USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 203 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 Set 1.1: A 20 ASN : amide:sc= 1.27 K(o=1.3,f=-8.2!) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 173:sc= 0 (180deg=-0.0298) USER MOD Single : A 15 THR OG1 : rot 25:sc= 0.0852 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.0267 X(o=-0.027,f=-0.23) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 1.1 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 -14.451 -2.899 -25.057 1.00 0.00 N ATOM 59 CA PRO A 4 -15.485 -3.844 -24.633 1.00 0.00 C ATOM 60 C PRO A 4 -15.167 -4.582 -23.324 1.00 0.00 C ATOM 61 O PRO A 4 -14.090 -5.159 -23.146 1.00 0.00 O ATOM 62 CB PRO A 4 -15.668 -4.813 -25.805 1.00 0.00 C ATOM 63 CG PRO A 4 -15.324 -3.936 -27.004 1.00 0.00 C ATOM 64 CD PRO A 4 -14.168 -3.090 -26.473 1.00 0.00 C ATOM 0 HA PRO A 4 -16.402 -3.304 -24.399 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.006 -5.675 -25.728 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -16.686 -5.197 -25.860 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -15.029 -4.529 -27.869 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -16.169 -3.321 -27.313 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -13.212 -3.594 -26.619 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -14.108 -2.135 -26.994 1.00 0.00 H new ATOM 72 N GLY A 5 -16.138 -4.571 -22.408 1.00 0.00 N ATOM 73 CA GLY A 5 -16.105 -5.275 -21.122 1.00 0.00 C ATOM 74 C GLY A 5 -15.392 -4.560 -19.966 1.00 0.00 C ATOM 75 O GLY A 5 -15.565 -4.981 -18.822 1.00 0.00 O ATOM 0 H GLY A 5 -17.004 -4.051 -22.547 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -17.132 -5.476 -20.817 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -15.623 -6.241 -21.274 1.00 0.00 H new ATOM 79 N TRP A 6 -14.621 -3.494 -20.211 1.00 0.00 N ATOM 80 CA TRP A 6 -13.867 -2.783 -19.167 1.00 0.00 C ATOM 81 C TRP A 6 -14.735 -1.837 -18.317 1.00 0.00 C ATOM 82 O TRP A 6 -15.625 -1.149 -18.821 1.00 0.00 O ATOM 83 CB TRP A 6 -12.685 -2.029 -19.778 1.00 0.00 C ATOM 84 CG TRP A 6 -11.597 -2.875 -20.364 1.00 0.00 C ATOM 85 CD1 TRP A 6 -11.509 -3.216 -21.667 1.00 0.00 C ATOM 86 CD2 TRP A 6 -10.459 -3.525 -19.710 1.00 0.00 C ATOM 87 NE1 TRP A 6 -10.388 -3.985 -21.885 1.00 0.00 N ATOM 88 CE2 TRP A 6 -9.732 -4.252 -20.703 1.00 0.00 C ATOM 89 CE3 TRP A 6 -9.969 -3.595 -18.386 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -8.625 -5.050 -20.396 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -8.827 -4.364 -18.071 1.00 0.00 C ATOM 92 CH2 TRP A 6 -8.164 -5.101 -19.069 1.00 0.00 C ATOM 0 H TRP A 6 -14.501 -3.097 -21.143 1.00 0.00 H new ATOM 0 HA TRP A 6 -13.495 -3.547 -18.485 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -13.065 -1.369 -20.558 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -12.248 -1.393 -19.008 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -12.217 -2.927 -22.430 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -10.083 -4.314 -22.801 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -10.476 -3.052 -17.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -8.131 -5.620 -21.169 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -8.460 -4.386 -17.056 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.304 -5.704 -18.817 1.00 0.00 H new ATOM 103 N GLU A 7 -14.432 -1.772 -17.020 1.00 0.00 N ATOM 104 CA GLU A 7 -15.095 -0.954 -15.995 1.00 0.00 C ATOM 105 C GLU A 7 -14.073 -0.470 -14.943 1.00 0.00 C ATOM 106 O GLU A 7 -13.138 -1.201 -14.603 1.00 0.00 O ATOM 107 CB GLU A 7 -16.203 -1.807 -15.345 1.00 0.00 C ATOM 108 CG GLU A 7 -17.067 -1.040 -14.335 1.00 0.00 C ATOM 109 CD GLU A 7 -18.133 -1.948 -13.692 1.00 0.00 C ATOM 110 OE1 GLU A 7 -17.762 -2.967 -13.054 1.00 0.00 O ATOM 111 OE2 GLU A 7 -19.347 -1.641 -13.794 1.00 0.00 O ATOM 0 H GLU A 7 -13.668 -2.324 -16.629 1.00 0.00 H new ATOM 0 HA GLU A 7 -15.535 -0.065 -16.447 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -16.846 -2.207 -16.129 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -15.745 -2.659 -14.843 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -16.430 -0.619 -13.557 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -17.555 -0.203 -14.835 1.00 0.00 H new ATOM 118 N LYS A 8 -14.243 0.746 -14.401 1.00 0.00 N ATOM 119 CA LYS A 8 -13.403 1.274 -13.313 1.00 0.00 C ATOM 120 C LYS A 8 -13.685 0.593 -11.972 1.00 0.00 C ATOM 121 O LYS A 8 -14.833 0.310 -11.620 1.00 0.00 O ATOM 122 CB LYS A 8 -13.549 2.800 -13.175 1.00 0.00 C ATOM 123 CG LYS A 8 -12.668 3.511 -14.207 1.00 0.00 C ATOM 124 CD LYS A 8 -12.735 5.043 -14.125 1.00 0.00 C ATOM 125 CE LYS A 8 -12.063 5.563 -12.846 1.00 0.00 C ATOM 126 NZ LYS A 8 -12.059 7.048 -12.795 1.00 0.00 N ATOM 0 H LYS A 8 -14.970 1.394 -14.706 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.373 1.046 -13.588 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.591 3.087 -13.316 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.266 3.110 -12.169 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.634 3.193 -14.070 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.968 3.196 -15.206 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.247 5.478 -14.997 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.776 5.365 -14.148 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.586 5.170 -11.974 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.039 5.194 -12.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.598 7.364 -11.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.539 7.422 -13.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.038 7.399 -12.817 1.00 0.00 H new ATOM 140 N ARG A 9 -12.611 0.395 -11.212 1.00 0.00 N ATOM 141 CA ARG A 9 -12.552 -0.161 -9.849 1.00 0.00 C ATOM 142 C ARG A 9 -11.566 0.620 -8.983 1.00 0.00 C ATOM 143 O ARG A 9 -10.947 1.598 -9.405 1.00 0.00 O ATOM 144 CB ARG A 9 -12.128 -1.649 -9.881 1.00 0.00 C ATOM 145 CG ARG A 9 -13.047 -2.571 -10.667 1.00 0.00 C ATOM 146 CD ARG A 9 -14.460 -2.683 -10.078 1.00 0.00 C ATOM 147 NE ARG A 9 -15.380 -3.403 -10.979 1.00 0.00 N ATOM 148 CZ ARG A 9 -15.532 -4.707 -11.111 1.00 0.00 C ATOM 149 NH1 ARG A 9 -14.795 -5.574 -10.476 1.00 0.00 N ATOM 150 NH2 ARG A 9 -16.457 -5.157 -11.903 1.00 0.00 N ATOM 0 H ARG A 9 -11.681 0.636 -11.555 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.550 -0.079 -9.419 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.126 -1.715 -10.305 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.065 -2.014 -8.856 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.118 -2.210 -11.693 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -12.601 -3.565 -10.709 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.413 -3.200 -9.120 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.851 -1.685 -9.883 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.971 -2.821 -11.573 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.062 -5.254 -9.843 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.951 -6.573 -10.612 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -17.054 -4.505 -12.412 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -16.587 -6.162 -12.016 1.00 0.00 H new ATOM 164 N MET A 10 -11.418 0.133 -7.762 1.00 0.00 N ATOM 165 CA MET A 10 -10.466 0.625 -6.757 1.00 0.00 C ATOM 166 C MET A 10 -10.102 -0.467 -5.736 1.00 0.00 C ATOM 167 O MET A 10 -10.981 -1.183 -5.248 1.00 0.00 O ATOM 168 CB MET A 10 -11.068 1.856 -6.053 1.00 0.00 C ATOM 169 CG MET A 10 -10.033 2.633 -5.230 1.00 0.00 C ATOM 170 SD MET A 10 -10.716 3.979 -4.225 1.00 0.00 S ATOM 171 CE MET A 10 -11.489 3.022 -2.889 1.00 0.00 C ATOM 0 H MET A 10 -11.977 -0.649 -7.421 1.00 0.00 H new ATOM 0 HA MET A 10 -9.541 0.908 -7.260 1.00 0.00 H new ATOM 0 HB2 MET A 10 -11.504 2.519 -6.800 1.00 0.00 H new ATOM 0 HB3 MET A 10 -11.879 1.535 -5.399 1.00 0.00 H new ATOM 0 HG2 MET A 10 -9.514 1.935 -4.573 1.00 0.00 H new ATOM 0 HG3 MET A 10 -9.287 3.047 -5.908 1.00 0.00 H new ATOM 0 HE1 MET A 10 -11.850 3.701 -2.116 1.00 0.00 H new ATOM 0 HE2 MET A 10 -12.326 2.450 -3.289 1.00 0.00 H new ATOM 0 HE3 MET A 10 -10.756 2.340 -2.459 1.00 0.00 H new ATOM 181 N PHE A 11 -8.816 -0.591 -5.395 1.00 0.00 N ATOM 182 CA PHE A 11 -8.332 -1.454 -4.309 1.00 0.00 C ATOM 183 C PHE A 11 -8.668 -0.868 -2.926 1.00 0.00 C ATOM 184 O PHE A 11 -8.824 0.345 -2.771 1.00 0.00 O ATOM 185 CB PHE A 11 -6.816 -1.682 -4.459 1.00 0.00 C ATOM 186 CG PHE A 11 -6.416 -2.548 -5.640 1.00 0.00 C ATOM 187 CD1 PHE A 11 -5.782 -1.986 -6.765 1.00 0.00 C ATOM 188 CD2 PHE A 11 -6.658 -3.935 -5.603 1.00 0.00 C ATOM 189 CE1 PHE A 11 -5.404 -2.802 -7.848 1.00 0.00 C ATOM 190 CE2 PHE A 11 -6.281 -4.750 -6.685 1.00 0.00 C ATOM 191 CZ PHE A 11 -5.656 -4.184 -7.810 1.00 0.00 C ATOM 0 H PHE A 11 -8.069 -0.087 -5.872 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.843 -2.414 -4.382 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -6.325 -0.714 -4.554 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.440 -2.142 -3.545 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -5.585 -0.925 -6.797 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.135 -4.375 -4.740 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.920 -2.365 -8.709 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -6.472 -5.812 -6.652 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.370 -4.810 -8.643 1.00 0.00 H new ATOM 231 N THR A 15 -6.321 2.693 -4.300 1.00 0.00 N ATOM 232 CA THR A 15 -5.685 2.741 -5.635 1.00 0.00 C ATOM 233 C THR A 15 -6.660 2.321 -6.740 1.00 0.00 C ATOM 234 O THR A 15 -7.025 1.150 -6.841 1.00 0.00 O ATOM 235 CB THR A 15 -4.419 1.864 -5.686 1.00 0.00 C ATOM 236 OG1 THR A 15 -3.526 2.229 -4.658 1.00 0.00 O ATOM 237 CG2 THR A 15 -3.654 1.997 -7.002 1.00 0.00 C ATOM 0 HA THR A 15 -5.396 3.777 -5.810 1.00 0.00 H new ATOM 0 HB THR A 15 -4.769 0.838 -5.575 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.024 2.649 -3.926 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.773 1.356 -6.977 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.298 1.697 -7.829 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.345 3.033 -7.140 1.00 0.00 H new ATOM 245 N VAL A 16 -7.139 3.283 -7.535 1.00 0.00 N ATOM 246 CA VAL A 16 -7.913 3.069 -8.776 1.00 0.00 C ATOM 247 C VAL A 16 -7.307 1.989 -9.691 1.00 0.00 C ATOM 248 O VAL A 16 -6.088 1.943 -9.876 1.00 0.00 O ATOM 249 CB VAL A 16 -8.111 4.404 -9.526 1.00 0.00 C ATOM 250 CG1 VAL A 16 -8.799 4.248 -10.889 1.00 0.00 C ATOM 251 CG2 VAL A 16 -8.980 5.353 -8.688 1.00 0.00 C ATOM 0 H VAL A 16 -6.996 4.272 -7.330 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.890 2.688 -8.478 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.108 4.798 -9.688 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.904 5.227 -11.358 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.197 3.602 -11.529 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.785 3.804 -10.750 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -9.115 6.292 -9.224 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.953 4.894 -8.510 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.491 5.547 -7.734 1.00 0.00 H new ATOM 261 N TYR A 17 -8.153 1.157 -10.305 1.00 0.00 N ATOM 262 CA TYR A 17 -7.776 0.214 -11.370 1.00 0.00 C ATOM 263 C TYR A 17 -8.930 -0.001 -12.369 1.00 0.00 C ATOM 264 O TYR A 17 -10.005 0.586 -12.226 1.00 0.00 O ATOM 265 CB TYR A 17 -7.252 -1.104 -10.763 1.00 0.00 C ATOM 266 CG TYR A 17 -8.257 -2.052 -10.121 1.00 0.00 C ATOM 267 CD1 TYR A 17 -8.547 -1.939 -8.747 1.00 0.00 C ATOM 268 CD2 TYR A 17 -8.807 -3.120 -10.862 1.00 0.00 C ATOM 269 CE1 TYR A 17 -9.354 -2.902 -8.109 1.00 0.00 C ATOM 270 CE2 TYR A 17 -9.624 -4.077 -10.229 1.00 0.00 C ATOM 271 CZ TYR A 17 -9.892 -3.977 -8.849 1.00 0.00 C ATOM 272 OH TYR A 17 -10.681 -4.903 -8.244 1.00 0.00 O ATOM 0 H TYR A 17 -9.145 1.117 -10.072 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.959 0.648 -11.946 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.735 -1.651 -11.552 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.506 -0.850 -10.010 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -8.149 -1.110 -8.180 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.601 -3.204 -11.919 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.561 -2.817 -7.052 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.046 -4.889 -10.802 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.965 -5.571 -8.902 1.00 0.00 H new ATOM 282 N TYR A 18 -8.715 -0.835 -13.387 1.00 0.00 N ATOM 283 CA TYR A 18 -9.690 -1.189 -14.422 1.00 0.00 C ATOM 284 C TYR A 18 -9.826 -2.717 -14.509 1.00 0.00 C ATOM 285 O TYR A 18 -8.823 -3.432 -14.499 1.00 0.00 O ATOM 286 CB TYR A 18 -9.276 -0.575 -15.774 1.00 0.00 C ATOM 287 CG TYR A 18 -9.185 0.945 -15.778 1.00 0.00 C ATOM 288 CD1 TYR A 18 -10.228 1.723 -16.320 1.00 0.00 C ATOM 289 CD2 TYR A 18 -8.051 1.584 -15.233 1.00 0.00 C ATOM 290 CE1 TYR A 18 -10.155 3.128 -16.275 1.00 0.00 C ATOM 291 CE2 TYR A 18 -7.987 2.989 -15.164 1.00 0.00 C ATOM 292 CZ TYR A 18 -9.048 3.766 -15.677 1.00 0.00 C ATOM 293 OH TYR A 18 -9.010 5.123 -15.601 1.00 0.00 O ATOM 0 H TYR A 18 -7.818 -1.303 -13.519 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.666 -0.780 -14.160 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -8.308 -0.985 -16.063 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -9.993 -0.885 -16.534 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -11.083 1.241 -16.770 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -7.226 0.991 -14.866 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -10.951 3.721 -16.701 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -7.129 3.471 -14.720 1.00 0.00 H new ATOM 0 HH TYR A 18 -8.181 5.403 -15.160 1.00 0.00 H new ATOM 303 N PHE A 19 -11.058 -3.219 -14.593 1.00 0.00 N ATOM 304 CA PHE A 19 -11.403 -4.647 -14.654 1.00 0.00 C ATOM 305 C PHE A 19 -12.274 -4.944 -15.875 1.00 0.00 C ATOM 306 O PHE A 19 -13.179 -4.171 -16.187 1.00 0.00 O ATOM 307 CB PHE A 19 -12.121 -5.053 -13.359 1.00 0.00 C ATOM 308 CG PHE A 19 -12.735 -6.445 -13.368 1.00 0.00 C ATOM 309 CD1 PHE A 19 -14.084 -6.628 -13.736 1.00 0.00 C ATOM 310 CD2 PHE A 19 -11.963 -7.562 -12.996 1.00 0.00 C ATOM 311 CE1 PHE A 19 -14.660 -7.910 -13.699 1.00 0.00 C ATOM 312 CE2 PHE A 19 -12.531 -8.848 -12.986 1.00 0.00 C ATOM 313 CZ PHE A 19 -13.883 -9.022 -13.330 1.00 0.00 C ATOM 0 H PHE A 19 -11.882 -2.618 -14.622 1.00 0.00 H new ATOM 0 HA PHE A 19 -10.488 -5.231 -14.752 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -11.411 -4.992 -12.534 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -12.909 -4.327 -13.156 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -14.677 -5.780 -14.047 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -10.928 -7.430 -12.717 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -15.701 -8.041 -13.954 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -11.929 -9.702 -12.714 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.324 -10.008 -13.311 1.00 0.00 H new ATOM 323 N ASN A 20 -12.036 -6.070 -16.548 1.00 0.00 N ATOM 324 CA ASN A 20 -12.825 -6.531 -17.686 1.00 0.00 C ATOM 325 C ASN A 20 -13.764 -7.679 -17.282 1.00 0.00 C ATOM 326 O ASN A 20 -13.305 -8.759 -16.905 1.00 0.00 O ATOM 327 CB ASN A 20 -11.874 -6.911 -18.828 1.00 0.00 C ATOM 328 CG ASN A 20 -12.621 -7.101 -20.137 1.00 0.00 C ATOM 329 OD1 ASN A 20 -13.630 -7.784 -20.213 1.00 0.00 O ATOM 330 ND2 ASN A 20 -12.172 -6.478 -21.199 1.00 0.00 N ATOM 0 H ASN A 20 -11.270 -6.700 -16.310 1.00 0.00 H new ATOM 0 HA ASN A 20 -13.474 -5.729 -18.038 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.120 -6.133 -18.948 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.346 -7.830 -18.573 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.665 -6.564 -22.088 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.329 -5.907 -21.137 1.00 0.00 H new ATOM 337 N HIS A 21 -15.080 -7.476 -17.398 1.00 0.00 N ATOM 338 CA HIS A 21 -16.084 -8.472 -16.990 1.00 0.00 C ATOM 339 C HIS A 21 -16.254 -9.631 -17.991 1.00 0.00 C ATOM 340 O HIS A 21 -16.745 -10.699 -17.620 1.00 0.00 O ATOM 341 CB HIS A 21 -17.410 -7.759 -16.663 1.00 0.00 C ATOM 342 CG HIS A 21 -18.371 -7.599 -17.823 1.00 0.00 C ATOM 343 ND1 HIS A 21 -19.263 -8.577 -18.277 1.00 0.00 N ATOM 344 CD2 HIS A 21 -18.533 -6.479 -18.587 1.00 0.00 C ATOM 345 CE1 HIS A 21 -19.936 -8.025 -19.300 1.00 0.00 C ATOM 346 NE2 HIS A 21 -19.517 -6.766 -19.507 1.00 0.00 N ATOM 0 H HIS A 21 -15.482 -6.619 -17.777 1.00 0.00 H new ATOM 0 HA HIS A 21 -15.719 -8.961 -16.087 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -17.914 -8.313 -15.871 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -17.182 -6.770 -16.265 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -17.994 -5.548 -18.489 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -20.704 -8.522 -19.874 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -19.868 -6.130 -20.224 1.00 0.00 H new ATOM 354 N ILE A 22 -15.808 -9.445 -19.239 1.00 0.00 N ATOM 355 CA ILE A 22 -15.919 -10.421 -20.336 1.00 0.00 C ATOM 356 C ILE A 22 -14.720 -11.382 -20.339 1.00 0.00 C ATOM 357 O ILE A 22 -14.886 -12.587 -20.542 1.00 0.00 O ATOM 358 CB ILE A 22 -16.061 -9.677 -21.690 1.00 0.00 C ATOM 359 CG1 ILE A 22 -17.303 -8.751 -21.665 1.00 0.00 C ATOM 360 CG2 ILE A 22 -16.147 -10.665 -22.870 1.00 0.00 C ATOM 361 CD1 ILE A 22 -17.503 -7.896 -22.920 1.00 0.00 C ATOM 0 H ILE A 22 -15.344 -8.583 -19.525 1.00 0.00 H new ATOM 0 HA ILE A 22 -16.813 -11.026 -20.184 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.169 -9.068 -21.834 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -18.191 -9.365 -21.517 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.226 -8.089 -20.802 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.246 -10.110 -23.803 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -15.242 -11.272 -22.903 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -17.014 -11.313 -22.740 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -18.397 -7.284 -22.804 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -16.637 -7.250 -23.062 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -17.617 -8.545 -23.788 1.00 0.00 H new ATOM 373 N THR A 23 -13.517 -10.860 -20.077 1.00 0.00 N ATOM 374 CA THR A 23 -12.241 -11.605 -20.135 1.00 0.00 C ATOM 375 C THR A 23 -11.651 -11.935 -18.755 1.00 0.00 C ATOM 376 O THR A 23 -10.654 -12.655 -18.668 1.00 0.00 O ATOM 377 CB THR A 23 -11.207 -10.839 -20.976 1.00 0.00 C ATOM 378 OG1 THR A 23 -10.831 -9.659 -20.310 1.00 0.00 O ATOM 379 CG2 THR A 23 -11.731 -10.415 -22.351 1.00 0.00 C ATOM 0 H THR A 23 -13.394 -9.883 -19.811 1.00 0.00 H new ATOM 0 HA THR A 23 -12.476 -12.559 -20.608 1.00 0.00 H new ATOM 0 HB THR A 23 -10.373 -11.528 -21.113 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.171 -9.175 -20.849 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.949 -9.880 -22.889 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.022 -11.299 -22.918 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.596 -9.764 -22.226 1.00 0.00 H new ATOM 387 N ASN A 24 -12.255 -11.419 -17.675 1.00 0.00 N ATOM 388 CA ASN A 24 -11.801 -11.513 -16.278 1.00 0.00 C ATOM 389 C ASN A 24 -10.403 -10.907 -16.001 1.00 0.00 C ATOM 390 O ASN A 24 -9.809 -11.165 -14.949 1.00 0.00 O ATOM 391 CB ASN A 24 -11.991 -12.947 -15.737 1.00 0.00 C ATOM 392 CG ASN A 24 -13.379 -13.509 -16.000 1.00 0.00 C ATOM 393 OD1 ASN A 24 -13.583 -14.365 -16.850 1.00 0.00 O ATOM 394 ND2 ASN A 24 -14.383 -13.046 -15.287 1.00 0.00 N ATOM 0 H ASN A 24 -13.125 -10.893 -17.757 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.452 -10.859 -15.698 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.249 -13.602 -16.194 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -11.802 -12.951 -14.663 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -15.326 -13.401 -15.444 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -14.218 -12.332 -14.577 1.00 0.00 H new ATOM 401 N ALA A 25 -9.871 -10.094 -16.921 1.00 0.00 N ATOM 402 CA ALA A 25 -8.596 -9.389 -16.773 1.00 0.00 C ATOM 403 C ALA A 25 -8.709 -8.140 -15.872 1.00 0.00 C ATOM 404 O ALA A 25 -9.795 -7.592 -15.676 1.00 0.00 O ATOM 405 CB ALA A 25 -8.079 -9.033 -18.174 1.00 0.00 C ATOM 0 H ALA A 25 -10.329 -9.904 -17.812 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.885 -10.044 -16.269 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.129 -8.506 -18.088 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.937 -9.946 -18.752 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.804 -8.394 -18.678 1.00 0.00 H new ATOM 411 N SER A 26 -7.576 -7.657 -15.352 1.00 0.00 N ATOM 412 CA SER A 26 -7.478 -6.363 -14.655 1.00 0.00 C ATOM 413 C SER A 26 -6.106 -5.706 -14.845 1.00 0.00 C ATOM 414 O SER A 26 -5.094 -6.390 -15.026 1.00 0.00 O ATOM 415 CB SER A 26 -7.806 -6.488 -13.160 1.00 0.00 C ATOM 416 OG SER A 26 -6.942 -7.398 -12.498 1.00 0.00 O ATOM 0 H SER A 26 -6.688 -8.157 -15.402 1.00 0.00 H new ATOM 0 HA SER A 26 -8.226 -5.716 -15.113 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.729 -5.508 -12.689 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.838 -6.818 -13.042 1.00 0.00 H new ATOM 0 HG SER A 26 -7.183 -7.447 -11.549 1.00 0.00 H new ATOM 422 N GLN A 27 -6.076 -4.370 -14.826 1.00 0.00 N ATOM 423 CA GLN A 27 -4.866 -3.557 -14.991 1.00 0.00 C ATOM 424 C GLN A 27 -4.984 -2.197 -14.277 1.00 0.00 C ATOM 425 O GLN A 27 -6.086 -1.691 -14.065 1.00 0.00 O ATOM 426 CB GLN A 27 -4.561 -3.403 -16.494 1.00 0.00 C ATOM 427 CG GLN A 27 -5.554 -2.531 -17.277 1.00 0.00 C ATOM 428 CD GLN A 27 -5.112 -2.354 -18.728 1.00 0.00 C ATOM 429 OE1 GLN A 27 -4.857 -3.301 -19.462 1.00 0.00 O ATOM 430 NE2 GLN A 27 -4.980 -1.133 -19.197 1.00 0.00 N ATOM 0 H GLN A 27 -6.916 -3.808 -14.692 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.028 -4.067 -14.516 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.563 -2.978 -16.604 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.537 -4.394 -16.947 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.543 -2.988 -17.249 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.640 -1.555 -16.799 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.188 -0.332 -18.600 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.670 -0.986 -20.158 1.00 0.00 H new ATOM 439 N PHE A 28 -3.853 -1.588 -13.910 1.00 0.00 N ATOM 440 CA PHE A 28 -3.811 -0.309 -13.190 1.00 0.00 C ATOM 441 C PHE A 28 -4.076 0.910 -14.096 1.00 0.00 C ATOM 442 O PHE A 28 -4.812 1.821 -13.714 1.00 0.00 O ATOM 443 CB PHE A 28 -2.451 -0.212 -12.478 1.00 0.00 C ATOM 444 CG PHE A 28 -2.095 1.177 -11.984 1.00 0.00 C ATOM 445 CD1 PHE A 28 -2.715 1.706 -10.838 1.00 0.00 C ATOM 446 CD2 PHE A 28 -1.164 1.954 -12.699 1.00 0.00 C ATOM 447 CE1 PHE A 28 -2.402 3.009 -10.407 1.00 0.00 C ATOM 448 CE2 PHE A 28 -0.848 3.254 -12.266 1.00 0.00 C ATOM 449 CZ PHE A 28 -1.467 3.782 -11.118 1.00 0.00 C ATOM 0 H PHE A 28 -2.929 -1.973 -14.106 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.621 -0.288 -12.461 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -2.450 -0.896 -11.630 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.673 -0.551 -13.162 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.431 1.113 -10.289 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -0.691 1.551 -13.582 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.881 3.416 -9.529 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.131 3.847 -12.814 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.224 4.780 -10.783 1.00 0.00 H new ATOM 459 N GLU A 29 -3.492 0.933 -15.299 1.00 0.00 N ATOM 460 CA GLU A 29 -3.604 2.055 -16.245 1.00 0.00 C ATOM 461 C GLU A 29 -4.885 1.992 -17.097 1.00 0.00 C ATOM 462 O GLU A 29 -5.454 0.920 -17.314 1.00 0.00 O ATOM 463 CB GLU A 29 -2.333 2.147 -17.110 1.00 0.00 C ATOM 464 CG GLU A 29 -2.165 0.991 -18.111 1.00 0.00 C ATOM 465 CD GLU A 29 -0.797 1.025 -18.828 1.00 0.00 C ATOM 466 OE1 GLU A 29 -0.295 2.123 -19.181 1.00 0.00 O ATOM 467 OE2 GLU A 29 -0.209 -0.061 -19.070 1.00 0.00 O ATOM 0 H GLU A 29 -2.920 0.165 -15.650 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.690 2.972 -15.662 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.348 3.089 -17.659 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.462 2.174 -16.455 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.273 0.042 -17.587 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.962 1.038 -18.853 1.00 0.00 H new ATOM 474 N ARG A 30 -5.334 3.140 -17.621 1.00 0.00 N ATOM 475 CA ARG A 30 -6.564 3.254 -18.423 1.00 0.00 C ATOM 476 C ARG A 30 -6.462 2.454 -19.746 1.00 0.00 C ATOM 477 O ARG A 30 -5.530 2.704 -20.516 1.00 0.00 O ATOM 478 CB ARG A 30 -6.881 4.752 -18.612 1.00 0.00 C ATOM 479 CG ARG A 30 -8.158 5.021 -19.424 1.00 0.00 C ATOM 480 CD ARG A 30 -7.838 5.297 -20.899 1.00 0.00 C ATOM 481 NE ARG A 30 -8.948 4.901 -21.778 1.00 0.00 N ATOM 482 CZ ARG A 30 -9.815 5.670 -22.407 1.00 0.00 C ATOM 483 NH1 ARG A 30 -9.899 6.954 -22.201 1.00 0.00 N ATOM 484 NH2 ARG A 30 -10.624 5.145 -23.280 1.00 0.00 N ATOM 0 H ARG A 30 -4.848 4.029 -17.499 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.405 2.798 -17.901 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.980 5.219 -17.632 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.038 5.232 -19.110 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.825 4.162 -19.350 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.688 5.874 -19.000 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.627 6.358 -21.034 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.937 4.755 -21.184 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.063 3.898 -21.920 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.278 7.404 -21.529 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.586 7.509 -22.712 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.585 4.144 -23.474 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.297 5.734 -23.770 1.00 0.00 H new ATOM 498 N PRO A 31 -7.382 1.508 -20.038 1.00 0.00 N ATOM 499 CA PRO A 31 -7.327 0.653 -21.227 1.00 0.00 C ATOM 500 C PRO A 31 -7.839 1.369 -22.486 1.00 0.00 C ATOM 501 O PRO A 31 -8.750 2.196 -22.419 1.00 0.00 O ATOM 502 CB PRO A 31 -8.165 -0.585 -20.883 1.00 0.00 C ATOM 503 CG PRO A 31 -9.216 -0.032 -19.925 1.00 0.00 C ATOM 504 CD PRO A 31 -8.461 1.061 -19.169 1.00 0.00 C ATOM 0 HA PRO A 31 -6.300 0.381 -21.469 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.620 -1.024 -21.771 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -7.562 -1.363 -20.415 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -10.076 0.370 -20.460 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.591 -0.802 -19.251 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -9.126 1.889 -18.921 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.066 0.677 -18.228 1.00 0.00 H new