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= 0.00757 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.125 X(o=-0.12,f=-0.085) 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 -170:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 168:sc= -1.13 (180deg=-1.35) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 3.664 -4.840 -4.040 1.00 61.14 N ATOM 29 CA CYS A 3 5.093 -5.086 -4.195 1.00 54.52 C ATOM 30 C CYS A 3 5.365 -5.962 -5.415 1.00 4.43 C ATOM 31 O CYS A 3 4.460 -6.610 -5.942 1.00 45.13 O ATOM 32 CB CYS A 3 5.656 -5.754 -2.938 1.00 25.33 C ATOM 33 SG CYS A 3 4.880 -7.351 -2.534 1.00 61.41 S ATOM 0 HA CYS A 3 5.588 -4.126 -4.341 1.00 54.52 H new ATOM 0 HB2 CYS A 3 6.727 -5.906 -3.069 1.00 25.33 H new ATOM 0 HB3 CYS A 3 5.531 -5.077 -2.093 1.00 25.33 H new ATOM 38 N LYS A 4 6.617 -5.977 -5.858 1.00 51.35 N ATOM 39 CA LYS A 4 7.011 -6.774 -7.014 1.00 63.21 C ATOM 40 C LYS A 4 6.612 -8.234 -6.830 1.00 14.51 C ATOM 41 O LYS A 4 6.138 -8.628 -5.765 1.00 75.33 O ATOM 42 CB LYS A 4 8.520 -6.670 -7.241 1.00 74.44 C ATOM 43 CG LYS A 4 8.903 -5.726 -8.367 1.00 52.44 C ATOM 44 CD LYS A 4 8.418 -4.311 -8.098 1.00 1.14 C ATOM 45 CE LYS A 4 8.937 -3.336 -9.143 1.00 12.25 C ATOM 46 NZ LYS A 4 8.030 -3.253 -10.323 1.00 43.31 N1+ ATOM 0 H LYS A 4 7.377 -5.446 -5.434 1.00 51.35 H new ATOM 0 HA LYS A 4 6.491 -6.382 -7.888 1.00 63.21 H new ATOM 0 HB2 LYS A 4 8.995 -6.334 -6.319 1.00 74.44 H new ATOM 0 HB3 LYS A 4 8.915 -7.662 -7.460 1.00 74.44 H new ATOM 0 HG2 LYS A 4 9.986 -5.723 -8.488 1.00 52.44 H new ATOM 0 HG3 LYS A 4 8.478 -6.085 -9.304 1.00 52.44 H new ATOM 0 HD2 LYS A 4 7.328 -4.294 -8.092 1.00 1.14 H new ATOM 0 HD3 LYS A 4 8.747 -3.994 -7.108 1.00 1.14 H new ATOM 0 HE2 LYS A 4 9.043 -2.347 -8.696 1.00 12.25 H new ATOM 0 HE3 LYS A 4 9.930 -3.647 -9.469 1.00 12.25 H new ATOM 0 HZ1 LYS A 4 8.418 -2.578 -11.013 1.00 43.31 H new ATOM 0 HZ2 LYS A 4 7.948 -4.191 -10.765 1.00 43.31 H new ATOM 0 HZ3 LYS A 4 7.090 -2.932 -10.016 1.00 43.31 H new ATOM 60 N GLY A 5 6.810 -9.034 -7.874 1.00 61.21 N ATOM 61 CA GLY A 5 6.467 -10.442 -7.804 1.00 24.52 C ATOM 62 C GLY A 5 7.619 -11.340 -8.212 1.00 12.03 C ATOM 63 O GLY A 5 8.664 -11.353 -7.563 1.00 44.11 O ATOM 0 H GLY A 5 7.202 -8.732 -8.766 1.00 61.21 H new ATOM 0 HA2 GLY A 5 6.161 -10.688 -6.787 1.00 24.52 H new ATOM 0 HA3 GLY A 5 5.611 -10.637 -8.451 1.00 24.52 H new ATOM 67 N PHE A 6 7.426 -12.095 -9.288 1.00 74.41 N ATOM 68 CA PHE A 6 8.456 -13.002 -9.780 1.00 14.12 C ATOM 69 C PHE A 6 8.833 -12.668 -11.220 1.00 20.32 C ATOM 70 O PHE A 6 10.003 -12.734 -11.599 1.00 30.10 O ATOM 71 CB PHE A 6 7.975 -14.451 -9.691 1.00 62.42 C ATOM 72 CG PHE A 6 8.897 -15.432 -10.358 1.00 64.14 C ATOM 73 CD1 PHE A 6 10.130 -15.732 -9.802 1.00 22.52 C ATOM 74 CD2 PHE A 6 8.529 -16.053 -11.540 1.00 43.12 C ATOM 75 CE1 PHE A 6 10.980 -16.634 -10.414 1.00 21.53 C ATOM 76 CE2 PHE A 6 9.375 -16.957 -12.157 1.00 4.40 C ATOM 77 CZ PHE A 6 10.602 -17.246 -11.593 1.00 31.41 C ATOM 0 H PHE A 6 6.566 -12.097 -9.836 1.00 74.41 H new ATOM 0 HA PHE A 6 9.340 -12.880 -9.154 1.00 14.12 H new ATOM 0 HB2 PHE A 6 7.864 -14.725 -8.642 1.00 62.42 H new ATOM 0 HB3 PHE A 6 6.987 -14.526 -10.146 1.00 62.42 H new ATOM 0 HD1 PHE A 6 10.430 -15.256 -8.880 1.00 22.52 H new ATOM 0 HD2 PHE A 6 7.571 -15.829 -11.985 1.00 43.12 H new ATOM 0 HE1 PHE A 6 11.939 -16.860 -9.971 1.00 21.53 H new ATOM 0 HE2 PHE A 6 9.077 -17.436 -13.078 1.00 4.40 H new ATOM 0 HZ PHE A 6 11.265 -17.950 -12.073 1.00 31.41 H new ATOM 87 N TRP A 7 7.834 -12.310 -12.019 1.00 11.32 N ATOM 88 CA TRP A 7 8.061 -11.965 -13.418 1.00 4.43 C ATOM 89 C TRP A 7 8.331 -10.473 -13.575 1.00 5.24 C ATOM 90 O TRP A 7 8.784 -10.021 -14.626 1.00 41.31 O ATOM 91 CB TRP A 7 6.852 -12.369 -14.265 1.00 72.42 C ATOM 92 CG TRP A 7 6.821 -13.830 -14.596 1.00 54.44 C ATOM 93 CD1 TRP A 7 7.480 -14.455 -15.615 1.00 11.44 C ATOM 94 CD2 TRP A 7 6.089 -14.850 -13.905 1.00 32.22 C ATOM 95 NE1 TRP A 7 7.204 -15.801 -15.600 1.00 40.53 N ATOM 96 CE2 TRP A 7 6.354 -16.069 -14.560 1.00 53.24 C ATOM 97 CE3 TRP A 7 5.240 -14.852 -12.796 1.00 11.41 C ATOM 98 CZ2 TRP A 7 5.797 -17.274 -14.142 1.00 5.53 C ATOM 99 CZ3 TRP A 7 4.687 -16.049 -12.382 1.00 41.22 C ATOM 100 CH2 TRP A 7 4.968 -17.247 -13.053 1.00 75.31 C ATOM 0 H TRP A 7 6.860 -12.251 -11.722 1.00 11.32 H new ATOM 0 HA TRP A 7 8.939 -12.511 -13.764 1.00 4.43 H new ATOM 0 HB2 TRP A 7 5.939 -12.105 -13.731 1.00 72.42 H new ATOM 0 HB3 TRP A 7 6.857 -11.794 -15.191 1.00 72.42 H new ATOM 0 HD1 TRP A 7 8.124 -13.963 -16.329 1.00 11.44 H new ATOM 0 HE1 TRP A 7 7.572 -16.489 -16.257 1.00 40.53 H new ATOM 0 HE3 TRP A 7 5.020 -13.934 -12.271 1.00 11.41 H new ATOM 0 HZ2 TRP A 7 6.011 -18.198 -14.659 1.00 5.53 H new ATOM 0 HZ3 TRP A 7 4.027 -16.061 -11.527 1.00 41.22 H new ATOM 0 HH2 TRP A 7 4.522 -18.167 -12.704 1.00 75.31 H new ATOM 111 N LYS A 8 8.051 -9.711 -12.523 1.00 51.55 N ATOM 112 CA LYS A 8 8.266 -8.269 -12.543 1.00 1.40 C ATOM 113 C LYS A 8 9.742 -7.941 -12.734 1.00 33.31 C ATOM 114 O LYS A 8 10.595 -8.829 -12.694 1.00 34.14 O ATOM 115 CB LYS A 8 7.757 -7.639 -11.244 1.00 74.13 C ATOM 116 CG LYS A 8 6.289 -7.919 -10.966 1.00 62.42 C ATOM 117 CD LYS A 8 5.407 -7.449 -12.110 1.00 54.31 C ATOM 118 CE LYS A 8 5.093 -8.583 -13.074 1.00 64.31 C ATOM 119 NZ LYS A 8 3.722 -8.466 -13.642 1.00 3.33 N1+ ATOM 0 H LYS A 8 7.674 -10.069 -11.645 1.00 51.55 H new ATOM 0 HA LYS A 8 7.709 -7.856 -13.384 1.00 1.40 H new ATOM 0 HB2 LYS A 8 8.353 -8.012 -10.411 1.00 74.13 H new ATOM 0 HB3 LYS A 8 7.910 -6.561 -11.288 1.00 74.13 H new ATOM 0 HG2 LYS A 8 6.145 -8.988 -10.809 1.00 62.42 H new ATOM 0 HG3 LYS A 8 5.990 -7.418 -10.045 1.00 62.42 H new ATOM 0 HD2 LYS A 8 4.478 -7.042 -11.711 1.00 54.31 H new ATOM 0 HD3 LYS A 8 5.905 -6.641 -12.647 1.00 54.31 H new ATOM 0 HE2 LYS A 8 5.823 -8.583 -13.884 1.00 64.31 H new ATOM 0 HE3 LYS A 8 5.191 -9.537 -12.556 1.00 64.31 H new ATOM 0 HZ1 LYS A 8 3.547 -9.258 -14.294 1.00 3.33 H new ATOM 0 HZ2 LYS A 8 3.024 -8.491 -12.872 1.00 3.33 H new ATOM 0 HZ3 LYS A 8 3.636 -7.567 -14.158 1.00 3.33 H new ATOM 133 N SER A 9 10.038 -6.662 -12.941 1.00 2.23 N ATOM 134 CA SER A 9 11.413 -6.218 -13.141 1.00 24.10 C ATOM 135 C SER A 9 11.910 -5.430 -11.934 1.00 72.15 C ATOM 136 O SER A 9 11.299 -4.439 -11.529 1.00 12.02 O ATOM 137 CB SER A 9 11.515 -5.359 -14.403 1.00 32.24 C ATOM 138 OG SER A 9 10.362 -4.550 -14.564 1.00 32.31 O ATOM 0 H SER A 9 9.344 -5.915 -12.975 1.00 2.23 H new ATOM 0 HA SER A 9 12.041 -7.101 -13.260 1.00 24.10 H new ATOM 0 HB2 SER A 9 12.401 -4.727 -14.346 1.00 32.24 H new ATOM 0 HB3 SER A 9 11.637 -6.001 -15.275 1.00 32.24 H new ATOM 0 HG SER A 9 10.452 -4.009 -15.376 1.00 32.31 H new ATOM 144 N CYS A 10 13.022 -5.876 -11.362 1.00 31.30 N ATOM 145 CA CYS A 10 13.604 -5.215 -10.199 1.00 0.04 C ATOM 146 C CYS A 10 15.108 -5.029 -10.376 1.00 71.24 C ATOM 147 O CYS A 10 15.789 -5.888 -10.937 1.00 63.40 O ATOM 148 CB CYS A 10 13.324 -6.024 -8.932 1.00 71.41 C ATOM 149 SG CYS A 10 14.267 -7.579 -8.819 1.00 71.51 S ATOM 0 H CYS A 10 13.540 -6.694 -11.685 1.00 31.30 H new ATOM 0 HA CYS A 10 13.143 -4.232 -10.102 1.00 0.04 H new ATOM 0 HB2 CYS A 10 13.554 -5.408 -8.062 1.00 71.41 H new ATOM 0 HB3 CYS A 10 12.259 -6.253 -8.888 1.00 71.41 H new ATOM 154 N VAL A 11 15.622 -3.903 -9.890 1.00 11.35 N ATOM 155 CA VAL A 11 17.045 -3.605 -9.992 1.00 21.30 C ATOM 156 C VAL A 11 17.819 -4.218 -8.831 1.00 12.42 C ATOM 157 O VAL A 11 17.283 -4.449 -7.748 1.00 64.05 O ATOM 158 CB VAL A 11 17.300 -2.086 -10.021 1.00 2.54 C ATOM 159 CG1 VAL A 11 16.790 -1.483 -11.320 1.00 1.43 C ATOM 160 CG2 VAL A 11 16.649 -1.415 -8.820 1.00 21.03 C ATOM 0 H VAL A 11 15.073 -3.182 -9.422 1.00 11.35 H new ATOM 0 HA VAL A 11 17.394 -4.042 -10.928 1.00 21.30 H new ATOM 0 HB VAL A 11 18.375 -1.914 -9.967 1.00 2.54 H new ATOM 0 HG11 VAL A 11 16.979 -0.410 -11.322 1.00 1.43 H new ATOM 0 HG12 VAL A 11 17.306 -1.944 -12.162 1.00 1.43 H new ATOM 0 HG13 VAL A 11 15.719 -1.663 -11.409 1.00 1.43 H new ATOM 0 HG21 VAL A 11 16.839 -0.342 -8.856 1.00 21.03 H new ATOM 0 HG22 VAL A 11 15.574 -1.594 -8.841 1.00 21.03 H new ATOM 0 HG23 VAL A 11 17.067 -1.827 -7.902 1.00 21.03 H new ATOM 170 N PRO A 12 19.113 -4.488 -9.060 1.00 12.43 N ATOM 171 CA PRO A 12 19.990 -5.077 -8.043 1.00 32.44 C ATOM 172 C PRO A 12 20.293 -4.108 -6.907 1.00 74.42 C ATOM 173 O PRO A 12 20.612 -2.942 -7.140 1.00 32.53 O ATOM 174 CB PRO A 12 21.267 -5.403 -8.823 1.00 14.43 C ATOM 175 CG PRO A 12 21.264 -4.452 -9.969 1.00 24.34 C ATOM 176 CD PRO A 12 19.820 -4.239 -10.327 1.00 32.14 C ATOM 0 HA PRO A 12 19.534 -5.943 -7.563 1.00 32.44 H new ATOM 0 HB2 PRO A 12 22.154 -5.273 -8.203 1.00 14.43 H new ATOM 0 HB3 PRO A 12 21.268 -6.437 -9.167 1.00 14.43 H new ATOM 0 HG2 PRO A 12 21.741 -3.511 -9.696 1.00 24.34 H new ATOM 0 HG3 PRO A 12 21.820 -4.858 -10.814 1.00 24.34 H new ATOM 0 HD2 PRO A 12 19.642 -3.228 -10.694 1.00 32.14 H new ATOM 0 HD3 PRO A 12 19.495 -4.924 -11.110 1.00 32.14 H new ATOM 184 N GLY A 13 20.191 -4.597 -5.674 1.00 4.33 N ATOM 185 CA GLY A 13 20.458 -3.760 -4.519 1.00 32.52 C ATOM 186 C GLY A 13 19.190 -3.194 -3.908 1.00 64.23 C ATOM 187 O GLY A 13 19.184 -2.776 -2.751 1.00 14.33 O ATOM 0 H GLY A 13 19.928 -5.558 -5.455 1.00 4.33 H new ATOM 0 HA2 GLY A 13 20.991 -4.342 -3.768 1.00 32.52 H new ATOM 0 HA3 GLY A 13 21.114 -2.940 -4.812 1.00 32.52 H new ATOM 191 N LYS A 14 18.115 -3.180 -4.688 1.00 0.04 N ATOM 192 CA LYS A 14 16.836 -2.662 -4.218 1.00 54.41 C ATOM 193 C LYS A 14 15.993 -3.773 -3.599 1.00 4.00 C ATOM 194 O LYS A 14 15.493 -3.636 -2.483 1.00 23.42 O ATOM 195 CB LYS A 14 16.071 -2.011 -5.373 1.00 54.03 C ATOM 196 CG LYS A 14 16.430 -0.551 -5.592 1.00 64.22 C ATOM 197 CD LYS A 14 15.290 0.211 -6.249 1.00 44.52 C ATOM 198 CE LYS A 14 15.778 1.503 -6.886 1.00 40.23 C ATOM 199 NZ LYS A 14 14.743 2.110 -7.769 1.00 23.42 N1+ ATOM 0 H LYS A 14 18.104 -3.522 -5.649 1.00 0.04 H new ATOM 0 HA LYS A 14 17.035 -1.912 -3.453 1.00 54.41 H new ATOM 0 HB2 LYS A 14 16.270 -2.567 -6.289 1.00 54.03 H new ATOM 0 HB3 LYS A 14 15.001 -2.089 -5.179 1.00 54.03 H new ATOM 0 HG2 LYS A 14 16.675 -0.088 -4.636 1.00 64.22 H new ATOM 0 HG3 LYS A 14 17.321 -0.484 -6.216 1.00 64.22 H new ATOM 0 HD2 LYS A 14 14.822 -0.416 -7.008 1.00 44.52 H new ATOM 0 HD3 LYS A 14 14.526 0.437 -5.506 1.00 44.52 H new ATOM 0 HE2 LYS A 14 16.051 2.213 -6.105 1.00 40.23 H new ATOM 0 HE3 LYS A 14 16.679 1.305 -7.466 1.00 40.23 H new ATOM 0 HZ1 LYS A 14 15.113 2.989 -8.185 1.00 23.42 H new ATOM 0 HZ2 LYS A 14 14.500 1.443 -8.529 1.00 23.42 H new ATOM 0 HZ3 LYS A 14 13.892 2.323 -7.211 1.00 23.42 H new ATOM 213 N ASN A 15 15.841 -4.872 -4.331 1.00 73.20 N ATOM 214 CA ASN A 15 15.058 -6.006 -3.852 1.00 14.34 C ATOM 215 C ASN A 15 13.596 -5.616 -3.658 1.00 64.14 C ATOM 216 O ASN A 15 13.021 -5.837 -2.593 1.00 51.44 O ATOM 217 CB ASN A 15 15.636 -6.531 -2.536 1.00 54.45 C ATOM 218 CG ASN A 15 17.150 -6.611 -2.560 1.00 41.41 C ATOM 219 OD1 ASN A 15 17.822 -6.149 -1.638 1.00 64.21 O ATOM 220 ND2 ASN A 15 17.695 -7.197 -3.620 1.00 32.42 N ATOM 0 H ASN A 15 16.249 -5.002 -5.257 1.00 73.20 H new ATOM 0 HA ASN A 15 15.108 -6.793 -4.604 1.00 14.34 H new ATOM 0 HB2 ASN A 15 15.322 -5.881 -1.720 1.00 54.45 H new ATOM 0 HB3 ASN A 15 15.226 -7.520 -2.331 1.00 54.45 H new ATOM 0 HD21 ASN A 15 18.709 -7.278 -3.693 1.00 32.42 H new ATOM 0 HD22 ASN A 15 17.099 -7.566 -4.361 1.00 32.42 H new ATOM 227 N GLU A 16 13.002 -5.035 -4.696 1.00 32.33 N ATOM 228 CA GLU A 16 11.607 -4.614 -4.639 1.00 13.41 C ATOM 229 C GLU A 16 10.686 -5.810 -4.417 1.00 64.50 C ATOM 230 O GLU A 16 9.586 -5.672 -3.883 1.00 74.33 O ATOM 231 CB GLU A 16 11.217 -3.888 -5.929 1.00 71.25 C ATOM 232 CG GLU A 16 12.142 -2.736 -6.282 1.00 14.43 C ATOM 233 CD GLU A 16 11.531 -1.786 -7.294 1.00 4.31 C ATOM 234 OE1 GLU A 16 10.725 -0.924 -6.887 1.00 72.13 O1- ATOM 235 OE2 GLU A 16 11.859 -1.906 -8.493 1.00 53.21 O ATOM 0 H GLU A 16 13.464 -4.845 -5.585 1.00 32.33 H new ATOM 0 HA GLU A 16 11.495 -3.930 -3.798 1.00 13.41 H new ATOM 0 HB2 GLU A 16 11.211 -4.604 -6.751 1.00 71.25 H new ATOM 0 HB3 GLU A 16 10.200 -3.509 -5.829 1.00 71.25 H new ATOM 0 HG2 GLU A 16 12.391 -2.184 -5.376 1.00 14.43 H new ATOM 0 HG3 GLU A 16 13.076 -3.133 -6.680 1.00 14.43 H new ATOM 242 N CYS A 17 11.144 -6.987 -4.834 1.00 11.40 N ATOM 243 CA CYS A 17 10.363 -8.209 -4.683 1.00 22.31 C ATOM 244 C CYS A 17 9.893 -8.379 -3.241 1.00 74.41 C ATOM 245 O CYS A 17 10.506 -7.853 -2.310 1.00 72.35 O ATOM 246 CB CYS A 17 11.191 -9.423 -5.108 1.00 4.44 C ATOM 247 SG CYS A 17 11.842 -9.321 -6.805 1.00 32.42 S ATOM 0 H CYS A 17 12.052 -7.120 -5.279 1.00 11.40 H new ATOM 0 HA CYS A 17 9.486 -8.133 -5.326 1.00 22.31 H new ATOM 0 HB2 CYS A 17 12.025 -9.540 -4.417 1.00 4.44 H new ATOM 0 HB3 CYS A 17 10.575 -10.318 -5.020 1.00 4.44 H new ATOM 252 N CYS A 18 8.803 -9.117 -3.064 1.00 55.14 N ATOM 253 CA CYS A 18 8.249 -9.358 -1.736 1.00 24.25 C ATOM 254 C CYS A 18 9.226 -10.152 -0.875 1.00 71.35 C ATOM 255 O CYS A 18 10.337 -10.463 -1.304 1.00 42.53 O ATOM 256 CB CYS A 18 6.921 -10.108 -1.844 1.00 74.34 C ATOM 257 SG CYS A 18 5.621 -9.197 -2.737 1.00 70.23 S ATOM 0 H CYS A 18 8.285 -9.559 -3.823 1.00 55.14 H new ATOM 0 HA CYS A 18 8.076 -8.392 -1.261 1.00 24.25 H new ATOM 0 HB2 CYS A 18 7.094 -11.059 -2.347 1.00 74.34 H new ATOM 0 HB3 CYS A 18 6.564 -10.338 -0.840 1.00 74.34 H new ATOM 262 N SER A 19 8.805 -10.476 0.343 1.00 22.25 N ATOM 263 CA SER A 19 9.644 -11.230 1.267 1.00 43.45 C ATOM 264 C SER A 19 9.748 -12.691 0.837 1.00 70.33 C ATOM 265 O SER A 19 8.742 -13.387 0.714 1.00 11.24 O ATOM 266 CB SER A 19 9.081 -11.145 2.687 1.00 33.12 C ATOM 267 OG SER A 19 9.640 -12.147 3.519 1.00 24.23 O ATOM 0 H SER A 19 7.887 -10.228 0.713 1.00 22.25 H new ATOM 0 HA SER A 19 10.642 -10.792 1.252 1.00 43.45 H new ATOM 0 HB2 SER A 19 9.291 -10.161 3.106 1.00 33.12 H new ATOM 0 HB3 SER A 19 7.997 -11.255 2.659 1.00 33.12 H new ATOM 0 HG SER A 19 9.265 -12.070 4.421 1.00 24.23 H new ATOM 273 N GLY A 20 10.977 -13.147 0.610 1.00 54.32 N ATOM 274 CA GLY A 20 11.192 -14.521 0.195 1.00 63.31 C ATOM 275 C GLY A 20 11.563 -14.634 -1.270 1.00 44.33 C ATOM 276 O GLY A 20 11.580 -15.729 -1.832 1.00 41.02 O ATOM 0 H GLY A 20 11.826 -12.590 0.706 1.00 54.32 H new ATOM 0 HA2 GLY A 20 11.984 -14.961 0.802 1.00 63.31 H new ATOM 0 HA3 GLY A 20 10.288 -15.100 0.383 1.00 63.31 H new ATOM 280 N TYR A 21 11.859 -13.498 -1.893 1.00 22.43 N ATOM 281 CA TYR A 21 12.226 -13.473 -3.303 1.00 33.31 C ATOM 282 C TYR A 21 13.607 -12.853 -3.496 1.00 73.24 C ATOM 283 O TYR A 21 14.022 -11.985 -2.728 1.00 45.31 O ATOM 284 CB TYR A 21 11.188 -12.692 -4.110 1.00 52.44 C ATOM 285 CG TYR A 21 9.841 -13.375 -4.185 1.00 32.41 C ATOM 286 CD1 TYR A 21 9.034 -13.488 -3.059 1.00 11.45 C ATOM 287 CD2 TYR A 21 9.375 -13.909 -5.380 1.00 74.25 C ATOM 288 CE1 TYR A 21 7.803 -14.112 -3.122 1.00 3.33 C ATOM 289 CE2 TYR A 21 8.145 -14.532 -5.453 1.00 54.23 C ATOM 290 CZ TYR A 21 7.362 -14.632 -4.321 1.00 12.33 C ATOM 291 OH TYR A 21 6.137 -15.255 -4.389 1.00 53.32 O ATOM 0 H TYR A 21 11.852 -12.583 -1.443 1.00 22.43 H new ATOM 0 HA TYR A 21 12.255 -14.502 -3.661 1.00 33.31 H new ATOM 0 HB2 TYR A 21 11.061 -11.705 -3.665 1.00 52.44 H new ATOM 0 HB3 TYR A 21 11.566 -12.540 -5.121 1.00 52.44 H new ATOM 0 HD1 TYR A 21 9.375 -13.081 -2.119 1.00 11.45 H new ATOM 0 HD2 TYR A 21 9.986 -13.835 -6.268 1.00 74.25 H new ATOM 0 HE1 TYR A 21 7.189 -14.192 -2.237 1.00 3.33 H new ATOM 0 HE2 TYR A 21 7.797 -14.939 -6.391 1.00 54.23 H new ATOM 0 HH TYR A 21 5.977 -15.563 -5.305 1.00 53.32 H new ATOM 301 N ALA A 22 14.313 -13.304 -4.527 1.00 51.33 N ATOM 302 CA ALA A 22 15.645 -12.793 -4.823 1.00 3.12 C ATOM 303 C ALA A 22 15.641 -11.955 -6.097 1.00 1.44 C ATOM 304 O ALA A 22 14.694 -12.005 -6.882 1.00 35.51 O ATOM 305 CB ALA A 22 16.636 -13.942 -4.948 1.00 41.01 C ATOM 0 H ALA A 22 13.984 -14.023 -5.172 1.00 51.33 H new ATOM 0 HA ALA A 22 15.952 -12.151 -3.998 1.00 3.12 H new ATOM 0 HB1 ALA A 22 17.627 -13.545 -5.169 1.00 41.01 H new ATOM 0 HB2 ALA A 22 16.669 -14.498 -4.011 1.00 41.01 H new ATOM 0 HB3 ALA A 22 16.323 -14.606 -5.753 1.00 41.01 H new ATOM 311 N CYS A 23 16.705 -11.184 -6.296 1.00 21.01 N ATOM 312 CA CYS A 23 16.824 -10.334 -7.475 1.00 23.22 C ATOM 313 C CYS A 23 18.002 -10.768 -8.342 1.00 64.21 C ATOM 314 O CYS A 23 19.092 -11.037 -7.838 1.00 75.42 O ATOM 315 CB CYS A 23 16.995 -8.872 -7.057 1.00 63.31 C ATOM 316 SG CYS A 23 15.463 -7.889 -7.145 1.00 53.32 S ATOM 0 H CYS A 23 17.497 -11.130 -5.656 1.00 21.01 H new ATOM 0 HA CYS A 23 15.910 -10.434 -8.060 1.00 23.22 H new ATOM 0 HB2 CYS A 23 17.377 -8.839 -6.037 1.00 63.31 H new ATOM 0 HB3 CYS A 23 17.748 -8.409 -7.694 1.00 63.31 H new ATOM 321 N SER A 24 17.773 -10.834 -9.650 1.00 62.22 N ATOM 322 CA SER A 24 18.813 -11.239 -10.589 1.00 42.32 C ATOM 323 C SER A 24 19.113 -10.122 -11.583 1.00 4.53 C ATOM 324 O SER A 24 18.290 -9.800 -12.439 1.00 35.33 O ATOM 325 CB SER A 24 18.389 -12.504 -11.338 1.00 23.52 C ATOM 326 OG SER A 24 19.351 -13.532 -11.190 1.00 60.13 O ATOM 0 H SER A 24 16.877 -10.612 -10.083 1.00 62.22 H new ATOM 0 HA SER A 24 19.719 -11.448 -10.021 1.00 42.32 H new ATOM 0 HB2 SER A 24 17.425 -12.847 -10.962 1.00 23.52 H new ATOM 0 HB3 SER A 24 18.256 -12.276 -12.396 1.00 23.52 H new ATOM 0 HG SER A 24 19.139 -14.269 -11.800 1.00 60.13 H new ATOM 332 N SER A 25 20.299 -9.534 -11.461 1.00 53.21 N ATOM 333 CA SER A 25 20.708 -8.449 -12.345 1.00 62.51 C ATOM 334 C SER A 25 20.987 -8.970 -13.752 1.00 52.10 C ATOM 335 O SER A 25 20.946 -8.217 -14.724 1.00 0.11 O ATOM 336 CB SER A 25 21.953 -7.753 -11.791 1.00 3.21 C ATOM 337 OG SER A 25 23.130 -8.462 -12.135 1.00 24.10 O ATOM 0 H SER A 25 20.993 -9.791 -10.759 1.00 53.21 H new ATOM 0 HA SER A 25 19.891 -7.729 -12.398 1.00 62.51 H new ATOM 0 HB2 SER A 25 22.010 -6.737 -12.182 1.00 3.21 H new ATOM 0 HB3 SER A 25 21.877 -7.674 -10.707 1.00 3.21 H new ATOM 0 HG SER A 25 23.911 -7.996 -11.771 1.00 24.10 H new ATOM 343 N ARG A 26 21.272 -10.265 -13.850 1.00 62.31 N ATOM 344 CA ARG A 26 21.560 -10.888 -15.137 1.00 24.03 C ATOM 345 C ARG A 26 20.461 -10.576 -16.150 1.00 71.54 C ATOM 346 O ARG A 26 20.742 -10.188 -17.284 1.00 33.12 O ATOM 347 CB ARG A 26 21.702 -12.402 -14.973 1.00 32.33 C ATOM 348 CG ARG A 26 22.361 -13.084 -16.160 1.00 34.31 C ATOM 349 CD ARG A 26 23.865 -12.865 -16.165 1.00 74.15 C ATOM 350 NE ARG A 26 24.574 -13.940 -16.852 1.00 34.12 N ATOM 351 CZ ARG A 26 25.888 -14.123 -16.772 1.00 62.23 C ATOM 352 NH1 ARG A 26 26.631 -13.308 -16.037 1.00 4.20 N1+ ATOM 353 NH2 ARG A 26 26.459 -15.126 -17.427 1.00 25.53 N ATOM 0 H ARG A 26 21.310 -10.902 -13.055 1.00 62.31 H new ATOM 0 HA ARG A 26 22.500 -10.479 -15.509 1.00 24.03 H new ATOM 0 HB2 ARG A 26 22.286 -12.609 -14.076 1.00 32.33 H new ATOM 0 HB3 ARG A 26 20.714 -12.836 -14.818 1.00 32.33 H new ATOM 0 HG2 ARG A 26 22.148 -14.153 -16.131 1.00 34.31 H new ATOM 0 HG3 ARG A 26 21.933 -12.699 -17.086 1.00 34.31 H new ATOM 0 HD2 ARG A 26 24.091 -11.915 -16.649 1.00 74.15 H new ATOM 0 HD3 ARG A 26 24.224 -12.793 -15.138 1.00 74.15 H new ATOM 0 HE ARG A 26 24.031 -14.586 -17.425 1.00 34.12 H new ATOM 0 HH11 ARG A 26 26.195 -12.538 -15.531 1.00 4.20 H new ATOM 0 HH12 ARG A 26 27.639 -13.451 -15.978 1.00 4.20 H new ATOM 0 HH21 ARG A 26 25.889 -15.756 -17.992 1.00 25.53 H new ATOM 0 HH22 ARG A 26 27.467 -15.267 -17.366 1.00 25.53 H new ATOM 367 N ASP A 27 19.212 -10.748 -15.732 1.00 53.53 N ATOM 368 CA ASP A 27 18.072 -10.485 -16.602 1.00 64.32 C ATOM 369 C ASP A 27 17.233 -9.330 -16.063 1.00 51.53 C ATOM 370 O ASP A 27 16.251 -8.921 -16.681 1.00 70.30 O ATOM 371 CB ASP A 27 17.209 -11.738 -16.740 1.00 24.43 C ATOM 372 CG ASP A 27 17.299 -12.355 -18.122 1.00 71.42 C ATOM 373 OD1 ASP A 27 17.268 -11.596 -19.114 1.00 34.43 O1- ATOM 374 OD2 ASP A 27 17.404 -13.596 -18.212 1.00 61.54 O ATOM 0 H ASP A 27 18.963 -11.068 -14.796 1.00 53.53 H new ATOM 0 HA ASP A 27 18.452 -10.206 -17.585 1.00 64.32 H new ATOM 0 HB2 ASP A 27 17.519 -12.473 -15.997 1.00 24.43 H new ATOM 0 HB3 ASP A 27 16.171 -11.486 -16.525 1.00 24.43 H new ATOM 379 N LYS A 28 17.625 -8.811 -14.905 1.00 24.22 N ATOM 380 CA LYS A 28 16.910 -7.704 -14.281 1.00 42.13 C ATOM 381 C LYS A 28 15.456 -8.078 -14.010 1.00 72.43 C ATOM 382 O LYS A 28 14.537 -7.368 -14.416 1.00 12.12 O ATOM 383 CB LYS A 28 16.970 -6.463 -15.174 1.00 42.20 C ATOM 384 CG LYS A 28 18.262 -5.674 -15.035 1.00 61.11 C ATOM 385 CD LYS A 28 18.300 -4.495 -15.992 1.00 63.24 C ATOM 386 CE LYS A 28 17.190 -3.499 -15.694 1.00 34.52 C ATOM 387 NZ LYS A 28 17.284 -2.959 -14.310 1.00 25.10 N1+ ATOM 0 H LYS A 28 18.435 -9.139 -14.379 1.00 24.22 H new ATOM 0 HA LYS A 28 17.393 -7.483 -13.329 1.00 42.13 H new ATOM 0 HB2 LYS A 28 16.851 -6.768 -16.214 1.00 42.20 H new ATOM 0 HB3 LYS A 28 16.129 -5.812 -14.934 1.00 42.20 H new ATOM 0 HG2 LYS A 28 18.362 -5.316 -14.010 1.00 61.11 H new ATOM 0 HG3 LYS A 28 19.112 -6.329 -15.228 1.00 61.11 H new ATOM 0 HD2 LYS A 28 19.267 -3.997 -15.919 1.00 63.24 H new ATOM 0 HD3 LYS A 28 18.203 -4.854 -17.017 1.00 63.24 H new ATOM 0 HE2 LYS A 28 17.239 -2.677 -16.408 1.00 34.52 H new ATOM 0 HE3 LYS A 28 16.223 -3.982 -15.830 1.00 34.52 H new ATOM 0 HZ1 LYS A 28 16.645 -2.144 -14.211 1.00 25.10 H new ATOM 0 HZ2 LYS A 28 17.011 -3.697 -13.630 1.00 25.10 H new ATOM 0 HZ3 LYS A 28 18.261 -2.658 -14.121 1.00 25.10 H new ATOM 401 N TRP A 29 15.257 -9.196 -13.322 1.00 31.41 N ATOM 402 CA TRP A 29 13.915 -9.664 -12.995 1.00 42.43 C ATOM 403 C TRP A 29 13.847 -10.162 -11.556 1.00 31.51 C ATOM 404 O TRP A 29 14.816 -10.054 -10.804 1.00 3.13 O ATOM 405 CB TRP A 29 13.494 -10.779 -13.955 1.00 32.13 C ATOM 406 CG TRP A 29 14.489 -11.895 -14.040 1.00 73.24 C ATOM 407 CD1 TRP A 29 15.489 -12.173 -13.152 1.00 40.14 C ATOM 408 CD2 TRP A 29 14.581 -12.885 -15.072 1.00 44.13 C ATOM 409 NE1 TRP A 29 16.197 -13.274 -13.569 1.00 31.43 N ATOM 410 CE2 TRP A 29 15.660 -13.730 -14.744 1.00 72.32 C ATOM 411 CE3 TRP A 29 13.857 -13.139 -16.239 1.00 30.31 C ATOM 412 CZ2 TRP A 29 16.029 -14.809 -15.543 1.00 63.02 C ATOM 413 CZ3 TRP A 29 14.225 -14.211 -17.031 1.00 21.22 C ATOM 414 CH2 TRP A 29 15.302 -15.035 -16.679 1.00 64.04 C ATOM 0 H TRP A 29 16.008 -9.796 -12.980 1.00 31.41 H new ATOM 0 HA TRP A 29 13.228 -8.824 -13.101 1.00 42.43 H new ATOM 0 HB2 TRP A 29 12.533 -11.182 -13.634 1.00 32.13 H new ATOM 0 HB3 TRP A 29 13.346 -10.357 -14.949 1.00 32.13 H new ATOM 0 HD1 TRP A 29 15.693 -11.610 -12.253 1.00 40.14 H new ATOM 0 HE1 TRP A 29 16.994 -13.685 -13.083 1.00 31.43 H new ATOM 0 HE3 TRP A 29 13.025 -12.510 -16.518 1.00 30.31 H new ATOM 0 HZ2 TRP A 29 16.860 -15.445 -15.275 1.00 63.02 H new ATOM 0 HZ3 TRP A 29 13.673 -14.417 -17.936 1.00 21.22 H new ATOM 0 HH2 TRP A 29 15.563 -15.866 -17.318 1.00 64.04 H new ATOM 425 N CYS A 30 12.696 -10.709 -11.178 1.00 44.54 N ATOM 426 CA CYS A 30 12.500 -11.223 -9.828 1.00 1.53 C ATOM 427 C CYS A 30 12.746 -12.728 -9.779 1.00 31.32 C ATOM 428 O CYS A 30 12.773 -13.399 -10.811 1.00 74.25 O ATOM 429 CB CYS A 30 11.084 -10.911 -9.341 1.00 64.32 C ATOM 430 SG CYS A 30 10.903 -9.260 -8.592 1.00 55.01 S ATOM 0 H CYS A 30 11.885 -10.808 -11.788 1.00 44.54 H new ATOM 0 HA CYS A 30 13.219 -10.733 -9.171 1.00 1.53 H new ATOM 0 HB2 CYS A 30 10.395 -10.994 -10.182 1.00 64.32 H new ATOM 0 HB3 CYS A 30 10.788 -11.664 -8.611 1.00 64.32 H new ATOM 435 N LYS A 31 12.925 -13.254 -8.572 1.00 1.34 N ATOM 436 CA LYS A 31 13.168 -14.680 -8.386 1.00 53.31 C ATOM 437 C LYS A 31 12.410 -15.207 -7.172 1.00 30.41 C ATOM 438 O LYS A 31 12.193 -14.483 -6.200 1.00 2.12 O ATOM 439 CB LYS A 31 14.666 -14.946 -8.220 1.00 64.22 C ATOM 440 CG LYS A 31 15.523 -14.290 -9.288 1.00 62.34 C ATOM 441 CD LYS A 31 15.266 -14.895 -10.659 1.00 21.52 C ATOM 442 CE LYS A 31 16.383 -15.843 -11.067 1.00 41.12 C ATOM 443 NZ LYS A 31 15.905 -16.887 -12.016 1.00 11.43 N1+ ATOM 0 H LYS A 31 12.906 -12.714 -7.707 1.00 1.34 H new ATOM 0 HA LYS A 31 12.808 -15.203 -9.272 1.00 53.31 H new ATOM 0 HB2 LYS A 31 14.984 -14.588 -7.241 1.00 64.22 H new ATOM 0 HB3 LYS A 31 14.839 -16.022 -8.237 1.00 64.22 H new ATOM 0 HG2 LYS A 31 15.315 -13.220 -9.316 1.00 62.34 H new ATOM 0 HG3 LYS A 31 16.576 -14.403 -9.031 1.00 62.34 H new ATOM 0 HD2 LYS A 31 14.317 -15.431 -10.649 1.00 21.52 H new ATOM 0 HD3 LYS A 31 15.175 -14.099 -11.398 1.00 21.52 H new ATOM 0 HE2 LYS A 31 17.191 -15.275 -11.528 1.00 41.12 H new ATOM 0 HE3 LYS A 31 16.796 -16.321 -10.179 1.00 41.12 H new ATOM 0 HZ1 LYS A 31 16.695 -17.513 -12.270 1.00 11.43 H new ATOM 0 HZ2 LYS A 31 15.151 -17.446 -11.567 1.00 11.43 H new ATOM 0 HZ3 LYS A 31 15.534 -16.432 -12.874 1.00 11.43 H new ATOM 457 N VAL A 32 12.009 -16.472 -7.234 1.00 34.04 N ATOM 458 CA VAL A 32 11.276 -17.097 -6.140 1.00 65.25 C ATOM 459 C VAL A 32 11.907 -18.429 -5.745 1.00 2.32 C ATOM 460 O VAL A 32 12.209 -19.262 -6.601 1.00 22.20 O ATOM 461 CB VAL A 32 9.800 -17.331 -6.512 1.00 73.43 C ATOM 462 CG1 VAL A 32 9.690 -18.306 -7.674 1.00 11.10 C ATOM 463 CG2 VAL A 32 9.020 -17.835 -5.308 1.00 60.31 C ATOM 0 H VAL A 32 12.180 -17.085 -8.031 1.00 34.04 H new ATOM 0 HA VAL A 32 11.324 -16.410 -5.295 1.00 65.25 H new ATOM 0 HB VAL A 32 9.368 -16.380 -6.824 1.00 73.43 H new ATOM 0 HG11 VAL A 32 8.640 -18.459 -7.923 1.00 11.10 H new ATOM 0 HG12 VAL A 32 10.213 -17.900 -8.540 1.00 11.10 H new ATOM 0 HG13 VAL A 32 10.139 -19.259 -7.393 1.00 11.10 H new ATOM 0 HG21 VAL A 32 7.979 -17.995 -5.590 1.00 60.31 H new ATOM 0 HG22 VAL A 32 9.451 -18.775 -4.963 1.00 60.31 H new ATOM 0 HG23 VAL A 32 9.070 -17.097 -4.507 1.00 60.31 H new ATOM 473 N LEU A 33 12.101 -18.623 -4.447 1.00 35.50 N ATOM 474 CA LEU A 33 12.695 -19.855 -3.937 1.00 75.13 C ATOM 475 C LEU A 33 11.735 -21.030 -4.098 1.00 13.13 C ATOM 476 O LEU A 33 10.692 -21.085 -3.447 1.00 43.41 O ATOM 477 CB LEU A 33 13.077 -19.690 -2.465 1.00 4.12 C ATOM 478 CG LEU A 33 14.038 -18.545 -2.145 1.00 42.40 C ATOM 479 CD1 LEU A 33 13.988 -18.204 -0.663 1.00 61.02 C ATOM 480 CD2 LEU A 33 15.456 -18.905 -2.563 1.00 62.44 C ATOM 0 H LEU A 33 11.856 -17.944 -3.727 1.00 35.50 H new ATOM 0 HA LEU A 33 13.594 -20.063 -4.517 1.00 75.13 H new ATOM 0 HB2 LEU A 33 12.164 -19.543 -1.888 1.00 4.12 H new ATOM 0 HB3 LEU A 33 13.526 -20.622 -2.120 1.00 4.12 H new ATOM 0 HG LEU A 33 13.726 -17.667 -2.710 1.00 42.40 H new ATOM 0 HD11 LEU A 33 14.679 -17.387 -0.454 1.00 61.02 H new ATOM 0 HD12 LEU A 33 12.976 -17.902 -0.393 1.00 61.02 H new ATOM 0 HD13 LEU A 33 14.274 -19.079 -0.079 1.00 61.02 H new ATOM 0 HD21 LEU A 33 16.126 -18.078 -2.327 1.00 62.44 H new ATOM 0 HD22 LEU A 33 15.778 -19.797 -2.026 1.00 62.44 H new ATOM 0 HD23 LEU A 33 15.481 -19.098 -3.635 1.00 62.44 H new