USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 238 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 1 ASN :FLIP amide:sc= 0 F(o=-0.65,f=0) USER MOD Single : A 1 ASN N :NH3+ 153:sc= 0.687 (180deg=0.371) USER MOD Single : A 5 CYS SG : rot 20:sc= 0.0712 USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0154 USER MOD Single : A 15 GLN :FLIP amide:sc= 0 F(o=-0.84,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.227 X(o=-0.23,f=-0.5) USER MOD Single : A 19 CYS SG : rot 180:sc= 0.195 USER MOD Single : A 26 CYS SG : rot -28:sc= 0.048 USER MOD Single : A 27 CYS SG : rot 3:sc= 0.165 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -18.917 -8.677 -3.328 1.00 0.00 N ATOM 2 CA ASN A 1 -19.337 -9.889 -4.071 1.00 0.00 C ATOM 3 C ASN A 1 -18.762 -9.884 -5.487 1.00 0.00 C ATOM 4 O ASN A 1 -18.042 -10.804 -5.872 1.00 0.00 O ATOM 5 CB ASN A 1 -20.867 -9.985 -4.123 1.00 0.00 C ATOM 6 CG ASN A 1 -21.370 -11.233 -4.836 1.00 0.00 C ATOM 7 OD1 ASN A 1 -20.640 -12.335 -4.727 1.00 0.00 O flip ATOM 8 ND2 ASN A 1 -22.425 -11.207 -5.470 1.00 0.00 N flip ATOM 0 H1 ASN A 1 -19.626 -8.453 -2.601 1.00 0.00 H new ATOM 0 H2 ASN A 1 -17.997 -8.849 -2.874 1.00 0.00 H new ATOM 0 H3 ASN A 1 -18.833 -7.877 -3.987 1.00 0.00 H new ATOM 0 HA ASN A 1 -18.949 -10.760 -3.543 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -21.259 -9.973 -3.106 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -21.262 -9.103 -4.627 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -22.961 -10.341 -5.533 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -22.763 -12.051 -5.932 1.00 0.00 H new ATOM 17 N GLY A 2 -19.074 -8.850 -6.259 1.00 0.00 N ATOM 18 CA GLY A 2 -18.574 -8.770 -7.618 1.00 0.00 C ATOM 19 C GLY A 2 -18.204 -7.355 -8.014 1.00 0.00 C ATOM 20 O GLY A 2 -17.033 -6.982 -7.985 1.00 0.00 O ATOM 0 H GLY A 2 -19.662 -8.068 -5.970 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -17.700 -9.413 -7.719 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -19.331 -9.150 -8.304 1.00 0.00 H new ATOM 24 N ALA A 3 -19.206 -6.562 -8.377 1.00 0.00 N ATOM 25 CA ALA A 3 -18.988 -5.174 -8.757 1.00 0.00 C ATOM 26 C ALA A 3 -18.611 -4.345 -7.537 1.00 0.00 C ATOM 27 O ALA A 3 -17.797 -3.422 -7.616 1.00 0.00 O ATOM 28 CB ALA A 3 -20.234 -4.607 -9.423 1.00 0.00 C ATOM 0 H ALA A 3 -20.181 -6.860 -8.416 1.00 0.00 H new ATOM 0 HA ALA A 3 -18.165 -5.132 -9.471 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -20.057 -3.568 -9.702 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -20.466 -5.188 -10.316 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -21.073 -4.658 -8.729 1.00 0.00 H new ATOM 34 N ILE A 4 -19.212 -4.683 -6.408 1.00 0.00 N ATOM 35 CA ILE A 4 -18.893 -4.039 -5.149 1.00 0.00 C ATOM 36 C ILE A 4 -18.001 -4.952 -4.317 1.00 0.00 C ATOM 37 O ILE A 4 -18.444 -5.988 -3.820 1.00 0.00 O ATOM 38 CB ILE A 4 -20.170 -3.696 -4.345 1.00 0.00 C ATOM 39 CG1 ILE A 4 -21.130 -2.847 -5.191 1.00 0.00 C ATOM 40 CG2 ILE A 4 -19.812 -2.971 -3.051 1.00 0.00 C ATOM 41 CD1 ILE A 4 -20.561 -1.506 -5.608 1.00 0.00 C ATOM 0 H ILE A 4 -19.929 -5.406 -6.340 1.00 0.00 H new ATOM 0 HA ILE A 4 -18.372 -3.108 -5.372 1.00 0.00 H new ATOM 0 HB ILE A 4 -20.673 -4.628 -4.088 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -21.404 -3.408 -6.085 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -22.047 -2.681 -4.625 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -20.723 -2.739 -2.500 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -19.172 -3.609 -2.441 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -19.284 -2.047 -3.286 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -21.299 -0.967 -6.202 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -20.314 -0.924 -4.720 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -19.661 -1.662 -6.202 1.00 0.00 H new ATOM 53 N CYS A 5 -16.741 -4.575 -4.194 1.00 0.00 N ATOM 54 CA CYS A 5 -15.777 -5.351 -3.428 1.00 0.00 C ATOM 55 C CYS A 5 -15.521 -4.692 -2.081 1.00 0.00 C ATOM 56 O CYS A 5 -14.537 -4.990 -1.399 1.00 0.00 O ATOM 57 CB CYS A 5 -14.471 -5.495 -4.205 1.00 0.00 C ATOM 58 SG CYS A 5 -14.663 -6.299 -5.812 1.00 0.00 S ATOM 0 H CYS A 5 -16.358 -3.730 -4.618 1.00 0.00 H new ATOM 0 HA CYS A 5 -16.189 -6.345 -3.257 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -14.037 -4.506 -4.353 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -13.763 -6.067 -3.605 1.00 0.00 H new ATOM 0 HG CYS A 5 -15.907 -6.234 -6.184 1.00 0.00 H new ATOM 64 N TRP A 6 -16.396 -3.766 -1.721 1.00 0.00 N ATOM 65 CA TRP A 6 -16.312 -3.094 -0.440 1.00 0.00 C ATOM 66 C TRP A 6 -17.293 -3.725 0.543 1.00 0.00 C ATOM 67 O TRP A 6 -18.484 -3.836 0.257 1.00 0.00 O ATOM 68 CB TRP A 6 -16.608 -1.598 -0.595 1.00 0.00 C ATOM 69 CG TRP A 6 -16.435 -0.828 0.679 1.00 0.00 C ATOM 70 CD1 TRP A 6 -17.366 -0.644 1.658 1.00 0.00 C ATOM 71 CD2 TRP A 6 -15.256 -0.138 1.110 1.00 0.00 C ATOM 72 NE1 TRP A 6 -16.836 0.106 2.677 1.00 0.00 N ATOM 73 CE2 TRP A 6 -15.543 0.433 2.362 1.00 0.00 C ATOM 74 CE3 TRP A 6 -13.986 0.049 0.559 1.00 0.00 C ATOM 75 CZ2 TRP A 6 -14.605 1.177 3.073 1.00 0.00 C ATOM 76 CZ3 TRP A 6 -13.059 0.789 1.264 1.00 0.00 C ATOM 77 CH2 TRP A 6 -13.371 1.343 2.508 1.00 0.00 C ATOM 0 H TRP A 6 -17.176 -3.463 -2.304 1.00 0.00 H new ATOM 0 HA TRP A 6 -15.299 -3.206 -0.054 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -15.949 -1.181 -1.357 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -17.630 -1.471 -0.953 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -18.374 -1.032 1.635 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -17.325 0.376 3.530 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -13.734 -0.378 -0.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -14.843 1.607 4.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -12.075 0.943 0.847 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -12.621 1.915 3.035 1.00 0.00 H new ATOM 88 N GLY A 7 -16.787 -4.141 1.692 1.00 0.00 N ATOM 89 CA GLY A 7 -17.631 -4.725 2.711 1.00 0.00 C ATOM 90 C GLY A 7 -16.995 -4.611 4.079 1.00 0.00 C ATOM 91 O GLY A 7 -16.303 -3.624 4.352 1.00 0.00 O ATOM 0 H GLY A 7 -15.799 -4.084 1.938 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -18.600 -4.226 2.715 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.814 -5.774 2.478 1.00 0.00 H new ATOM 95 N PRO A 8 -17.211 -5.596 4.966 1.00 0.00 N ATOM 96 CA PRO A 8 -16.558 -5.638 6.281 1.00 0.00 C ATOM 97 C PRO A 8 -15.044 -5.785 6.158 1.00 0.00 C ATOM 98 O PRO A 8 -14.294 -5.445 7.073 1.00 0.00 O ATOM 99 CB PRO A 8 -17.167 -6.874 6.955 1.00 0.00 C ATOM 100 CG PRO A 8 -18.408 -7.170 6.183 1.00 0.00 C ATOM 101 CD PRO A 8 -18.127 -6.730 4.776 1.00 0.00 C ATOM 0 HA PRO A 8 -16.716 -4.719 6.845 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -16.477 -7.717 6.929 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -17.393 -6.680 8.003 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -18.648 -8.233 6.220 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -19.263 -6.636 6.597 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -17.670 -7.525 4.187 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -19.037 -6.432 4.256 1.00 0.00 H new ATOM 109 N CYS A 9 -14.603 -6.297 5.019 1.00 0.00 N ATOM 110 CA CYS A 9 -13.184 -6.423 4.728 1.00 0.00 C ATOM 111 C CYS A 9 -12.934 -6.136 3.247 1.00 0.00 C ATOM 112 O CYS A 9 -12.872 -7.054 2.429 1.00 0.00 O ATOM 113 CB CYS A 9 -12.687 -7.824 5.096 1.00 0.00 C ATOM 114 SG CYS A 9 -10.906 -8.069 4.886 1.00 0.00 S ATOM 0 H CYS A 9 -15.214 -6.635 4.275 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.632 -5.698 5.326 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -12.949 -8.027 6.134 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -13.216 -8.555 4.485 1.00 0.00 H new ATOM 0 HG CYS A 9 -10.592 -9.284 5.226 1.00 0.00 H new ATOM 120 N PRO A 10 -12.798 -4.849 2.886 1.00 0.00 N ATOM 121 CA PRO A 10 -12.634 -4.429 1.491 1.00 0.00 C ATOM 122 C PRO A 10 -11.358 -4.986 0.871 1.00 0.00 C ATOM 123 O PRO A 10 -10.251 -4.688 1.321 1.00 0.00 O ATOM 124 CB PRO A 10 -12.567 -2.900 1.577 1.00 0.00 C ATOM 125 CG PRO A 10 -12.185 -2.603 2.984 1.00 0.00 C ATOM 126 CD PRO A 10 -12.777 -3.705 3.813 1.00 0.00 C ATOM 0 HA PRO A 10 -13.444 -4.793 0.858 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.834 -2.498 0.877 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.527 -2.449 1.327 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -11.101 -2.570 3.096 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.568 -1.631 3.296 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.173 -3.913 4.696 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -13.778 -3.452 4.163 1.00 0.00 H new ATOM 134 N THR A 11 -11.518 -5.784 -0.169 1.00 0.00 N ATOM 135 CA THR A 11 -10.391 -6.453 -0.789 1.00 0.00 C ATOM 136 C THR A 11 -9.778 -5.602 -1.891 1.00 0.00 C ATOM 137 O THR A 11 -8.557 -5.505 -2.006 1.00 0.00 O ATOM 138 CB THR A 11 -10.823 -7.811 -1.368 1.00 0.00 C ATOM 139 OG1 THR A 11 -12.010 -7.645 -2.158 1.00 0.00 O ATOM 140 CG2 THR A 11 -11.082 -8.814 -0.256 1.00 0.00 C ATOM 0 H THR A 11 -12.420 -5.984 -0.602 1.00 0.00 H new ATOM 0 HA THR A 11 -9.639 -6.611 -0.016 1.00 0.00 H new ATOM 0 HB THR A 11 -10.017 -8.192 -1.995 1.00 0.00 H new ATOM 0 HG1 THR A 11 -12.281 -8.511 -2.527 1.00 0.00 H new ATOM 0 HG21 THR A 11 -11.386 -9.767 -0.689 1.00 0.00 H new ATOM 0 HG22 THR A 11 -10.172 -8.954 0.327 1.00 0.00 H new ATOM 0 HG23 THR A 11 -11.874 -8.441 0.393 1.00 0.00 H new ATOM 148 N ALA A 12 -10.632 -4.960 -2.675 1.00 0.00 N ATOM 149 CA ALA A 12 -10.179 -4.151 -3.797 1.00 0.00 C ATOM 150 C ALA A 12 -9.402 -2.939 -3.311 1.00 0.00 C ATOM 151 O ALA A 12 -8.327 -2.636 -3.823 1.00 0.00 O ATOM 152 CB ALA A 12 -11.359 -3.714 -4.651 1.00 0.00 C ATOM 0 H ALA A 12 -11.645 -4.984 -2.554 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.514 -4.762 -4.408 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.001 -3.110 -5.485 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.875 -4.594 -5.035 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.048 -3.125 -4.046 1.00 0.00 H new ATOM 158 N PHE A 13 -9.937 -2.271 -2.298 1.00 0.00 N ATOM 159 CA PHE A 13 -9.333 -1.054 -1.771 1.00 0.00 C ATOM 160 C PHE A 13 -7.927 -1.325 -1.238 1.00 0.00 C ATOM 161 O PHE A 13 -7.027 -0.498 -1.391 1.00 0.00 O ATOM 162 CB PHE A 13 -10.215 -0.463 -0.672 1.00 0.00 C ATOM 163 CG PHE A 13 -9.767 0.890 -0.202 1.00 0.00 C ATOM 164 CD1 PHE A 13 -9.996 2.013 -0.978 1.00 0.00 C ATOM 165 CD2 PHE A 13 -9.127 1.039 1.017 1.00 0.00 C ATOM 166 CE1 PHE A 13 -9.592 3.261 -0.548 1.00 0.00 C ATOM 167 CE2 PHE A 13 -8.720 2.284 1.450 1.00 0.00 C ATOM 168 CZ PHE A 13 -8.954 3.397 0.667 1.00 0.00 C ATOM 0 H PHE A 13 -10.794 -2.554 -1.822 1.00 0.00 H new ATOM 0 HA PHE A 13 -9.251 -0.333 -2.585 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -11.238 -0.390 -1.040 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.230 -1.146 0.177 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -10.496 1.912 -1.930 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.945 0.172 1.635 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.775 4.130 -1.162 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.219 2.388 2.401 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.638 4.373 1.006 1.00 0.00 H new ATOM 178 N ARG A 14 -7.736 -2.485 -0.622 1.00 0.00 N ATOM 179 CA ARG A 14 -6.430 -2.849 -0.092 1.00 0.00 C ATOM 180 C ARG A 14 -5.534 -3.392 -1.202 1.00 0.00 C ATOM 181 O ARG A 14 -4.311 -3.303 -1.126 1.00 0.00 O ATOM 182 CB ARG A 14 -6.557 -3.879 1.036 1.00 0.00 C ATOM 183 CG ARG A 14 -5.216 -4.244 1.657 1.00 0.00 C ATOM 184 CD ARG A 14 -5.343 -5.291 2.754 1.00 0.00 C ATOM 185 NE ARG A 14 -4.031 -5.671 3.274 1.00 0.00 N ATOM 186 CZ ARG A 14 -3.833 -6.355 4.397 1.00 0.00 C ATOM 187 NH1 ARG A 14 -4.862 -6.769 5.124 1.00 0.00 N ATOM 188 NH2 ARG A 14 -2.597 -6.638 4.785 1.00 0.00 N ATOM 0 H ARG A 14 -8.464 -3.185 -0.478 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.975 -1.948 0.320 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.215 -3.484 1.810 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.029 -4.781 0.646 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.550 -4.617 0.879 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.754 -3.346 2.069 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.959 -4.901 3.564 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.852 -6.172 2.363 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.209 -5.392 2.738 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.815 -6.563 4.823 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.701 -7.293 5.984 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.803 -6.331 4.223 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.440 -7.162 5.646 1.00 0.00 H new ATOM 202 N GLN A 15 -6.147 -3.945 -2.239 1.00 0.00 N ATOM 203 CA GLN A 15 -5.395 -4.495 -3.355 1.00 0.00 C ATOM 204 C GLN A 15 -4.832 -3.370 -4.218 1.00 0.00 C ATOM 205 O GLN A 15 -3.752 -3.499 -4.800 1.00 0.00 O ATOM 206 CB GLN A 15 -6.270 -5.421 -4.199 1.00 0.00 C ATOM 207 CG GLN A 15 -5.478 -6.250 -5.191 1.00 0.00 C ATOM 208 CD GLN A 15 -6.344 -7.191 -6.005 1.00 0.00 C ATOM 209 OE1 GLN A 15 -7.567 -6.780 -6.297 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 -5.904 -8.274 -6.387 1.00 0.00 N flip ATOM 0 H GLN A 15 -7.160 -4.024 -2.330 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.568 -5.080 -2.953 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.825 -6.088 -3.539 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.005 -4.824 -4.739 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.942 -5.583 -5.866 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.728 -6.830 -4.654 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.955 -8.554 -6.140 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.488 -8.892 -6.950 1.00 0.00 H new ATOM 219 N ILE A 16 -5.574 -2.269 -4.298 1.00 0.00 N ATOM 220 CA ILE A 16 -5.102 -1.077 -4.987 1.00 0.00 C ATOM 221 C ILE A 16 -3.864 -0.534 -4.279 1.00 0.00 C ATOM 222 O ILE A 16 -2.936 -0.029 -4.914 1.00 0.00 O ATOM 223 CB ILE A 16 -6.194 0.017 -5.060 1.00 0.00 C ATOM 224 CG1 ILE A 16 -7.396 -0.479 -5.875 1.00 0.00 C ATOM 225 CG2 ILE A 16 -5.634 1.299 -5.666 1.00 0.00 C ATOM 226 CD1 ILE A 16 -8.519 0.532 -5.984 1.00 0.00 C ATOM 0 H ILE A 16 -6.506 -2.180 -3.893 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.851 -1.357 -6.010 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.528 0.235 -4.045 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.059 -0.744 -6.877 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.783 -1.390 -5.418 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.419 2.055 -5.708 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -4.812 1.663 -5.050 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -5.271 1.097 -6.674 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -9.333 0.110 -6.574 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.884 0.779 -4.987 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.150 1.435 -6.470 1.00 0.00 H new ATOM 238 N GLY A 17 -3.853 -0.657 -2.960 1.00 0.00 N ATOM 239 CA GLY A 17 -2.666 -0.329 -2.202 1.00 0.00 C ATOM 240 C GLY A 17 -1.608 -1.396 -2.376 1.00 0.00 C ATOM 241 O GLY A 17 -1.663 -2.443 -1.735 1.00 0.00 O ATOM 0 H GLY A 17 -4.645 -0.978 -2.402 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.275 0.635 -2.529 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.919 -0.229 -1.146 1.00 0.00 H new ATOM 245 N ASN A 18 -0.655 -1.144 -3.258 1.00 0.00 N ATOM 246 CA ASN A 18 0.348 -2.144 -3.593 1.00 0.00 C ATOM 247 C ASN A 18 1.474 -2.172 -2.566 1.00 0.00 C ATOM 248 O ASN A 18 1.461 -1.413 -1.592 1.00 0.00 O ATOM 249 CB ASN A 18 0.914 -1.907 -5.000 1.00 0.00 C ATOM 250 CG ASN A 18 1.518 -0.526 -5.180 1.00 0.00 C ATOM 251 OD1 ASN A 18 2.695 -0.306 -4.896 1.00 0.00 O ATOM 252 ND2 ASN A 18 0.723 0.410 -5.681 1.00 0.00 N ATOM 0 H ASN A 18 -0.554 -0.259 -3.754 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.146 -3.116 -3.578 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.675 -2.659 -5.209 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.119 -2.046 -5.732 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.082 1.351 -5.843 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.248 0.189 -5.904 1.00 0.00 H new ATOM 259 N CYS A 19 2.434 -3.063 -2.781 1.00 0.00 N ATOM 260 CA CYS A 19 3.556 -3.230 -1.871 1.00 0.00 C ATOM 261 C CYS A 19 4.396 -1.959 -1.792 1.00 0.00 C ATOM 262 O CYS A 19 4.552 -1.371 -0.720 1.00 0.00 O ATOM 263 CB CYS A 19 4.410 -4.416 -2.324 1.00 0.00 C ATOM 264 SG CYS A 19 4.749 -4.449 -4.102 1.00 0.00 S ATOM 0 H CYS A 19 2.455 -3.687 -3.588 1.00 0.00 H new ATOM 0 HA CYS A 19 3.169 -3.429 -0.872 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.357 -4.394 -1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.905 -5.341 -2.044 1.00 0.00 H new ATOM 0 HG CYS A 19 5.479 -5.487 -4.385 1.00 0.00 H new ATOM 270 N GLY A 20 4.920 -1.538 -2.930 1.00 0.00 N ATOM 271 CA GLY A 20 5.727 -0.343 -2.982 1.00 0.00 C ATOM 272 C GLY A 20 5.949 0.122 -4.402 1.00 0.00 C ATOM 273 O GLY A 20 6.108 -0.695 -5.309 1.00 0.00 O ATOM 0 H GLY A 20 4.798 -2.009 -3.827 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.241 0.449 -2.412 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.689 -0.533 -2.507 1.00 0.00 H new ATOM 277 N ARG A 21 5.946 1.429 -4.598 1.00 0.00 N ATOM 278 CA ARG A 21 6.169 2.009 -5.914 1.00 0.00 C ATOM 279 C ARG A 21 7.662 2.066 -6.213 1.00 0.00 C ATOM 280 O ARG A 21 8.086 2.080 -7.370 1.00 0.00 O ATOM 281 CB ARG A 21 5.550 3.406 -5.964 1.00 0.00 C ATOM 282 CG ARG A 21 5.775 4.156 -7.262 1.00 0.00 C ATOM 283 CD ARG A 21 5.015 5.471 -7.260 1.00 0.00 C ATOM 284 NE ARG A 21 5.269 6.244 -6.043 1.00 0.00 N ATOM 285 CZ ARG A 21 4.380 7.054 -5.469 1.00 0.00 C ATOM 286 NH1 ARG A 21 3.188 7.247 -6.025 1.00 0.00 N ATOM 287 NH2 ARG A 21 4.693 7.677 -4.339 1.00 0.00 N ATOM 0 H ARG A 21 5.791 2.114 -3.858 1.00 0.00 H new ATOM 0 HA ARG A 21 5.695 1.387 -6.673 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.477 3.319 -5.793 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.957 3.998 -5.144 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.840 4.346 -7.399 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.450 3.543 -8.103 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.304 6.059 -8.131 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.947 5.274 -7.349 1.00 0.00 H new ATOM 0 HE ARG A 21 6.186 6.157 -5.606 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.949 6.774 -6.896 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.512 7.868 -5.580 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.610 7.534 -3.915 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.017 8.298 -3.895 1.00 0.00 H new ATOM 301 N PHE A 22 8.451 2.093 -5.155 1.00 0.00 N ATOM 302 CA PHE A 22 9.896 2.079 -5.269 1.00 0.00 C ATOM 303 C PHE A 22 10.422 0.677 -4.972 1.00 0.00 C ATOM 304 O PHE A 22 9.669 -0.293 -5.062 1.00 0.00 O ATOM 305 CB PHE A 22 10.508 3.125 -4.327 1.00 0.00 C ATOM 306 CG PHE A 22 10.062 3.010 -2.897 1.00 0.00 C ATOM 307 CD1 PHE A 22 8.883 3.603 -2.481 1.00 0.00 C ATOM 308 CD2 PHE A 22 10.824 2.318 -1.969 1.00 0.00 C ATOM 309 CE1 PHE A 22 8.468 3.506 -1.169 1.00 0.00 C ATOM 310 CE2 PHE A 22 10.414 2.218 -0.656 1.00 0.00 C ATOM 311 CZ PHE A 22 9.234 2.814 -0.254 1.00 0.00 C ATOM 0 H PHE A 22 8.108 2.125 -4.195 1.00 0.00 H new ATOM 0 HA PHE A 22 10.187 2.340 -6.287 1.00 0.00 H new ATOM 0 HB2 PHE A 22 11.594 3.038 -4.364 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.255 4.119 -4.695 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.280 4.148 -3.192 1.00 0.00 H new ATOM 0 HD2 PHE A 22 11.748 1.852 -2.277 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.544 3.971 -0.858 1.00 0.00 H new ATOM 0 HE2 PHE A 22 11.015 1.674 0.058 1.00 0.00 H new ATOM 0 HZ PHE A 22 8.912 2.738 0.774 1.00 0.00 H new ATOM 321 N ARG A 23 11.702 0.559 -4.638 1.00 0.00 N ATOM 322 CA ARG A 23 12.285 -0.743 -4.336 1.00 0.00 C ATOM 323 C ARG A 23 11.607 -1.370 -3.122 1.00 0.00 C ATOM 324 O ARG A 23 11.721 -0.872 -2.001 1.00 0.00 O ATOM 325 CB ARG A 23 13.790 -0.622 -4.089 1.00 0.00 C ATOM 326 CG ARG A 23 14.570 -0.111 -5.291 1.00 0.00 C ATOM 327 CD ARG A 23 16.048 0.042 -4.966 1.00 0.00 C ATOM 328 NE ARG A 23 16.675 -1.240 -4.636 1.00 0.00 N ATOM 329 CZ ARG A 23 17.530 -1.417 -3.629 1.00 0.00 C ATOM 330 NH1 ARG A 23 17.817 -0.416 -2.805 1.00 0.00 N ATOM 331 NH2 ARG A 23 18.088 -2.605 -3.433 1.00 0.00 N ATOM 0 H ARG A 23 12.352 1.342 -4.570 1.00 0.00 H new ATOM 0 HA ARG A 23 12.125 -1.389 -5.199 1.00 0.00 H new ATOM 0 HB2 ARG A 23 13.958 0.049 -3.247 1.00 0.00 H new ATOM 0 HB3 ARG A 23 14.181 -1.598 -3.802 1.00 0.00 H new ATOM 0 HG2 ARG A 23 14.449 -0.801 -6.126 1.00 0.00 H new ATOM 0 HG3 ARG A 23 14.164 0.849 -5.609 1.00 0.00 H new ATOM 0 HD2 ARG A 23 16.562 0.488 -5.818 1.00 0.00 H new ATOM 0 HD3 ARG A 23 16.165 0.729 -4.128 1.00 0.00 H new ATOM 0 HE ARG A 23 16.443 -2.048 -5.213 1.00 0.00 H new ATOM 0 HH11 ARG A 23 17.382 0.497 -2.940 1.00 0.00 H new ATOM 0 HH12 ARG A 23 18.472 -0.560 -2.037 1.00 0.00 H new ATOM 0 HH21 ARG A 23 17.863 -3.383 -4.053 1.00 0.00 H new ATOM 0 HH22 ARG A 23 18.742 -2.740 -2.662 1.00 0.00 H new ATOM 345 N VAL A 24 10.911 -2.472 -3.357 1.00 0.00 N ATOM 346 CA VAL A 24 10.145 -3.143 -2.312 1.00 0.00 C ATOM 347 C VAL A 24 11.069 -3.771 -1.268 1.00 0.00 C ATOM 348 O VAL A 24 10.689 -3.940 -0.109 1.00 0.00 O ATOM 349 CB VAL A 24 9.212 -4.220 -2.909 1.00 0.00 C ATOM 350 CG1 VAL A 24 8.354 -4.863 -1.828 1.00 0.00 C ATOM 351 CG2 VAL A 24 8.334 -3.618 -3.996 1.00 0.00 C ATOM 0 H VAL A 24 10.860 -2.925 -4.269 1.00 0.00 H new ATOM 0 HA VAL A 24 9.532 -2.387 -1.822 1.00 0.00 H new ATOM 0 HB VAL A 24 9.834 -4.998 -3.352 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.707 -5.617 -2.277 1.00 0.00 H new ATOM 0 HG12 VAL A 24 8.998 -5.333 -1.084 1.00 0.00 H new ATOM 0 HG13 VAL A 24 7.742 -4.100 -1.347 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.683 -4.390 -4.406 1.00 0.00 H new ATOM 0 HG22 VAL A 24 7.727 -2.818 -3.572 1.00 0.00 H new ATOM 0 HG23 VAL A 24 8.963 -3.214 -4.790 1.00 0.00 H new ATOM 361 N ARG A 25 12.294 -4.097 -1.676 1.00 0.00 N ATOM 362 CA ARG A 25 13.296 -4.614 -0.752 1.00 0.00 C ATOM 363 C ARG A 25 13.571 -3.596 0.352 1.00 0.00 C ATOM 364 O ARG A 25 13.824 -3.960 1.500 1.00 0.00 O ATOM 365 CB ARG A 25 14.598 -4.949 -1.493 1.00 0.00 C ATOM 366 CG ARG A 25 15.717 -5.430 -0.581 1.00 0.00 C ATOM 367 CD ARG A 25 16.989 -5.717 -1.360 1.00 0.00 C ATOM 368 NE ARG A 25 18.110 -6.066 -0.482 1.00 0.00 N ATOM 369 CZ ARG A 25 19.391 -5.926 -0.823 1.00 0.00 C ATOM 370 NH1 ARG A 25 19.717 -5.499 -2.035 1.00 0.00 N ATOM 371 NH2 ARG A 25 20.349 -6.224 0.045 1.00 0.00 N ATOM 0 H ARG A 25 12.615 -4.012 -2.641 1.00 0.00 H new ATOM 0 HA ARG A 25 12.908 -5.529 -0.304 1.00 0.00 H new ATOM 0 HB2 ARG A 25 14.394 -5.718 -2.238 1.00 0.00 H new ATOM 0 HB3 ARG A 25 14.936 -4.064 -2.032 1.00 0.00 H new ATOM 0 HG2 ARG A 25 15.918 -4.675 0.179 1.00 0.00 H new ATOM 0 HG3 ARG A 25 15.399 -6.332 -0.058 1.00 0.00 H new ATOM 0 HD2 ARG A 25 16.809 -6.534 -2.058 1.00 0.00 H new ATOM 0 HD3 ARG A 25 17.254 -4.843 -1.954 1.00 0.00 H new ATOM 0 HE ARG A 25 17.897 -6.438 0.444 1.00 0.00 H new ATOM 0 HH11 ARG A 25 18.986 -5.276 -2.711 1.00 0.00 H new ATOM 0 HH12 ARG A 25 20.699 -5.393 -2.292 1.00 0.00 H new ATOM 0 HH21 ARG A 25 20.106 -6.561 0.976 1.00 0.00 H new ATOM 0 HH22 ARG A 25 21.328 -6.116 -0.219 1.00 0.00 H new ATOM 385 N CYS A 26 13.476 -2.317 0.000 1.00 0.00 N ATOM 386 CA CYS A 26 13.738 -1.235 0.941 1.00 0.00 C ATOM 387 C CYS A 26 12.625 -1.153 1.987 1.00 0.00 C ATOM 388 O CYS A 26 12.811 -0.594 3.067 1.00 0.00 O ATOM 389 CB CYS A 26 13.868 0.100 0.195 1.00 0.00 C ATOM 390 SG CYS A 26 14.346 1.497 1.240 1.00 0.00 S ATOM 0 H CYS A 26 13.218 -2.004 -0.936 1.00 0.00 H new ATOM 0 HA CYS A 26 14.678 -1.442 1.453 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.605 -0.012 -0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 26 12.916 0.329 -0.283 1.00 0.00 H new ATOM 0 HG CYS A 26 13.940 1.287 2.457 1.00 0.00 H new ATOM 396 N CYS A 27 11.471 -1.719 1.663 1.00 0.00 N ATOM 397 CA CYS A 27 10.353 -1.761 2.596 1.00 0.00 C ATOM 398 C CYS A 27 10.474 -2.969 3.513 1.00 0.00 C ATOM 399 O CYS A 27 9.813 -3.046 4.547 1.00 0.00 O ATOM 400 CB CYS A 27 9.026 -1.821 1.834 1.00 0.00 C ATOM 401 SG CYS A 27 8.806 -0.488 0.637 1.00 0.00 S ATOM 0 H CYS A 27 11.284 -2.156 0.760 1.00 0.00 H new ATOM 0 HA CYS A 27 10.375 -0.854 3.200 1.00 0.00 H new ATOM 0 HB2 CYS A 27 8.960 -2.777 1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.205 -1.791 2.551 1.00 0.00 H new ATOM 0 HG CYS A 27 9.876 0.249 0.607 1.00 0.00 H new ATOM 407 N ARG A 28 11.335 -3.902 3.137 1.00 0.00 N ATOM 408 CA ARG A 28 11.478 -5.146 3.873 1.00 0.00 C ATOM 409 C ARG A 28 12.691 -5.113 4.792 1.00 0.00 C ATOM 410 O ARG A 28 12.595 -5.452 5.969 1.00 0.00 O ATOM 411 CB ARG A 28 11.585 -6.322 2.904 1.00 0.00 C ATOM 412 CG ARG A 28 10.299 -6.610 2.144 1.00 0.00 C ATOM 413 CD ARG A 28 10.514 -7.676 1.083 1.00 0.00 C ATOM 414 NE ARG A 28 11.091 -8.898 1.644 1.00 0.00 N ATOM 415 CZ ARG A 28 11.839 -9.752 0.949 1.00 0.00 C ATOM 416 NH1 ARG A 28 12.081 -9.536 -0.335 1.00 0.00 N ATOM 417 NH2 ARG A 28 12.343 -10.825 1.539 1.00 0.00 N ATOM 0 H ARG A 28 11.946 -3.820 2.324 1.00 0.00 H new ATOM 0 HA ARG A 28 10.591 -5.271 4.493 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.382 -6.120 2.188 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.875 -7.214 3.460 1.00 0.00 H new ATOM 0 HG2 ARG A 28 9.527 -6.937 2.841 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.938 -5.695 1.675 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.562 -7.910 0.606 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.173 -7.287 0.306 1.00 0.00 H new ATOM 0 HE ARG A 28 10.909 -9.108 2.626 1.00 0.00 H new ATOM 0 HH11 ARG A 28 11.694 -8.712 -0.795 1.00 0.00 H new ATOM 0 HH12 ARG A 28 12.655 -10.193 -0.863 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.158 -10.998 2.527 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.916 -11.479 1.005 1.00 0.00 H new ATOM 431 N ILE A 29 13.834 -4.714 4.255 1.00 0.00 N ATOM 432 CA ILE A 29 15.062 -4.698 5.034 1.00 0.00 C ATOM 433 C ILE A 29 15.305 -3.319 5.633 1.00 0.00 C ATOM 434 O ILE A 29 14.766 -2.319 5.154 1.00 0.00 O ATOM 435 CB ILE A 29 16.293 -5.107 4.192 1.00 0.00 C ATOM 436 CG1 ILE A 29 16.617 -4.035 3.145 1.00 0.00 C ATOM 437 CG2 ILE A 29 16.046 -6.454 3.521 1.00 0.00 C ATOM 438 CD1 ILE A 29 17.929 -4.269 2.429 1.00 0.00 C ATOM 0 H ILE A 29 13.937 -4.399 3.290 1.00 0.00 H new ATOM 0 HA ILE A 29 14.933 -5.430 5.832 1.00 0.00 H new ATOM 0 HB ILE A 29 17.152 -5.199 4.857 1.00 0.00 H new ATOM 0 HG12 ILE A 29 15.812 -4.001 2.411 1.00 0.00 H new ATOM 0 HG13 ILE A 29 16.646 -3.060 3.632 1.00 0.00 H new ATOM 0 HG21 ILE A 29 16.919 -6.732 2.931 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.866 -7.213 4.283 1.00 0.00 H new ATOM 0 HG23 ILE A 29 15.176 -6.382 2.869 1.00 0.00 H new ATOM 0 HD11 ILE A 29 18.094 -3.473 1.703 1.00 0.00 H new ATOM 0 HD12 ILE A 29 18.743 -4.274 3.154 1.00 0.00 H new ATOM 0 HD13 ILE A 29 17.896 -5.229 1.914 1.00 0.00 H new ATOM 450 N ARG A 30 16.114 -3.276 6.679 1.00 0.00 N ATOM 451 CA ARG A 30 16.457 -2.025 7.332 1.00 0.00 C ATOM 452 C ARG A 30 17.882 -2.092 7.878 1.00 0.00 C ATOM 453 O ARG A 30 18.071 -2.535 9.028 1.00 0.00 O ATOM 454 CB ARG A 30 15.451 -1.703 8.448 1.00 0.00 C ATOM 455 CG ARG A 30 15.185 -2.861 9.395 1.00 0.00 C ATOM 456 CD ARG A 30 14.219 -2.469 10.500 1.00 0.00 C ATOM 457 NE ARG A 30 13.968 -3.572 11.428 1.00 0.00 N ATOM 458 CZ ARG A 30 12.896 -3.658 12.211 1.00 0.00 C ATOM 459 NH1 ARG A 30 11.958 -2.719 12.171 1.00 0.00 N ATOM 460 NH2 ARG A 30 12.758 -4.687 13.036 1.00 0.00 N ATOM 461 OXT ARG A 30 18.816 -1.720 7.140 1.00 0.00 O ATOM 0 H ARG A 30 16.548 -4.100 7.096 1.00 0.00 H new ATOM 0 HA ARG A 30 16.408 -1.220 6.599 1.00 0.00 H new ATOM 0 HB2 ARG A 30 15.822 -0.855 9.023 1.00 0.00 H new ATOM 0 HB3 ARG A 30 14.509 -1.394 7.995 1.00 0.00 H new ATOM 0 HG2 ARG A 30 14.777 -3.703 8.836 1.00 0.00 H new ATOM 0 HG3 ARG A 30 16.125 -3.196 9.834 1.00 0.00 H new ATOM 0 HD2 ARG A 30 14.623 -1.618 11.049 1.00 0.00 H new ATOM 0 HD3 ARG A 30 13.276 -2.145 10.059 1.00 0.00 H new ATOM 0 HE ARG A 30 14.658 -4.322 11.478 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.057 -1.926 11.537 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.138 -2.791 12.774 1.00 0.00 H new ATOM 0 HH21 ARG A 30 13.474 -5.413 13.070 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.936 -4.753 13.636 1.00 0.00 H new TER 475 ARG A 30