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= 1.11 K(o=1.1,f=-8.1!) 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 166:sc=-0.000767 (180deg=-0.201) USER MOD Single : A 15 THR OG1 : rot 34:sc= 0.132 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=-0.00416 X(o=-0.0042,f=-0.22) 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= 1.04 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 -14.837 -2.488 -25.024 1.00 0.00 N ATOM 59 CA PRO A 4 -15.849 -3.439 -24.550 1.00 0.00 C ATOM 60 C PRO A 4 -15.417 -4.328 -23.371 1.00 0.00 C ATOM 61 O PRO A 4 -14.315 -4.882 -23.346 1.00 0.00 O ATOM 62 CB PRO A 4 -16.240 -4.273 -25.774 1.00 0.00 C ATOM 63 CG PRO A 4 -16.032 -3.290 -26.924 1.00 0.00 C ATOM 64 CD PRO A 4 -14.788 -2.521 -26.482 1.00 0.00 C ATOM 0 HA PRO A 4 -16.688 -2.883 -24.133 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.613 -5.159 -25.879 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -17.272 -4.618 -25.717 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -15.876 -3.803 -27.873 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -16.891 -2.632 -27.055 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -13.880 -3.012 -26.832 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -14.784 -1.513 -26.896 1.00 0.00 H new ATOM 72 N GLY A 5 -16.317 -4.473 -22.395 1.00 0.00 N ATOM 73 CA GLY A 5 -16.142 -5.284 -21.183 1.00 0.00 C ATOM 74 C GLY A 5 -15.396 -4.607 -20.025 1.00 0.00 C ATOM 75 O GLY A 5 -15.505 -5.080 -18.894 1.00 0.00 O ATOM 0 H GLY A 5 -17.225 -4.010 -22.427 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -17.127 -5.588 -20.827 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -15.606 -6.194 -21.452 1.00 0.00 H new ATOM 79 N TRP A 6 -14.671 -3.509 -20.259 1.00 0.00 N ATOM 80 CA TRP A 6 -13.866 -2.825 -19.236 1.00 0.00 C ATOM 81 C TRP A 6 -14.671 -1.844 -18.364 1.00 0.00 C ATOM 82 O TRP A 6 -15.574 -1.149 -18.834 1.00 0.00 O ATOM 83 CB TRP A 6 -12.673 -2.129 -19.893 1.00 0.00 C ATOM 84 CG TRP A 6 -11.641 -3.043 -20.484 1.00 0.00 C ATOM 85 CD1 TRP A 6 -11.624 -3.464 -21.769 1.00 0.00 C ATOM 86 CD2 TRP A 6 -10.498 -3.695 -19.840 1.00 0.00 C ATOM 87 NE1 TRP A 6 -10.552 -4.306 -21.976 1.00 0.00 N ATOM 88 CE2 TRP A 6 -9.844 -4.511 -20.814 1.00 0.00 C ATOM 89 CE3 TRP A 6 -9.944 -3.691 -18.538 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -8.742 -5.319 -20.507 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -8.810 -4.472 -18.228 1.00 0.00 C ATOM 92 CH2 TRP A 6 -8.217 -5.293 -19.205 1.00 0.00 C ATOM 0 H TRP A 6 -14.624 -3.063 -21.175 1.00 0.00 H new ATOM 0 HA TRP A 6 -13.510 -3.594 -18.551 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -13.045 -1.472 -20.679 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -12.189 -1.495 -19.150 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -12.344 -3.182 -22.523 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -10.314 -4.724 -22.876 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -10.396 -3.081 -17.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -8.302 -5.954 -21.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -8.394 -4.439 -17.232 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.361 -5.901 -18.954 1.00 0.00 H new ATOM 103 N GLU A 7 -14.300 -1.766 -17.085 1.00 0.00 N ATOM 104 CA GLU A 7 -14.920 -0.950 -16.032 1.00 0.00 C ATOM 105 C GLU A 7 -13.850 -0.443 -15.040 1.00 0.00 C ATOM 106 O GLU A 7 -12.877 -1.152 -14.764 1.00 0.00 O ATOM 107 CB GLU A 7 -15.966 -1.827 -15.314 1.00 0.00 C ATOM 108 CG GLU A 7 -16.852 -1.075 -14.310 1.00 0.00 C ATOM 109 CD GLU A 7 -17.644 -2.036 -13.399 1.00 0.00 C ATOM 110 OE1 GLU A 7 -18.895 -1.924 -13.335 1.00 0.00 O ATOM 111 OE2 GLU A 7 -17.029 -2.896 -12.718 1.00 0.00 O ATOM 0 H GLU A 7 -13.509 -2.304 -16.731 1.00 0.00 H new ATOM 0 HA GLU A 7 -15.401 -0.072 -16.463 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -16.605 -2.294 -16.063 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -15.449 -2.631 -14.791 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -16.230 -0.424 -13.695 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -17.548 -0.434 -14.851 1.00 0.00 H new ATOM 118 N LYS A 8 -14.023 0.759 -14.468 1.00 0.00 N ATOM 119 CA LYS A 8 -13.189 1.250 -13.356 1.00 0.00 C ATOM 120 C LYS A 8 -13.517 0.532 -12.046 1.00 0.00 C ATOM 121 O LYS A 8 -14.680 0.283 -11.719 1.00 0.00 O ATOM 122 CB LYS A 8 -13.310 2.772 -13.174 1.00 0.00 C ATOM 123 CG LYS A 8 -12.399 3.486 -14.177 1.00 0.00 C ATOM 124 CD LYS A 8 -12.449 5.017 -14.077 1.00 0.00 C ATOM 125 CE LYS A 8 -11.769 5.511 -12.793 1.00 0.00 C ATOM 126 NZ LYS A 8 -11.745 6.994 -12.719 1.00 0.00 N ATOM 0 H LYS A 8 -14.744 1.418 -14.762 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.156 1.025 -13.621 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.344 3.084 -13.321 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.035 3.049 -12.156 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.372 3.154 -14.022 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.681 3.188 -15.187 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.957 5.457 -14.945 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.486 5.352 -14.094 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.295 5.112 -11.926 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.749 5.128 -12.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.278 7.290 -11.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.221 7.374 -13.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.719 7.358 -12.734 1.00 0.00 H new ATOM 140 N ARG A 9 -12.466 0.236 -11.287 1.00 0.00 N ATOM 141 CA ARG A 9 -12.488 -0.494 -10.007 1.00 0.00 C ATOM 142 C ARG A 9 -11.405 0.039 -9.053 1.00 0.00 C ATOM 143 O ARG A 9 -10.607 0.898 -9.435 1.00 0.00 O ATOM 144 CB ARG A 9 -12.372 -2.000 -10.332 1.00 0.00 C ATOM 145 CG ARG A 9 -12.919 -2.909 -9.219 1.00 0.00 C ATOM 146 CD ARG A 9 -13.226 -4.326 -9.722 1.00 0.00 C ATOM 147 NE ARG A 9 -14.452 -4.368 -10.549 1.00 0.00 N ATOM 148 CZ ARG A 9 -15.233 -5.415 -10.751 1.00 0.00 C ATOM 149 NH1 ARG A 9 -16.309 -5.301 -11.471 1.00 0.00 N ATOM 150 NH2 ARG A 9 -14.973 -6.589 -10.248 1.00 0.00 N ATOM 0 H ARG A 9 -11.521 0.510 -11.556 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.422 -0.338 -9.467 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.910 -2.207 -11.257 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.325 -2.246 -10.510 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.193 -2.963 -8.408 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.826 -2.468 -8.806 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -12.382 -4.694 -10.306 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.340 -4.996 -8.870 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.722 -3.500 -11.011 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.554 -4.401 -11.883 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.909 -6.112 -11.624 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -14.141 -6.725 -9.674 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -15.602 -7.372 -10.428 1.00 0.00 H new ATOM 164 N MET A 10 -11.368 -0.439 -7.808 1.00 0.00 N ATOM 165 CA MET A 10 -10.532 0.130 -6.739 1.00 0.00 C ATOM 166 C MET A 10 -10.181 -0.894 -5.653 1.00 0.00 C ATOM 167 O MET A 10 -11.015 -1.703 -5.238 1.00 0.00 O ATOM 168 CB MET A 10 -11.240 1.304 -6.034 1.00 0.00 C ATOM 169 CG MET A 10 -11.439 2.538 -6.917 1.00 0.00 C ATOM 170 SD MET A 10 -12.005 4.032 -6.053 1.00 0.00 S ATOM 171 CE MET A 10 -10.534 4.435 -5.066 1.00 0.00 C ATOM 0 H MET A 10 -11.922 -1.240 -7.506 1.00 0.00 H new ATOM 0 HA MET A 10 -9.623 0.464 -7.239 1.00 0.00 H new ATOM 0 HB2 MET A 10 -12.213 0.966 -5.677 1.00 0.00 H new ATOM 0 HB3 MET A 10 -10.660 1.589 -5.156 1.00 0.00 H new ATOM 0 HG2 MET A 10 -10.496 2.763 -7.416 1.00 0.00 H new ATOM 0 HG3 MET A 10 -12.161 2.294 -7.696 1.00 0.00 H new ATOM 0 HE1 MET A 10 -10.624 5.449 -4.675 1.00 0.00 H new ATOM 0 HE2 MET A 10 -10.449 3.733 -4.237 1.00 0.00 H new ATOM 0 HE3 MET A 10 -9.645 4.366 -5.693 1.00 0.00 H new ATOM 181 N PHE A 11 -8.935 -0.829 -5.184 1.00 0.00 N ATOM 182 CA PHE A 11 -8.436 -1.554 -4.012 1.00 0.00 C ATOM 183 C PHE A 11 -8.917 -0.902 -2.703 1.00 0.00 C ATOM 184 O PHE A 11 -9.165 0.306 -2.646 1.00 0.00 O ATOM 185 CB PHE A 11 -6.900 -1.595 -4.057 1.00 0.00 C ATOM 186 CG PHE A 11 -6.306 -2.370 -5.219 1.00 0.00 C ATOM 187 CD1 PHE A 11 -5.898 -1.704 -6.391 1.00 0.00 C ATOM 188 CD2 PHE A 11 -6.123 -3.762 -5.113 1.00 0.00 C ATOM 189 CE1 PHE A 11 -5.311 -2.424 -7.447 1.00 0.00 C ATOM 190 CE2 PHE A 11 -5.534 -4.482 -6.169 1.00 0.00 C ATOM 191 CZ PHE A 11 -5.128 -3.813 -7.337 1.00 0.00 C ATOM 0 H PHE A 11 -8.219 -0.250 -5.624 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.831 -2.570 -4.036 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -6.527 -0.572 -4.095 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.537 -2.032 -3.127 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.036 -0.637 -6.479 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.436 -4.279 -4.218 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.000 -1.909 -8.344 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.394 -5.549 -6.082 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.677 -4.365 -8.148 1.00 0.00 H new ATOM 231 N THR A 15 -6.584 2.843 -4.032 1.00 0.00 N ATOM 232 CA THR A 15 -5.879 2.866 -5.334 1.00 0.00 C ATOM 233 C THR A 15 -6.811 2.416 -6.463 1.00 0.00 C ATOM 234 O THR A 15 -7.574 1.465 -6.293 1.00 0.00 O ATOM 235 CB THR A 15 -4.618 1.980 -5.301 1.00 0.00 C ATOM 236 OG1 THR A 15 -3.779 2.376 -4.240 1.00 0.00 O ATOM 237 CG2 THR A 15 -3.781 2.044 -6.579 1.00 0.00 C ATOM 0 HA THR A 15 -5.569 3.894 -5.524 1.00 0.00 H new ATOM 0 HB THR A 15 -4.987 0.961 -5.182 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.326 2.683 -3.487 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.912 1.394 -6.478 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.384 1.715 -7.425 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.450 3.069 -6.746 1.00 0.00 H new ATOM 245 N VAL A 16 -6.746 3.074 -7.626 1.00 0.00 N ATOM 246 CA VAL A 16 -7.634 2.842 -8.780 1.00 0.00 C ATOM 247 C VAL A 16 -7.009 1.866 -9.782 1.00 0.00 C ATOM 248 O VAL A 16 -5.797 1.882 -10.008 1.00 0.00 O ATOM 249 CB VAL A 16 -7.983 4.184 -9.460 1.00 0.00 C ATOM 250 CG1 VAL A 16 -8.816 4.020 -10.736 1.00 0.00 C ATOM 251 CG2 VAL A 16 -8.785 5.089 -8.519 1.00 0.00 C ATOM 0 H VAL A 16 -6.056 3.805 -7.799 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.554 2.385 -8.414 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.019 4.626 -9.714 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.026 5.001 -11.162 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.261 3.421 -11.458 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.755 3.521 -10.496 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -9.016 6.026 -9.025 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.712 4.590 -8.237 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.198 5.295 -7.624 1.00 0.00 H new ATOM 261 N TYR A 17 -7.848 1.037 -10.404 1.00 0.00 N ATOM 262 CA TYR A 17 -7.492 0.163 -11.527 1.00 0.00 C ATOM 263 C TYR A 17 -8.685 -0.064 -12.478 1.00 0.00 C ATOM 264 O TYR A 17 -9.781 0.465 -12.272 1.00 0.00 O ATOM 265 CB TYR A 17 -6.902 -1.156 -10.991 1.00 0.00 C ATOM 266 CG TYR A 17 -7.870 -2.147 -10.363 1.00 0.00 C ATOM 267 CD1 TYR A 17 -8.263 -2.000 -9.018 1.00 0.00 C ATOM 268 CD2 TYR A 17 -8.303 -3.269 -11.098 1.00 0.00 C ATOM 269 CE1 TYR A 17 -9.055 -2.988 -8.402 1.00 0.00 C ATOM 270 CE2 TYR A 17 -9.110 -4.251 -10.491 1.00 0.00 C ATOM 271 CZ TYR A 17 -9.471 -4.120 -9.132 1.00 0.00 C ATOM 272 OH TYR A 17 -10.208 -5.086 -8.522 1.00 0.00 O ATOM 0 H TYR A 17 -8.827 0.951 -10.132 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.727 0.655 -12.127 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.393 -1.657 -11.814 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.143 -0.909 -10.249 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -7.956 -1.128 -8.459 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.014 -3.376 -12.133 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.345 -2.878 -7.367 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.451 -5.101 -11.063 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.413 -5.796 -9.165 1.00 0.00 H new ATOM 282 N TYR A 18 -8.471 -0.844 -13.536 1.00 0.00 N ATOM 283 CA TYR A 18 -9.460 -1.195 -14.557 1.00 0.00 C ATOM 284 C TYR A 18 -9.599 -2.718 -14.648 1.00 0.00 C ATOM 285 O TYR A 18 -8.599 -3.439 -14.639 1.00 0.00 O ATOM 286 CB TYR A 18 -9.060 -0.579 -15.908 1.00 0.00 C ATOM 287 CG TYR A 18 -8.952 0.937 -15.890 1.00 0.00 C ATOM 288 CD1 TYR A 18 -7.792 1.558 -15.384 1.00 0.00 C ATOM 289 CD2 TYR A 18 -10.019 1.729 -16.359 1.00 0.00 C ATOM 290 CE1 TYR A 18 -7.716 2.960 -15.291 1.00 0.00 C ATOM 291 CE2 TYR A 18 -9.936 3.133 -16.291 1.00 0.00 C ATOM 292 CZ TYR A 18 -8.797 3.752 -15.735 1.00 0.00 C ATOM 293 OH TYR A 18 -8.749 5.107 -15.630 1.00 0.00 O ATOM 0 H TYR A 18 -7.561 -1.269 -13.714 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.432 -0.788 -14.280 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -8.102 -0.997 -16.217 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -9.793 -0.872 -16.660 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -6.956 0.953 -15.065 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -10.900 1.259 -16.770 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -6.833 3.429 -14.881 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -10.748 3.738 -16.666 1.00 0.00 H new ATOM 0 HH TYR A 18 -9.577 5.492 -15.985 1.00 0.00 H new ATOM 303 N PHE A 19 -10.833 -3.212 -14.742 1.00 0.00 N ATOM 304 CA PHE A 19 -11.178 -4.637 -14.771 1.00 0.00 C ATOM 305 C PHE A 19 -12.140 -4.950 -15.921 1.00 0.00 C ATOM 306 O PHE A 19 -13.063 -4.180 -16.188 1.00 0.00 O ATOM 307 CB PHE A 19 -11.769 -5.042 -13.411 1.00 0.00 C ATOM 308 CG PHE A 19 -12.400 -6.424 -13.371 1.00 0.00 C ATOM 309 CD1 PHE A 19 -13.787 -6.583 -13.568 1.00 0.00 C ATOM 310 CD2 PHE A 19 -11.599 -7.558 -13.135 1.00 0.00 C ATOM 311 CE1 PHE A 19 -14.369 -7.861 -13.493 1.00 0.00 C ATOM 312 CE2 PHE A 19 -12.179 -8.838 -13.081 1.00 0.00 C ATOM 313 CZ PHE A 19 -13.566 -8.989 -13.252 1.00 0.00 C ATOM 0 H PHE A 19 -11.653 -2.609 -14.803 1.00 0.00 H new ATOM 0 HA PHE A 19 -10.276 -5.222 -14.949 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -10.979 -4.998 -12.661 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -12.522 -4.307 -13.125 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -14.404 -5.721 -13.777 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -10.534 -7.444 -12.995 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -15.435 -7.976 -13.621 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -11.559 -9.705 -12.908 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.014 -9.970 -13.198 1.00 0.00 H new ATOM 323 N ASN A 20 -11.939 -6.084 -16.593 1.00 0.00 N ATOM 324 CA ASN A 20 -12.799 -6.568 -17.667 1.00 0.00 C ATOM 325 C ASN A 20 -13.755 -7.658 -17.157 1.00 0.00 C ATOM 326 O ASN A 20 -13.318 -8.738 -16.754 1.00 0.00 O ATOM 327 CB ASN A 20 -11.919 -7.041 -18.829 1.00 0.00 C ATOM 328 CG ASN A 20 -12.731 -7.309 -20.085 1.00 0.00 C ATOM 329 OD1 ASN A 20 -13.749 -7.985 -20.068 1.00 0.00 O ATOM 330 ND2 ASN A 20 -12.324 -6.778 -21.212 1.00 0.00 N ATOM 0 H ASN A 20 -11.153 -6.705 -16.399 1.00 0.00 H new ATOM 0 HA ASN A 20 -13.436 -5.762 -18.031 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.162 -6.286 -19.041 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.391 -7.949 -18.538 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.856 -6.930 -22.069 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.475 -6.213 -21.232 1.00 0.00 H new ATOM 337 N HIS A 21 -15.066 -7.406 -17.212 1.00 0.00 N ATOM 338 CA HIS A 21 -16.084 -8.331 -16.690 1.00 0.00 C ATOM 339 C HIS A 21 -16.345 -9.548 -17.599 1.00 0.00 C ATOM 340 O HIS A 21 -16.878 -10.560 -17.138 1.00 0.00 O ATOM 341 CB HIS A 21 -17.364 -7.543 -16.350 1.00 0.00 C ATOM 342 CG HIS A 21 -18.363 -7.405 -17.481 1.00 0.00 C ATOM 343 ND1 HIS A 21 -19.319 -8.363 -17.838 1.00 0.00 N ATOM 344 CD2 HIS A 21 -18.498 -6.329 -18.310 1.00 0.00 C ATOM 345 CE1 HIS A 21 -20.004 -7.841 -18.870 1.00 0.00 C ATOM 346 NE2 HIS A 21 -19.532 -6.621 -19.174 1.00 0.00 N ATOM 0 H HIS A 21 -15.455 -6.555 -17.619 1.00 0.00 H new ATOM 0 HA HIS A 21 -15.694 -8.775 -15.774 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -17.858 -8.031 -15.509 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -17.078 -6.545 -16.017 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -17.909 -5.424 -18.293 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -20.818 -8.333 -19.382 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -19.879 -6.014 -19.917 1.00 0.00 H new ATOM 354 N ILE A 22 -15.932 -9.473 -18.869 1.00 0.00 N ATOM 355 CA ILE A 22 -16.122 -10.513 -19.893 1.00 0.00 C ATOM 356 C ILE A 22 -14.947 -11.505 -19.893 1.00 0.00 C ATOM 357 O ILE A 22 -15.153 -12.715 -20.015 1.00 0.00 O ATOM 358 CB ILE A 22 -16.316 -9.853 -21.285 1.00 0.00 C ATOM 359 CG1 ILE A 22 -17.492 -8.845 -21.253 1.00 0.00 C ATOM 360 CG2 ILE A 22 -16.540 -10.917 -22.377 1.00 0.00 C ATOM 361 CD1 ILE A 22 -17.736 -8.082 -22.560 1.00 0.00 C ATOM 0 H ILE A 22 -15.437 -8.656 -19.228 1.00 0.00 H new ATOM 0 HA ILE A 22 -17.021 -11.083 -19.658 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.404 -9.309 -21.529 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -18.403 -9.383 -20.990 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.308 -8.122 -20.458 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.673 -10.426 -23.341 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -15.675 -11.579 -22.423 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -17.431 -11.499 -22.140 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -18.579 -7.403 -22.433 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -16.845 -7.510 -22.819 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -17.957 -8.790 -23.359 1.00 0.00 H new ATOM 373 N THR A 23 -13.718 -11.002 -19.725 1.00 0.00 N ATOM 374 CA THR A 23 -12.464 -11.779 -19.835 1.00 0.00 C ATOM 375 C THR A 23 -11.757 -12.023 -18.493 1.00 0.00 C ATOM 376 O THR A 23 -10.772 -12.764 -18.444 1.00 0.00 O ATOM 377 CB THR A 23 -11.490 -11.098 -20.811 1.00 0.00 C ATOM 378 OG1 THR A 23 -11.025 -9.891 -20.255 1.00 0.00 O ATOM 379 CG2 THR A 23 -12.119 -10.749 -22.161 1.00 0.00 C ATOM 0 H THR A 23 -13.557 -10.019 -19.503 1.00 0.00 H new ATOM 0 HA THR A 23 -12.761 -12.757 -20.214 1.00 0.00 H new ATOM 0 HB THR A 23 -10.689 -11.819 -20.976 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.404 -9.461 -20.879 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.374 -10.272 -22.797 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.477 -11.659 -22.642 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.955 -10.067 -22.007 1.00 0.00 H new ATOM 387 N ASN A 24 -12.241 -11.409 -17.405 1.00 0.00 N ATOM 388 CA ASN A 24 -11.644 -11.404 -16.059 1.00 0.00 C ATOM 389 C ASN A 24 -10.219 -10.802 -15.975 1.00 0.00 C ATOM 390 O ASN A 24 -9.528 -10.983 -14.968 1.00 0.00 O ATOM 391 CB ASN A 24 -11.787 -12.789 -15.389 1.00 0.00 C ATOM 392 CG ASN A 24 -13.208 -13.330 -15.425 1.00 0.00 C ATOM 393 OD1 ASN A 24 -13.592 -14.097 -16.298 1.00 0.00 O ATOM 394 ND2 ASN A 24 -14.037 -12.956 -14.475 1.00 0.00 N ATOM 0 H ASN A 24 -13.108 -10.872 -17.440 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.227 -10.697 -15.469 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.124 -13.496 -15.887 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -11.458 -12.719 -14.352 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -14.995 -13.305 -14.468 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -13.722 -12.317 -13.745 1.00 0.00 H new ATOM 401 N ALA A 25 -9.772 -10.076 -17.007 1.00 0.00 N ATOM 402 CA ALA A 25 -8.494 -9.360 -17.022 1.00 0.00 C ATOM 403 C ALA A 25 -8.519 -8.088 -16.146 1.00 0.00 C ATOM 404 O ALA A 25 -9.584 -7.528 -15.874 1.00 0.00 O ATOM 405 CB ALA A 25 -8.134 -9.041 -18.479 1.00 0.00 C ATOM 0 H ALA A 25 -10.301 -9.969 -17.872 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.726 -9.998 -16.585 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.184 -8.507 -18.511 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.048 -9.969 -19.044 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.914 -8.420 -18.919 1.00 0.00 H new ATOM 411 N SER A 26 -7.345 -7.604 -15.729 1.00 0.00 N ATOM 412 CA SER A 26 -7.191 -6.352 -14.967 1.00 0.00 C ATOM 413 C SER A 26 -5.867 -5.638 -15.268 1.00 0.00 C ATOM 414 O SER A 26 -4.845 -6.287 -15.510 1.00 0.00 O ATOM 415 CB SER A 26 -7.323 -6.606 -13.457 1.00 0.00 C ATOM 416 OG SER A 26 -6.387 -7.566 -12.984 1.00 0.00 O ATOM 0 H SER A 26 -6.459 -8.075 -15.912 1.00 0.00 H new ATOM 0 HA SER A 26 -7.997 -5.693 -15.290 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.180 -5.668 -12.920 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.334 -6.949 -13.236 1.00 0.00 H new ATOM 0 HG SER A 26 -6.508 -7.693 -12.020 1.00 0.00 H new ATOM 422 N GLN A 27 -5.876 -4.302 -15.231 1.00 0.00 N ATOM 423 CA GLN A 27 -4.706 -3.445 -15.475 1.00 0.00 C ATOM 424 C GLN A 27 -4.796 -2.105 -14.714 1.00 0.00 C ATOM 425 O GLN A 27 -5.890 -1.648 -14.382 1.00 0.00 O ATOM 426 CB GLN A 27 -4.525 -3.263 -16.993 1.00 0.00 C ATOM 427 CG GLN A 27 -5.642 -2.504 -17.721 1.00 0.00 C ATOM 428 CD GLN A 27 -5.221 -2.204 -19.157 1.00 0.00 C ATOM 429 OE1 GLN A 27 -5.373 -3.005 -20.071 1.00 0.00 O ATOM 430 NE2 GLN A 27 -4.634 -1.055 -19.401 1.00 0.00 N ATOM 0 H GLN A 27 -6.721 -3.769 -15.025 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.815 -3.933 -15.079 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.585 -2.739 -17.166 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.428 -4.249 -17.447 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.557 -3.096 -17.718 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.863 -1.574 -17.196 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.502 -0.380 -18.648 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.310 -0.838 -20.344 1.00 0.00 H new ATOM 439 N PHE A 28 -3.656 -1.477 -14.405 1.00 0.00 N ATOM 440 CA PHE A 28 -3.580 -0.288 -13.542 1.00 0.00 C ATOM 441 C PHE A 28 -3.810 1.034 -14.299 1.00 0.00 C ATOM 442 O PHE A 28 -4.593 1.878 -13.859 1.00 0.00 O ATOM 443 CB PHE A 28 -2.227 -0.311 -12.815 1.00 0.00 C ATOM 444 CG PHE A 28 -1.871 0.988 -12.120 1.00 0.00 C ATOM 445 CD1 PHE A 28 -1.027 1.912 -12.765 1.00 0.00 C ATOM 446 CD2 PHE A 28 -2.405 1.292 -10.853 1.00 0.00 C ATOM 447 CE1 PHE A 28 -0.716 3.136 -12.147 1.00 0.00 C ATOM 448 CE2 PHE A 28 -2.090 2.514 -10.233 1.00 0.00 C ATOM 449 CZ PHE A 28 -1.246 3.437 -10.879 1.00 0.00 C ATOM 0 H PHE A 28 -2.747 -1.783 -14.751 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.394 -0.330 -12.818 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -2.238 -1.113 -12.077 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.445 -0.551 -13.535 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.617 1.680 -13.737 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -3.056 0.587 -10.358 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.071 3.844 -12.645 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -2.496 2.745 -9.259 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.006 4.375 -10.402 1.00 0.00 H new ATOM 459 N GLU A 29 -3.159 1.208 -15.451 1.00 0.00 N ATOM 460 CA GLU A 29 -3.418 2.302 -16.399 1.00 0.00 C ATOM 461 C GLU A 29 -4.640 1.971 -17.274 1.00 0.00 C ATOM 462 O GLU A 29 -5.035 0.804 -17.353 1.00 0.00 O ATOM 463 CB GLU A 29 -2.154 2.599 -17.232 1.00 0.00 C ATOM 464 CG GLU A 29 -1.673 1.470 -18.163 1.00 0.00 C ATOM 465 CD GLU A 29 -0.802 0.422 -17.437 1.00 0.00 C ATOM 466 OE1 GLU A 29 -1.358 -0.515 -16.813 1.00 0.00 O ATOM 467 OE2 GLU A 29 0.450 0.524 -17.491 1.00 0.00 O ATOM 0 H GLU A 29 -2.419 0.579 -15.761 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.657 3.212 -15.848 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.343 3.485 -17.838 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.343 2.848 -16.547 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.539 0.974 -18.602 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.103 1.902 -18.985 1.00 0.00 H new ATOM 474 N ARG A 30 -5.262 2.955 -17.943 1.00 0.00 N ATOM 475 CA ARG A 30 -6.523 2.692 -18.663 1.00 0.00 C ATOM 476 C ARG A 30 -6.359 1.778 -19.898 1.00 0.00 C ATOM 477 O ARG A 30 -5.334 1.846 -20.585 1.00 0.00 O ATOM 478 CB ARG A 30 -7.318 3.972 -18.980 1.00 0.00 C ATOM 479 CG ARG A 30 -6.737 4.829 -20.110 1.00 0.00 C ATOM 480 CD ARG A 30 -7.824 5.614 -20.852 1.00 0.00 C ATOM 481 NE ARG A 30 -8.619 4.722 -21.723 1.00 0.00 N ATOM 482 CZ ARG A 30 -9.715 5.028 -22.388 1.00 0.00 C ATOM 483 NH1 ARG A 30 -10.269 4.129 -23.139 1.00 0.00 N ATOM 484 NH2 ARG A 30 -10.281 6.199 -22.330 1.00 0.00 N ATOM 0 H ARG A 30 -4.926 3.916 -18.002 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.129 2.122 -17.958 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.338 3.693 -19.243 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.377 4.579 -18.077 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.005 5.524 -19.698 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.207 4.189 -20.815 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.479 6.104 -20.132 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.365 6.400 -21.452 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.282 3.764 -21.820 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.857 3.199 -23.210 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.118 4.352 -23.659 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.876 6.933 -21.749 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.129 6.383 -22.866 1.00 0.00 H new ATOM 498 N PRO A 31 -7.374 0.958 -20.218 1.00 0.00 N ATOM 499 CA PRO A 31 -7.440 0.139 -21.427 1.00 0.00 C ATOM 500 C PRO A 31 -7.752 0.974 -22.678 1.00 0.00 C ATOM 501 O PRO A 31 -8.466 1.978 -22.611 1.00 0.00 O ATOM 502 CB PRO A 31 -8.540 -0.888 -21.145 1.00 0.00 C ATOM 503 CG PRO A 31 -9.488 -0.132 -20.215 1.00 0.00 C ATOM 504 CD PRO A 31 -8.554 0.753 -19.402 1.00 0.00 C ATOM 0 HA PRO A 31 -6.482 -0.334 -21.642 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.040 -1.205 -22.060 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.142 -1.786 -20.672 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -10.214 0.458 -20.775 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -10.053 -0.812 -19.578 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -9.030 1.704 -19.162 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.295 0.278 -18.456 1.00 0.00 H new