USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=7 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 Set 1.1: A 15 GLN : amide:sc= -0.466 K(o=-0.3,f=-2.6) USER MOD Set 1.2: A 27 CYS SG : rot -95:sc= 0.169 USER MOD Single : A 1 ASN : amide:sc= 0.215 K(o=0.22,f=-5.8!) USER MOD Single : A 1 ASN N :NH3+ -161:sc= 0.534 (180deg=0.21) USER MOD Single : A 5 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 CYS SG : rot -3:sc= -0.0548 USER MOD Single : A 11 THR OG1 : rot -44:sc= 0.495 USER MOD Single : A 18 ASN : amide:sc= 0.337 K(o=0.34,f=-0.78) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -26.620 -6.545 6.449 1.00 0.00 N ATOM 2 CA ASN A 1 -25.613 -6.351 7.519 1.00 0.00 C ATOM 3 C ASN A 1 -25.373 -4.868 7.794 1.00 0.00 C ATOM 4 O ASN A 1 -25.030 -4.491 8.914 1.00 0.00 O ATOM 5 CB ASN A 1 -24.287 -7.029 7.145 1.00 0.00 C ATOM 6 CG ASN A 1 -23.637 -6.425 5.911 1.00 0.00 C ATOM 7 OD1 ASN A 1 -24.320 -5.944 5.007 1.00 0.00 O ATOM 8 ND2 ASN A 1 -22.313 -6.443 5.864 1.00 0.00 N ATOM 0 H1 ASN A 1 -26.998 -7.512 6.500 1.00 0.00 H new ATOM 0 H2 ASN A 1 -27.395 -5.863 6.574 1.00 0.00 H new ATOM 0 H3 ASN A 1 -26.174 -6.396 5.521 1.00 0.00 H new ATOM 0 HA ASN A 1 -26.007 -6.811 8.425 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -23.597 -6.954 7.986 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -24.464 -8.091 6.972 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -21.826 -6.049 5.059 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -21.781 -6.851 6.633 1.00 0.00 H new ATOM 17 N GLY A 2 -25.550 -4.024 6.781 1.00 0.00 N ATOM 18 CA GLY A 2 -25.352 -2.601 6.970 1.00 0.00 C ATOM 19 C GLY A 2 -25.309 -1.844 5.659 1.00 0.00 C ATOM 20 O GLY A 2 -25.434 -2.441 4.589 1.00 0.00 O ATOM 0 H GLY A 2 -25.825 -4.300 5.838 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -26.157 -2.204 7.589 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -24.421 -2.436 7.512 1.00 0.00 H new ATOM 24 N ALA A 3 -25.117 -0.534 5.739 1.00 0.00 N ATOM 25 CA ALA A 3 -25.088 0.318 4.555 1.00 0.00 C ATOM 26 C ALA A 3 -23.656 0.639 4.154 1.00 0.00 C ATOM 27 O ALA A 3 -23.375 1.690 3.574 1.00 0.00 O ATOM 28 CB ALA A 3 -25.866 1.600 4.810 1.00 0.00 C ATOM 0 H ALA A 3 -24.978 -0.034 6.617 1.00 0.00 H new ATOM 0 HA ALA A 3 -25.559 -0.222 3.733 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -25.837 2.227 3.919 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -26.901 1.356 5.048 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -25.418 2.137 5.646 1.00 0.00 H new ATOM 34 N ILE A 4 -22.757 -0.274 4.474 1.00 0.00 N ATOM 35 CA ILE A 4 -21.347 -0.110 4.165 1.00 0.00 C ATOM 36 C ILE A 4 -21.024 -0.646 2.769 1.00 0.00 C ATOM 37 O ILE A 4 -20.856 -1.849 2.570 1.00 0.00 O ATOM 38 CB ILE A 4 -20.455 -0.801 5.227 1.00 0.00 C ATOM 39 CG1 ILE A 4 -20.949 -2.228 5.517 1.00 0.00 C ATOM 40 CG2 ILE A 4 -20.422 0.030 6.504 1.00 0.00 C ATOM 41 CD1 ILE A 4 -20.162 -2.946 6.596 1.00 0.00 C ATOM 0 H ILE A 4 -22.981 -1.146 4.953 1.00 0.00 H new ATOM 0 HA ILE A 4 -21.131 0.958 4.182 1.00 0.00 H new ATOM 0 HB ILE A 4 -19.442 -0.874 4.832 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -21.997 -2.185 5.814 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -20.901 -2.812 4.598 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -19.792 -0.465 7.244 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -20.017 1.018 6.285 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -21.433 0.132 6.898 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -20.572 -3.945 6.741 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -19.117 -3.023 6.294 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -20.230 -2.387 7.529 1.00 0.00 H new ATOM 53 N CYS A 5 -20.938 0.258 1.801 1.00 0.00 N ATOM 54 CA CYS A 5 -20.704 -0.125 0.412 1.00 0.00 C ATOM 55 C CYS A 5 -19.261 -0.563 0.182 1.00 0.00 C ATOM 56 O CYS A 5 -18.968 -1.278 -0.778 1.00 0.00 O ATOM 57 CB CYS A 5 -21.063 1.026 -0.527 1.00 0.00 C ATOM 58 SG CYS A 5 -22.826 1.416 -0.553 1.00 0.00 S ATOM 0 H CYS A 5 -21.027 1.263 1.951 1.00 0.00 H new ATOM 0 HA CYS A 5 -21.348 -0.977 0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -20.507 1.915 -0.228 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -20.740 0.774 -1.537 1.00 0.00 H new ATOM 0 HG CYS A 5 -23.040 2.403 -1.372 1.00 0.00 H new ATOM 64 N TRP A 6 -18.361 -0.144 1.060 1.00 0.00 N ATOM 65 CA TRP A 6 -16.978 -0.585 0.973 1.00 0.00 C ATOM 66 C TRP A 6 -16.842 -1.974 1.585 1.00 0.00 C ATOM 67 O TRP A 6 -15.935 -2.734 1.246 1.00 0.00 O ATOM 68 CB TRP A 6 -16.029 0.403 1.661 1.00 0.00 C ATOM 69 CG TRP A 6 -16.090 1.793 1.099 1.00 0.00 C ATOM 70 CD1 TRP A 6 -16.576 2.907 1.719 1.00 0.00 C ATOM 71 CD2 TRP A 6 -15.651 2.217 -0.199 1.00 0.00 C ATOM 72 NE1 TRP A 6 -16.466 3.996 0.891 1.00 0.00 N ATOM 73 CE2 TRP A 6 -15.904 3.598 -0.293 1.00 0.00 C ATOM 74 CE3 TRP A 6 -15.072 1.565 -1.291 1.00 0.00 C ATOM 75 CZ2 TRP A 6 -15.595 4.335 -1.432 1.00 0.00 C ATOM 76 CZ3 TRP A 6 -14.766 2.300 -2.420 1.00 0.00 C ATOM 77 CH2 TRP A 6 -15.028 3.671 -2.483 1.00 0.00 C ATOM 0 H TRP A 6 -18.560 0.493 1.831 1.00 0.00 H new ATOM 0 HA TRP A 6 -16.697 -0.627 -0.079 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -16.267 0.440 2.724 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -15.008 0.031 1.576 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -16.988 2.929 2.717 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -16.756 4.947 1.120 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -14.867 0.505 -1.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -15.796 5.395 -1.484 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -14.316 1.806 -3.269 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -14.777 4.217 -3.381 1.00 0.00 H new ATOM 88 N GLY A 7 -17.774 -2.308 2.472 1.00 0.00 N ATOM 89 CA GLY A 7 -17.791 -3.623 3.080 1.00 0.00 C ATOM 90 C GLY A 7 -17.069 -3.659 4.413 1.00 0.00 C ATOM 91 O GLY A 7 -16.352 -2.717 4.760 1.00 0.00 O ATOM 0 H GLY A 7 -18.521 -1.686 2.781 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -18.824 -3.940 3.222 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.328 -4.339 2.401 1.00 0.00 H new ATOM 95 N PRO A 8 -17.257 -4.732 5.198 1.00 0.00 N ATOM 96 CA PRO A 8 -16.553 -4.917 6.469 1.00 0.00 C ATOM 97 C PRO A 8 -15.053 -5.103 6.257 1.00 0.00 C ATOM 98 O PRO A 8 -14.233 -4.537 6.983 1.00 0.00 O ATOM 99 CB PRO A 8 -17.177 -6.190 7.062 1.00 0.00 C ATOM 100 CG PRO A 8 -18.434 -6.409 6.291 1.00 0.00 C ATOM 101 CD PRO A 8 -18.184 -5.840 4.924 1.00 0.00 C ATOM 0 HA PRO A 8 -16.654 -4.050 7.122 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -16.503 -7.041 6.964 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -17.384 -6.068 8.125 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -18.677 -7.470 6.234 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -19.278 -5.914 6.772 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -17.745 -6.578 4.253 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -19.105 -5.491 4.456 1.00 0.00 H new ATOM 109 N CYS A 9 -14.701 -5.900 5.260 1.00 0.00 N ATOM 110 CA CYS A 9 -13.307 -6.134 4.919 1.00 0.00 C ATOM 111 C CYS A 9 -13.131 -6.172 3.402 1.00 0.00 C ATOM 112 O CYS A 9 -13.234 -7.231 2.780 1.00 0.00 O ATOM 113 CB CYS A 9 -12.820 -7.438 5.549 1.00 0.00 C ATOM 114 SG CYS A 9 -12.945 -7.470 7.353 1.00 0.00 S ATOM 0 H CYS A 9 -15.367 -6.399 4.670 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.707 -5.314 5.315 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -13.398 -8.266 5.140 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -11.781 -7.603 5.263 1.00 0.00 H new ATOM 0 HG CYS A 9 -13.375 -6.319 7.779 1.00 0.00 H new ATOM 120 N PRO A 10 -12.872 -5.004 2.793 1.00 0.00 N ATOM 121 CA PRO A 10 -12.707 -4.877 1.340 1.00 0.00 C ATOM 122 C PRO A 10 -11.538 -5.704 0.809 1.00 0.00 C ATOM 123 O PRO A 10 -10.509 -5.842 1.468 1.00 0.00 O ATOM 124 CB PRO A 10 -12.435 -3.382 1.131 1.00 0.00 C ATOM 125 CG PRO A 10 -12.928 -2.719 2.370 1.00 0.00 C ATOM 126 CD PRO A 10 -12.717 -3.711 3.475 1.00 0.00 C ATOM 0 HA PRO A 10 -13.584 -5.243 0.806 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.372 -3.192 0.979 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -12.955 -3.006 0.250 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -12.382 -1.796 2.564 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -13.981 -2.453 2.279 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.730 -3.609 3.926 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -13.448 -3.586 4.274 1.00 0.00 H new ATOM 134 N THR A 11 -11.704 -6.253 -0.384 1.00 0.00 N ATOM 135 CA THR A 11 -10.657 -7.043 -1.015 1.00 0.00 C ATOM 136 C THR A 11 -10.085 -6.285 -2.215 1.00 0.00 C ATOM 137 O THR A 11 -9.235 -6.791 -2.952 1.00 0.00 O ATOM 138 CB THR A 11 -11.182 -8.432 -1.454 1.00 0.00 C ATOM 139 OG1 THR A 11 -10.102 -9.258 -1.913 1.00 0.00 O ATOM 140 CG2 THR A 11 -12.227 -8.306 -2.555 1.00 0.00 C ATOM 0 H THR A 11 -12.557 -6.166 -0.937 1.00 0.00 H new ATOM 0 HA THR A 11 -9.866 -7.206 -0.283 1.00 0.00 H new ATOM 0 HB THR A 11 -11.647 -8.895 -0.584 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.510 -8.732 -2.490 1.00 0.00 H new ATOM 0 HG21 THR A 11 -12.576 -9.298 -2.841 1.00 0.00 H new ATOM 0 HG22 THR A 11 -13.069 -7.716 -2.192 1.00 0.00 H new ATOM 0 HG23 THR A 11 -11.785 -7.813 -3.421 1.00 0.00 H new ATOM 148 N ALA A 12 -10.544 -5.050 -2.386 1.00 0.00 N ATOM 149 CA ALA A 12 -10.110 -4.208 -3.494 1.00 0.00 C ATOM 150 C ALA A 12 -8.774 -3.532 -3.206 1.00 0.00 C ATOM 151 O ALA A 12 -8.355 -2.635 -3.937 1.00 0.00 O ATOM 152 CB ALA A 12 -11.165 -3.161 -3.801 1.00 0.00 C ATOM 0 H ALA A 12 -11.222 -4.607 -1.766 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.974 -4.854 -4.362 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.829 -2.538 -4.630 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.099 -3.654 -4.072 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -11.326 -2.538 -2.921 1.00 0.00 H new ATOM 158 N PHE A 13 -8.098 -3.964 -2.150 1.00 0.00 N ATOM 159 CA PHE A 13 -6.814 -3.382 -1.787 1.00 0.00 C ATOM 160 C PHE A 13 -5.724 -3.832 -2.751 1.00 0.00 C ATOM 161 O PHE A 13 -4.748 -3.116 -2.973 1.00 0.00 O ATOM 162 CB PHE A 13 -6.440 -3.731 -0.347 1.00 0.00 C ATOM 163 CG PHE A 13 -7.274 -3.017 0.678 1.00 0.00 C ATOM 164 CD1 PHE A 13 -7.141 -1.652 0.865 1.00 0.00 C ATOM 165 CD2 PHE A 13 -8.187 -3.709 1.456 1.00 0.00 C ATOM 166 CE1 PHE A 13 -7.901 -0.990 1.807 1.00 0.00 C ATOM 167 CE2 PHE A 13 -8.950 -3.051 2.399 1.00 0.00 C ATOM 168 CZ PHE A 13 -8.808 -1.691 2.575 1.00 0.00 C ATOM 0 H PHE A 13 -8.416 -4.711 -1.533 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.906 -2.298 -1.857 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.544 -4.806 -0.203 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.390 -3.488 -0.183 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.433 -1.098 0.266 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.303 -4.775 1.323 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.786 0.075 1.943 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.659 -3.602 3.000 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.405 -1.175 3.312 1.00 0.00 H new ATOM 178 N ARG A 14 -5.900 -5.010 -3.337 1.00 0.00 N ATOM 179 CA ARG A 14 -4.975 -5.503 -4.354 1.00 0.00 C ATOM 180 C ARG A 14 -5.092 -4.643 -5.611 1.00 0.00 C ATOM 181 O ARG A 14 -4.126 -4.460 -6.351 1.00 0.00 O ATOM 182 CB ARG A 14 -5.273 -6.971 -4.681 1.00 0.00 C ATOM 183 CG ARG A 14 -4.212 -7.642 -5.538 1.00 0.00 C ATOM 184 CD ARG A 14 -2.867 -7.690 -4.825 1.00 0.00 C ATOM 185 NE ARG A 14 -1.861 -8.423 -5.592 1.00 0.00 N ATOM 186 CZ ARG A 14 -0.632 -8.677 -5.142 1.00 0.00 C ATOM 187 NH1 ARG A 14 -0.259 -8.247 -3.941 1.00 0.00 N ATOM 188 NH2 ARG A 14 0.221 -9.359 -5.893 1.00 0.00 N ATOM 0 H ARG A 14 -6.673 -5.642 -3.127 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.956 -5.439 -3.971 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.377 -7.526 -3.749 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.232 -7.030 -5.196 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.530 -8.655 -5.786 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.107 -7.102 -6.479 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.516 -6.674 -4.647 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -2.991 -8.160 -3.850 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.113 -8.758 -6.522 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.914 -7.722 -3.361 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.682 -8.443 -3.599 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.063 -9.690 -6.815 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.161 -9.553 -5.549 1.00 0.00 H new ATOM 202 N GLN A 15 -6.284 -4.091 -5.813 1.00 0.00 N ATOM 203 CA GLN A 15 -6.557 -3.195 -6.928 1.00 0.00 C ATOM 204 C GLN A 15 -5.877 -1.845 -6.698 1.00 0.00 C ATOM 205 O GLN A 15 -5.723 -1.040 -7.617 1.00 0.00 O ATOM 206 CB GLN A 15 -8.072 -3.008 -7.081 1.00 0.00 C ATOM 207 CG GLN A 15 -8.482 -2.219 -8.313 1.00 0.00 C ATOM 208 CD GLN A 15 -9.977 -1.973 -8.391 1.00 0.00 C ATOM 209 OE1 GLN A 15 -10.545 -1.877 -9.479 1.00 0.00 O ATOM 210 NE2 GLN A 15 -10.626 -1.854 -7.241 1.00 0.00 N ATOM 0 H GLN A 15 -7.088 -4.253 -5.207 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.158 -3.632 -7.844 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.546 -3.989 -7.118 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.455 -2.502 -6.195 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.962 -1.261 -8.314 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.161 -2.757 -9.205 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -10.121 -1.940 -6.359 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -11.630 -1.677 -7.238 1.00 0.00 H new ATOM 219 N ILE A 16 -5.477 -1.608 -5.458 1.00 0.00 N ATOM 220 CA ILE A 16 -4.775 -0.388 -5.092 1.00 0.00 C ATOM 221 C ILE A 16 -3.268 -0.633 -5.077 1.00 0.00 C ATOM 222 O ILE A 16 -2.479 0.217 -5.499 1.00 0.00 O ATOM 223 CB ILE A 16 -5.221 0.113 -3.700 1.00 0.00 C ATOM 224 CG1 ILE A 16 -6.746 0.274 -3.653 1.00 0.00 C ATOM 225 CG2 ILE A 16 -4.532 1.431 -3.361 1.00 0.00 C ATOM 226 CD1 ILE A 16 -7.273 0.657 -2.286 1.00 0.00 C ATOM 0 H ILE A 16 -5.629 -2.252 -4.682 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.018 0.372 -5.834 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.930 -0.628 -2.955 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.045 1.034 -4.375 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.212 -0.661 -3.964 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.858 1.769 -2.377 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.452 1.286 -3.356 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.794 2.181 -4.108 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.358 0.753 -2.328 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -7.005 -0.114 -1.564 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.836 1.608 -1.981 1.00 0.00 H new ATOM 238 N GLY A 17 -2.881 -1.814 -4.607 1.00 0.00 N ATOM 239 CA GLY A 17 -1.478 -2.152 -4.478 1.00 0.00 C ATOM 240 C GLY A 17 -0.845 -2.579 -5.787 1.00 0.00 C ATOM 241 O GLY A 17 -0.561 -3.759 -5.991 1.00 0.00 O ATOM 0 H GLY A 17 -3.523 -2.549 -4.311 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.938 -1.291 -4.084 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.370 -2.956 -3.750 1.00 0.00 H new ATOM 245 N ASN A 18 -0.642 -1.617 -6.673 1.00 0.00 N ATOM 246 CA ASN A 18 0.028 -1.851 -7.945 1.00 0.00 C ATOM 247 C ASN A 18 0.416 -0.515 -8.559 1.00 0.00 C ATOM 248 O ASN A 18 -0.023 0.534 -8.089 1.00 0.00 O ATOM 249 CB ASN A 18 -0.867 -2.638 -8.912 1.00 0.00 C ATOM 250 CG ASN A 18 -2.135 -1.895 -9.287 1.00 0.00 C ATOM 251 OD1 ASN A 18 -2.164 -1.140 -10.263 1.00 0.00 O ATOM 252 ND2 ASN A 18 -3.194 -2.111 -8.524 1.00 0.00 N ATOM 0 H ASN A 18 -0.937 -0.651 -6.532 1.00 0.00 H new ATOM 0 HA ASN A 18 0.922 -2.448 -7.763 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.304 -2.863 -9.818 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.133 -3.592 -8.457 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.077 -1.646 -8.734 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.127 -2.743 -7.726 1.00 0.00 H new ATOM 259 N CYS A 19 1.228 -0.553 -9.602 1.00 0.00 N ATOM 260 CA CYS A 19 1.728 0.662 -10.224 1.00 0.00 C ATOM 261 C CYS A 19 1.249 0.768 -11.669 1.00 0.00 C ATOM 262 O CYS A 19 2.047 0.755 -12.610 1.00 0.00 O ATOM 263 CB CYS A 19 3.256 0.685 -10.166 1.00 0.00 C ATOM 264 SG CYS A 19 3.928 0.508 -8.496 1.00 0.00 S ATOM 0 H CYS A 19 1.556 -1.415 -10.037 1.00 0.00 H new ATOM 0 HA CYS A 19 1.339 1.519 -9.675 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.646 -0.118 -10.791 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.612 1.623 -10.593 1.00 0.00 H new ATOM 0 HG CYS A 19 5.227 0.536 -8.546 1.00 0.00 H new ATOM 270 N GLY A 20 -0.063 0.871 -11.836 1.00 0.00 N ATOM 271 CA GLY A 20 -0.637 0.990 -13.162 1.00 0.00 C ATOM 272 C GLY A 20 -0.455 -0.268 -13.984 1.00 0.00 C ATOM 273 O GLY A 20 -0.002 -0.213 -15.130 1.00 0.00 O ATOM 0 H GLY A 20 -0.742 0.874 -11.075 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.700 1.214 -13.076 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.175 1.830 -13.681 1.00 0.00 H new ATOM 277 N ARG A 21 -0.797 -1.404 -13.396 1.00 0.00 N ATOM 278 CA ARG A 21 -0.676 -2.684 -14.082 1.00 0.00 C ATOM 279 C ARG A 21 -1.851 -2.897 -15.029 1.00 0.00 C ATOM 280 O ARG A 21 -1.733 -3.584 -16.040 1.00 0.00 O ATOM 281 CB ARG A 21 -0.596 -3.827 -13.068 1.00 0.00 C ATOM 282 CG ARG A 21 -0.540 -5.209 -13.700 1.00 0.00 C ATOM 283 CD ARG A 21 -0.293 -6.285 -12.657 1.00 0.00 C ATOM 284 NE ARG A 21 -1.292 -6.260 -11.589 1.00 0.00 N ATOM 285 CZ ARG A 21 -0.996 -6.372 -10.295 1.00 0.00 C ATOM 286 NH1 ARG A 21 0.265 -6.528 -9.910 1.00 0.00 N ATOM 287 NH2 ARG A 21 -1.959 -6.330 -9.384 1.00 0.00 N ATOM 0 H ARG A 21 -1.161 -1.467 -12.445 1.00 0.00 H new ATOM 0 HA ARG A 21 0.243 -2.674 -14.669 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.288 -3.687 -12.446 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.462 -3.775 -12.408 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.477 -5.412 -14.219 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.252 -5.237 -14.448 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.302 -7.263 -13.138 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.699 -6.150 -12.227 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.272 -6.150 -11.850 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.010 -6.562 -10.606 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.489 -6.613 -8.919 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.930 -6.212 -9.673 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.729 -6.416 -8.394 1.00 0.00 H new ATOM 301 N PHE A 22 -2.978 -2.293 -14.696 1.00 0.00 N ATOM 302 CA PHE A 22 -4.182 -2.421 -15.497 1.00 0.00 C ATOM 303 C PHE A 22 -4.809 -1.052 -15.717 1.00 0.00 C ATOM 304 O PHE A 22 -4.334 -0.055 -15.171 1.00 0.00 O ATOM 305 CB PHE A 22 -5.179 -3.368 -14.818 1.00 0.00 C ATOM 306 CG PHE A 22 -5.515 -2.983 -13.407 1.00 0.00 C ATOM 307 CD1 PHE A 22 -4.754 -3.450 -12.350 1.00 0.00 C ATOM 308 CD2 PHE A 22 -6.589 -2.154 -13.139 1.00 0.00 C ATOM 309 CE1 PHE A 22 -5.057 -3.096 -11.053 1.00 0.00 C ATOM 310 CE2 PHE A 22 -6.897 -1.797 -11.844 1.00 0.00 C ATOM 311 CZ PHE A 22 -6.129 -2.268 -10.799 1.00 0.00 C ATOM 0 H PHE A 22 -3.084 -1.705 -13.870 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.917 -2.843 -16.466 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.097 -3.396 -15.405 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.767 -4.377 -14.821 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.913 -4.099 -12.544 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.193 -1.782 -13.953 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.455 -3.467 -10.237 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.739 -1.149 -11.647 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.368 -1.988 -9.784 1.00 0.00 H new ATOM 321 N ARG A 23 -5.856 -1.005 -16.527 1.00 0.00 N ATOM 322 CA ARG A 23 -6.545 0.244 -16.818 1.00 0.00 C ATOM 323 C ARG A 23 -7.164 0.843 -15.554 1.00 0.00 C ATOM 324 O ARG A 23 -8.079 0.277 -14.953 1.00 0.00 O ATOM 325 CB ARG A 23 -7.607 0.060 -17.926 1.00 0.00 C ATOM 326 CG ARG A 23 -8.790 -0.846 -17.574 1.00 0.00 C ATOM 327 CD ARG A 23 -8.387 -2.305 -17.391 1.00 0.00 C ATOM 328 NE ARG A 23 -7.687 -2.841 -18.561 1.00 0.00 N ATOM 329 CZ ARG A 23 -7.138 -4.054 -18.611 1.00 0.00 C ATOM 330 NH1 ARG A 23 -7.229 -4.877 -17.572 1.00 0.00 N ATOM 331 NH2 ARG A 23 -6.513 -4.447 -19.712 1.00 0.00 N ATOM 0 H ARG A 23 -6.249 -1.821 -16.996 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.801 0.948 -17.190 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.994 1.042 -18.198 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.115 -0.345 -18.811 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.257 -0.486 -16.657 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.540 -0.778 -18.362 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.746 -2.395 -16.514 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.277 -2.904 -17.197 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.615 -2.249 -19.389 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.722 -4.582 -16.729 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.806 -5.804 -17.617 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.454 -3.822 -20.516 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.091 -5.375 -19.755 1.00 0.00 H new ATOM 345 N VAL A 24 -6.644 1.993 -15.156 1.00 0.00 N ATOM 346 CA VAL A 24 -7.109 2.672 -13.958 1.00 0.00 C ATOM 347 C VAL A 24 -8.278 3.592 -14.295 1.00 0.00 C ATOM 348 O VAL A 24 -9.063 3.960 -13.425 1.00 0.00 O ATOM 349 CB VAL A 24 -5.970 3.487 -13.302 1.00 0.00 C ATOM 350 CG1 VAL A 24 -6.426 4.115 -11.992 1.00 0.00 C ATOM 351 CG2 VAL A 24 -4.750 2.608 -13.071 1.00 0.00 C ATOM 0 H VAL A 24 -5.895 2.478 -15.649 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.440 1.914 -13.248 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.698 4.292 -13.985 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -5.604 4.681 -11.554 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.266 4.783 -12.182 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -6.735 3.331 -11.301 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.959 3.198 -12.609 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.017 1.781 -12.413 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.399 2.215 -14.025 1.00 0.00 H new ATOM 361 N ARG A 25 -8.400 3.934 -15.575 1.00 0.00 N ATOM 362 CA ARG A 25 -9.479 4.796 -16.054 1.00 0.00 C ATOM 363 C ARG A 25 -10.844 4.268 -15.623 1.00 0.00 C ATOM 364 O ARG A 25 -11.734 5.039 -15.259 1.00 0.00 O ATOM 365 CB ARG A 25 -9.428 4.911 -17.578 1.00 0.00 C ATOM 366 CG ARG A 25 -8.155 5.554 -18.099 1.00 0.00 C ATOM 367 CD ARG A 25 -8.130 5.595 -19.618 1.00 0.00 C ATOM 368 NE ARG A 25 -6.867 6.129 -20.128 1.00 0.00 N ATOM 369 CZ ARG A 25 -6.408 5.904 -21.358 1.00 0.00 C ATOM 370 NH1 ARG A 25 -7.113 5.170 -22.211 1.00 0.00 N ATOM 371 NH2 ARG A 25 -5.238 6.407 -21.728 1.00 0.00 N ATOM 0 H ARG A 25 -7.759 3.624 -16.306 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.338 5.782 -15.611 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.526 3.916 -18.012 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.284 5.493 -17.919 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.071 6.567 -17.706 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.291 4.998 -17.735 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.284 4.590 -20.011 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.956 6.209 -19.978 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.304 6.708 -19.505 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.009 4.776 -21.925 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.758 5.000 -23.152 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.692 6.965 -21.071 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.884 6.236 -22.669 1.00 0.00 H new ATOM 385 N CYS A 26 -10.999 2.954 -15.654 1.00 0.00 N ATOM 386 CA CYS A 26 -12.244 2.323 -15.238 1.00 0.00 C ATOM 387 C CYS A 26 -12.443 2.466 -13.731 1.00 0.00 C ATOM 388 O CYS A 26 -13.554 2.689 -13.259 1.00 0.00 O ATOM 389 CB CYS A 26 -12.244 0.849 -15.634 1.00 0.00 C ATOM 390 SG CYS A 26 -12.011 0.571 -17.404 1.00 0.00 S ATOM 0 H CYS A 26 -10.278 2.302 -15.963 1.00 0.00 H new ATOM 0 HA CYS A 26 -13.071 2.824 -15.742 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.453 0.335 -15.088 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -13.188 0.399 -15.326 1.00 0.00 H new ATOM 0 HG CYS A 26 -12.022 -0.706 -17.648 1.00 0.00 H new ATOM 396 N CYS A 27 -11.351 2.374 -12.986 1.00 0.00 N ATOM 397 CA CYS A 27 -11.400 2.464 -11.531 1.00 0.00 C ATOM 398 C CYS A 27 -11.559 3.915 -11.075 1.00 0.00 C ATOM 399 O CYS A 27 -11.699 4.195 -9.883 1.00 0.00 O ATOM 400 CB CYS A 27 -10.131 1.857 -10.934 1.00 0.00 C ATOM 401 SG CYS A 27 -9.770 0.192 -11.542 1.00 0.00 S ATOM 0 H CYS A 27 -10.415 2.236 -13.366 1.00 0.00 H new ATOM 0 HA CYS A 27 -12.267 1.905 -11.179 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.286 2.508 -11.159 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.229 1.825 -9.849 1.00 0.00 H new ATOM 0 HG CYS A 27 -10.242 -0.686 -10.708 1.00 0.00 H new ATOM 407 N ARG A 28 -11.525 4.837 -12.026 1.00 0.00 N ATOM 408 CA ARG A 28 -11.724 6.247 -11.726 1.00 0.00 C ATOM 409 C ARG A 28 -13.209 6.587 -11.737 1.00 0.00 C ATOM 410 O ARG A 28 -13.662 7.462 -10.999 1.00 0.00 O ATOM 411 CB ARG A 28 -10.975 7.127 -12.733 1.00 0.00 C ATOM 412 CG ARG A 28 -9.464 6.958 -12.690 1.00 0.00 C ATOM 413 CD ARG A 28 -8.780 7.782 -13.771 1.00 0.00 C ATOM 414 NE ARG A 28 -7.339 7.546 -13.821 1.00 0.00 N ATOM 415 CZ ARG A 28 -6.580 7.782 -14.890 1.00 0.00 C ATOM 416 NH1 ARG A 28 -7.128 8.232 -16.016 1.00 0.00 N ATOM 417 NH2 ARG A 28 -5.274 7.558 -14.831 1.00 0.00 N ATOM 0 H ARG A 28 -11.361 4.634 -13.012 1.00 0.00 H new ATOM 0 HA ARG A 28 -11.325 6.443 -10.731 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -11.329 6.895 -13.738 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -11.220 8.172 -12.542 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -9.091 7.259 -11.711 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -9.211 5.906 -12.818 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.219 7.542 -14.740 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.966 8.841 -13.590 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.886 7.177 -12.985 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.133 8.398 -16.063 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.543 8.411 -16.832 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.855 7.207 -13.970 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.688 7.737 -15.647 1.00 0.00 H new ATOM 431 N ILE A 29 -13.961 5.887 -12.576 1.00 0.00 N ATOM 432 CA ILE A 29 -15.399 6.108 -12.676 1.00 0.00 C ATOM 433 C ILE A 29 -16.166 5.058 -11.870 1.00 0.00 C ATOM 434 O ILE A 29 -17.168 5.374 -11.220 1.00 0.00 O ATOM 435 CB ILE A 29 -15.876 6.116 -14.154 1.00 0.00 C ATOM 436 CG1 ILE A 29 -17.396 6.317 -14.230 1.00 0.00 C ATOM 437 CG2 ILE A 29 -15.461 4.834 -14.871 1.00 0.00 C ATOM 438 CD1 ILE A 29 -17.926 6.415 -15.646 1.00 0.00 C ATOM 0 H ILE A 29 -13.601 5.162 -13.197 1.00 0.00 H new ATOM 0 HA ILE A 29 -15.609 7.091 -12.255 1.00 0.00 H new ATOM 0 HB ILE A 29 -15.394 6.952 -14.660 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -17.889 5.488 -13.723 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -17.661 7.225 -13.688 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -15.808 4.866 -15.904 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -14.375 4.744 -14.856 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -15.904 3.975 -14.366 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -19.007 6.556 -15.621 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -17.461 7.262 -16.151 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -17.692 5.498 -16.186 1.00 0.00 H new ATOM 450 N ARG A 30 -15.667 3.821 -11.900 1.00 0.00 N ATOM 451 CA ARG A 30 -16.253 2.705 -11.155 1.00 0.00 C ATOM 452 C ARG A 30 -17.703 2.478 -11.565 1.00 0.00 C ATOM 453 O ARG A 30 -18.608 2.736 -10.745 1.00 0.00 O ATOM 454 CB ARG A 30 -16.165 2.953 -9.650 1.00 0.00 C ATOM 455 CG ARG A 30 -14.756 3.211 -9.153 1.00 0.00 C ATOM 456 CD ARG A 30 -14.756 3.647 -7.701 1.00 0.00 C ATOM 457 NE ARG A 30 -15.630 4.800 -7.480 1.00 0.00 N ATOM 458 CZ ARG A 30 -15.566 5.590 -6.413 1.00 0.00 C ATOM 459 NH1 ARG A 30 -14.646 5.377 -5.480 1.00 0.00 N ATOM 460 NH2 ARG A 30 -16.422 6.594 -6.285 1.00 0.00 N ATOM 461 OXT ARG A 30 -17.930 2.053 -12.715 1.00 0.00 O ATOM 0 H ARG A 30 -14.843 3.564 -12.443 1.00 0.00 H new ATOM 0 HA ARG A 30 -15.682 1.808 -11.395 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -16.792 3.807 -9.395 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -16.573 2.090 -9.125 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.158 2.307 -9.263 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.287 3.980 -9.766 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -15.082 2.818 -7.073 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.740 3.898 -7.397 1.00 0.00 H new ATOM 0 HE ARG A 30 -16.332 5.010 -8.189 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -13.986 4.606 -5.581 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -14.599 5.985 -4.662 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.127 6.758 -7.004 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -16.376 7.202 -5.468 1.00 0.00 H new TER 475 ARG A 30