -9.749 -13.004 1.00 42.43 C ATOM 403 C TRP A 29 13.793 -10.265 -11.571 1.00 31.51 C ATOM 404 O TRP A 29 14.747 -10.151 -10.800 1.00 3.13 O ATOM 405 CB TRP A 29 13.491 -10.858 -13.983 1.00 32.13 C ATOM 406 CG TRP A 29 14.503 -11.961 -14.063 1.00 73.24 C ATOM 407 CD1 TRP A 29 15.489 -12.236 -13.160 1.00 40.14 C ATOM 408 CD2 TRP A 29 14.627 -12.936 -15.105 1.00 44.13 C ATOM 409 NE1 TRP A 29 16.220 -13.322 -13.578 1.00 31.43 N ATOM 410 CE2 TRP A 29 15.710 -13.771 -14.768 1.00 72.32 C ATOM 411 CE3 TRP A 29 13.927 -13.185 -16.289 1.00 30.31 C ATOM 412 CZ2 TRP A 29 16.108 -14.834 -15.572 1.00 63.02 C ATOM 413 CZ3 TRP A 29 14.324 -14.241 -17.086 1.00 21.22 C ATOM 414 CH2 TRP A 29 15.406 -15.055 -16.726 1.00 64.04 C ATOM 0 H TRP A 29 15.975 -9.854 -12.949 1.00 31.41 H new ATOM 0 HA TRP A 29 13.186 -8.916 -13.114 1.00 42.43 H new ATOM 0 HB2 TRP A 29 12.530 -11.277 -13.683 1.00 32.13 H new ATOM 0 HB3 TRP A 29 13.355 -10.426 -14.975 1.00 32.13 H new ATOM 0 HD1 TRP A 29 15.668 -11.682 -12.251 1.00 40.14 H new ATOM 0 HE1 TRP A 29 17.014 -13.728 -13.083 1.00 31.43 H new ATOM 0 HE3 TRP A 29 13.091 -12.563 -16.575 1.00 30.31 H new ATOM 0 HZ2 TRP A 29 16.941 -15.463 -15.295 1.00 63.02 H new ATOM 0 HZ3 TRP A 29 13.791 -14.443 -18.003 1.00 21.22 H new ATOM 0 HH2 TRP A 29 15.692 -15.872 -17.371 1.00 64.04 H new ATOM 425 N CYS A 30 12.644 -10.832 -11.221 1.00 44.54 N ATOM 426 CA CYS A 30 12.431 -11.365 -9.881 1.00 1.53 C ATOM 427 C CYS A 30 12.732 -12.859 -9.836 1.00 31.32 C ATOM 428 O CYS A 30 12.811 -13.520 -10.872 1.00 74.25 O ATOM 429 CB CYS A 30 10.991 -11.108 -9.429 1.00 64.32 C ATOM 430 SG CYS A 30 10.753 -9.521 -8.569 1.00 55.01 S ATOM 0 H CYS A 30 11.845 -10.934 -11.847 1.00 44.54 H new ATOM 0 HA CYS A 30 13.114 -10.855 -9.201 1.00 1.53 H new ATOM 0 HB2 CYS A 30 10.337 -11.138 -10.301 1.00 64.32 H new ATOM 0 HB3 CYS A 30 10.679 -11.917 -8.769 1.00 64.32 H new ATOM 435 N LYS A 31 12.897 -13.388 -8.627 1.00 1.34 N ATOM 436 CA LYS A 31 13.187 -14.806 -8.446 1.00 53.31 C ATOM 437 C LYS A 31 12.452 -15.360 -7.230 1.00 30.41 C ATOM 438 O LYS A 31 12.165 -14.630 -6.280 1.00 2.12 O ATOM 439 CB LYS A 31 14.693 -15.023 -8.287 1.00 64.22 C ATOM 440 CG LYS A 31 15.524 -14.328 -9.351 1.00 62.34 C ATOM 441 CD LYS A 31 15.341 -14.976 -10.713 1.00 21.52 C ATOM 442 CE LYS A 31 16.533 -15.847 -11.079 1.00 41.12 C ATOM 443 NZ LYS A 31 16.288 -17.282 -10.767 1.00 11.43 N1+ ATOM 0 H LYS A 31 12.835 -12.856 -7.759 1.00 1.34 H new ATOM 0 HA LYS A 31 12.841 -15.338 -9.332 1.00 53.31 H new ATOM 0 HB2 LYS A 31 15.001 -14.664 -7.305 1.00 64.22 H new ATOM 0 HB3 LYS A 31 14.902 -16.092 -8.316 1.00 64.22 H new ATOM 0 HG2 LYS A 31 15.241 -13.277 -9.406 1.00 62.34 H new ATOM 0 HG3 LYS A 31 16.577 -14.360 -9.070 1.00 62.34 H new ATOM 0 HD2 LYS A 31 14.434 -15.581 -10.711 1.00 21.52 H new ATOM 0 HD3 LYS A 31 15.207 -14.203 -11.470 1.00 21.52 H new ATOM 0 HE2 LYS A 31 16.749 -15.738 -12.142 1.00 41.12 H new ATOM 0 HE3 LYS A 31 17.414 -15.503 -10.537 1.00 41.12 H new ATOM 0 HZ1 LYS A 31 17.124 -17.842 -11.031 1.00 11.43 H new ATOM 0 HZ2 LYS A 31 16.106 -17.390 -9.749 1.00 11.43 H new ATOM 0 HZ3 LYS A 31 15.463 -17.618 -11.303 1.00 11.43 H new ATOM 457 N VAL A 32 12.150 -16.654 -7.264 1.00 34.04 N ATOM 458 CA VAL A 32 11.451 -17.306 -6.164 1.00 65.25 C ATOM 459 C VAL A 32 12.141 -18.606 -5.767 1.00 2.32 C ATOM 460 O VAL A 32 12.467 -19.434 -6.619 1.00 22.20 O ATOM 461 CB VAL A 32 9.986 -17.607 -6.529 1.00 73.43 C ATOM 462 CG1 VAL A 32 9.915 -18.565 -7.708 1.00 11.10 C ATOM 463 CG2 VAL A 32 9.242 -18.170 -5.328 1.00 60.31 C ATOM 0 H VAL A 32 12.379 -17.272 -8.043 1.00 34.04 H new ATOM 0 HA VAL A 32 11.473 -16.614 -5.322 1.00 65.25 H new ATOM 0 HB VAL A 32 9.504 -16.674 -6.821 1.00 73.43 H new ATOM 0 HG11 VAL A 32 8.872 -18.766 -7.951 1.00 11.10 H new ATOM 0 HG12 VAL A 32 10.409 -18.118 -8.571 1.00 11.10 H new ATOM 0 HG13 VAL A 32 10.413 -19.499 -7.448 1.00 11.10 H new ATOM 0 HG21 VAL A 32 8.208 -18.377 -5.605 1.00 60.31 H new ATOM 0 HG22 VAL A 32 9.722 -19.093 -5.003 1.00 60.31 H new ATOM 0 HG23 VAL A 32 9.262 -17.444 -4.515 1.00 60.31 H new ATOM 473 N LEU A 33 12.362 -18.780 -4.468 1.00 35.50 N ATOM 474 CA LEU A 33 13.013 -19.981 -3.957 1.00 75.13 C ATOM 475 C LEU A 33 12.083 -21.186 -4.046 1.00 13.13 C ATOM 476 O LEU A 33 10.887 -21.083 -3.764 1.00 43.41 O ATOM 477 CB LEU A 33 13.454 -19.768 -2.508 1.00 4.12 C ATOM 478 CG LEU A 33 14.421 -18.609 -2.263 1.00 42.40 C ATOM 479 CD1 LEU A 33 14.361 -18.160 -0.811 1.00 61.02 C ATOM 480 CD2 LEU A 33 15.839 -19.008 -2.643 1.00 62.44 C ATOM 0 H LEU A 33 12.100 -18.105 -3.750 1.00 35.50 H new ATOM 0 HA LEU A 33 13.891 -20.178 -4.573 1.00 75.13 H new ATOM 0 HB2 LEU A 33 12.565 -19.607 -1.899 1.00 4.12 H new ATOM 0 HB3 LEU A 33 13.922 -20.686 -2.153 1.00 4.12 H new ATOM 0 HG LEU A 33 14.120 -17.771 -2.892 1.00 42.40 H new ATOM 0 HD11 LEU A 33 15.056 -17.335 -0.656 1.00 61.02 H new ATOM 0 HD12 LEU A 33 13.349 -17.832 -0.573 1.00 61.02 H new ATOM 0 HD13 LEU A 33 14.635 -18.991 -0.161 1.00 61.02 H new ATOM 0 HD21 LEU A 33 16.513 -18.171 -2.462 1.00 62.44 H new ATOM 0 HD22 LEU A 33 16.150 -19.862 -2.041 1.00 62.44 H new ATOM 0 HD23 LEU A 33 15.871 -19.278 -3.699 1.00 62.44 H new