USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=8 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 1 ASN : amide:sc= -0.047 X(o=1.1,f=0.98) USER MOD Set 1.2: A 5 CYS SG : rot -27:sc= 1.19 USER MOD Single : A 1 ASN N :NH3+ -173:sc= -0.0782 (180deg=-0.103) USER MOD Single : A 9 CYS SG : rot 44:sc= -0.0726 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.809 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN :FLIP amide:sc= -0.0118 F(o=-1.1,f=-0.012) USER MOD Single : A 19 CYS SG : rot -22:sc= 0.0702 USER MOD Single : A 26 CYS SG : rot -54:sc= 0.724 USER MOD Single : A 27 CYS SG : rot 29:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -23.208 -7.265 9.841 1.00 0.00 N ATOM 2 CA ASN A 1 -23.223 -7.208 8.358 1.00 0.00 C ATOM 3 C ASN A 1 -24.014 -5.993 7.873 1.00 0.00 C ATOM 4 O ASN A 1 -23.967 -5.633 6.695 1.00 0.00 O ATOM 5 CB ASN A 1 -23.824 -8.498 7.785 1.00 0.00 C ATOM 6 CG ASN A 1 -23.721 -8.571 6.273 1.00 0.00 C ATOM 7 OD1 ASN A 1 -24.619 -8.135 5.555 1.00 0.00 O ATOM 8 ND2 ASN A 1 -22.628 -9.132 5.778 1.00 0.00 N ATOM 0 H1 ASN A 1 -22.570 -8.025 10.153 1.00 0.00 H new ATOM 0 H2 ASN A 1 -22.874 -6.356 10.220 1.00 0.00 H new ATOM 0 H3 ASN A 1 -24.169 -7.454 10.191 1.00 0.00 H new ATOM 0 HA ASN A 1 -22.196 -7.111 8.006 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -23.314 -9.357 8.222 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -24.872 -8.567 8.077 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -22.509 -9.214 4.768 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -21.905 -9.482 6.407 1.00 0.00 H new ATOM 17 N GLY A 2 -24.739 -5.357 8.785 1.00 0.00 N ATOM 18 CA GLY A 2 -25.513 -4.184 8.431 1.00 0.00 C ATOM 19 C GLY A 2 -24.632 -3.010 8.063 1.00 0.00 C ATOM 20 O GLY A 2 -24.929 -2.276 7.119 1.00 0.00 O ATOM 0 H GLY A 2 -24.804 -5.634 9.765 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -26.168 -4.422 7.593 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -26.154 -3.907 9.268 1.00 0.00 H new ATOM 24 N ALA A 3 -23.541 -2.841 8.797 1.00 0.00 N ATOM 25 CA ALA A 3 -22.620 -1.741 8.551 1.00 0.00 C ATOM 26 C ALA A 3 -21.880 -1.940 7.233 1.00 0.00 C ATOM 27 O ALA A 3 -21.803 -1.030 6.409 1.00 0.00 O ATOM 28 CB ALA A 3 -21.635 -1.602 9.702 1.00 0.00 C ATOM 0 H ALA A 3 -23.272 -3.452 9.568 1.00 0.00 H new ATOM 0 HA ALA A 3 -23.199 -0.820 8.480 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -20.954 -0.775 9.501 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -22.180 -1.407 10.626 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -21.064 -2.525 9.806 1.00 0.00 H new ATOM 34 N ILE A 4 -21.347 -3.140 7.033 1.00 0.00 N ATOM 35 CA ILE A 4 -20.621 -3.459 5.810 1.00 0.00 C ATOM 36 C ILE A 4 -21.090 -4.789 5.226 1.00 0.00 C ATOM 37 O ILE A 4 -21.115 -5.811 5.911 1.00 0.00 O ATOM 38 CB ILE A 4 -19.087 -3.503 6.034 1.00 0.00 C ATOM 39 CG1 ILE A 4 -18.729 -4.427 7.207 1.00 0.00 C ATOM 40 CG2 ILE A 4 -18.545 -2.099 6.272 1.00 0.00 C ATOM 41 CD1 ILE A 4 -17.240 -4.533 7.478 1.00 0.00 C ATOM 0 H ILE A 4 -21.404 -3.908 7.702 1.00 0.00 H new ATOM 0 HA ILE A 4 -20.837 -2.658 5.103 1.00 0.00 H new ATOM 0 HB ILE A 4 -18.623 -3.907 5.134 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -19.226 -4.064 8.106 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -19.123 -5.423 7.005 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -17.467 -2.147 6.428 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -18.759 -1.474 5.405 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -19.020 -1.670 7.154 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -17.070 -5.203 8.321 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -16.736 -4.926 6.595 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -16.842 -3.546 7.714 1.00 0.00 H new ATOM 53 N CYS A 5 -21.483 -4.760 3.962 1.00 0.00 N ATOM 54 CA CYS A 5 -21.907 -5.965 3.259 1.00 0.00 C ATOM 55 C CYS A 5 -20.881 -6.349 2.198 1.00 0.00 C ATOM 56 O CYS A 5 -21.151 -7.157 1.309 1.00 0.00 O ATOM 57 CB CYS A 5 -23.275 -5.752 2.614 1.00 0.00 C ATOM 58 SG CYS A 5 -24.577 -5.320 3.788 1.00 0.00 S ATOM 0 H CYS A 5 -21.518 -3.911 3.398 1.00 0.00 H new ATOM 0 HA CYS A 5 -21.984 -6.777 3.982 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -23.195 -4.961 1.868 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -23.562 -6.661 2.086 1.00 0.00 H new ATOM 0 HG CYS A 5 -24.283 -5.802 4.959 1.00 0.00 H new ATOM 64 N TRP A 6 -19.701 -5.755 2.293 1.00 0.00 N ATOM 65 CA TRP A 6 -18.637 -6.001 1.331 1.00 0.00 C ATOM 66 C TRP A 6 -17.601 -6.963 1.905 1.00 0.00 C ATOM 67 O TRP A 6 -16.404 -6.835 1.649 1.00 0.00 O ATOM 68 CB TRP A 6 -17.972 -4.681 0.921 1.00 0.00 C ATOM 69 CG TRP A 6 -18.868 -3.782 0.121 1.00 0.00 C ATOM 70 CD1 TRP A 6 -19.687 -2.798 0.595 1.00 0.00 C ATOM 71 CD2 TRP A 6 -19.033 -3.789 -1.301 1.00 0.00 C ATOM 72 NE1 TRP A 6 -20.351 -2.194 -0.445 1.00 0.00 N ATOM 73 CE2 TRP A 6 -19.967 -2.784 -1.618 1.00 0.00 C ATOM 74 CE3 TRP A 6 -18.482 -4.546 -2.338 1.00 0.00 C ATOM 75 CZ2 TRP A 6 -20.360 -2.521 -2.929 1.00 0.00 C ATOM 76 CZ3 TRP A 6 -18.874 -4.282 -3.635 1.00 0.00 C ATOM 77 CH2 TRP A 6 -19.805 -3.278 -3.920 1.00 0.00 C ATOM 0 H TRP A 6 -19.455 -5.095 3.031 1.00 0.00 H new ATOM 0 HA TRP A 6 -19.076 -6.460 0.445 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -17.648 -4.153 1.818 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -17.077 -4.900 0.339 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -19.797 -2.533 1.636 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -21.021 -1.430 -0.357 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -17.762 -5.324 -2.129 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -21.078 -1.746 -3.153 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -18.454 -4.861 -4.444 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -20.091 -3.098 -4.946 1.00 0.00 H new ATOM 88 N GLY A 7 -18.077 -7.931 2.676 1.00 0.00 N ATOM 89 CA GLY A 7 -17.185 -8.884 3.304 1.00 0.00 C ATOM 90 C GLY A 7 -16.662 -8.369 4.630 1.00 0.00 C ATOM 91 O GLY A 7 -17.060 -7.286 5.066 1.00 0.00 O ATOM 0 H GLY A 7 -19.067 -8.073 2.878 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.710 -9.826 3.461 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.348 -9.093 2.638 1.00 0.00 H new ATOM 95 N PRO A 8 -15.790 -9.128 5.311 1.00 0.00 N ATOM 96 CA PRO A 8 -15.167 -8.685 6.562 1.00 0.00 C ATOM 97 C PRO A 8 -14.240 -7.498 6.337 1.00 0.00 C ATOM 98 O PRO A 8 -14.102 -6.626 7.197 1.00 0.00 O ATOM 99 CB PRO A 8 -14.366 -9.908 7.031 1.00 0.00 C ATOM 100 CG PRO A 8 -14.904 -11.055 6.247 1.00 0.00 C ATOM 101 CD PRO A 8 -15.359 -10.482 4.937 1.00 0.00 C ATOM 0 HA PRO A 8 -15.906 -8.351 7.290 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -13.300 -9.773 6.849 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -14.489 -10.071 8.102 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -14.139 -11.817 6.095 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -15.731 -11.533 6.772 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -14.554 -10.463 4.202 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -16.174 -11.061 4.503 1.00 0.00 H new ATOM 109 N CYS A 9 -13.616 -7.472 5.170 1.00 0.00 N ATOM 110 CA CYS A 9 -12.700 -6.402 4.810 1.00 0.00 C ATOM 111 C CYS A 9 -12.565 -6.303 3.293 1.00 0.00 C ATOM 112 O CYS A 9 -11.963 -7.171 2.660 1.00 0.00 O ATOM 113 CB CYS A 9 -11.331 -6.639 5.456 1.00 0.00 C ATOM 114 SG CYS A 9 -10.695 -8.320 5.244 1.00 0.00 S ATOM 0 H CYS A 9 -13.729 -8.186 4.451 1.00 0.00 H new ATOM 0 HA CYS A 9 -13.102 -5.459 5.181 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -10.615 -5.935 5.033 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -11.401 -6.420 6.522 1.00 0.00 H new ATOM 0 HG CYS A 9 -10.887 -8.705 4.017 1.00 0.00 H new ATOM 120 N PRO A 10 -13.153 -5.254 2.693 1.00 0.00 N ATOM 121 CA PRO A 10 -13.101 -5.028 1.243 1.00 0.00 C ATOM 122 C PRO A 10 -11.680 -5.141 0.694 1.00 0.00 C ATOM 123 O PRO A 10 -10.775 -4.412 1.107 1.00 0.00 O ATOM 124 CB PRO A 10 -13.633 -3.606 1.094 1.00 0.00 C ATOM 125 CG PRO A 10 -14.549 -3.431 2.254 1.00 0.00 C ATOM 126 CD PRO A 10 -13.926 -4.204 3.383 1.00 0.00 C ATOM 0 HA PRO A 10 -13.675 -5.768 0.686 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -12.825 -2.875 1.112 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -14.159 -3.476 0.149 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -14.656 -2.378 2.513 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -15.546 -3.806 2.026 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -13.285 -3.572 3.997 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -14.681 -4.630 4.043 1.00 0.00 H new ATOM 134 N THR A 11 -11.488 -6.067 -0.228 1.00 0.00 N ATOM 135 CA THR A 11 -10.164 -6.378 -0.732 1.00 0.00 C ATOM 136 C THR A 11 -9.807 -5.518 -1.941 1.00 0.00 C ATOM 137 O THR A 11 -8.630 -5.326 -2.244 1.00 0.00 O ATOM 138 CB THR A 11 -10.067 -7.870 -1.102 1.00 0.00 C ATOM 139 OG1 THR A 11 -10.589 -8.662 -0.025 1.00 0.00 O ATOM 140 CG2 THR A 11 -8.627 -8.281 -1.373 1.00 0.00 C ATOM 0 H THR A 11 -12.238 -6.619 -0.645 1.00 0.00 H new ATOM 0 HA THR A 11 -9.450 -6.157 0.062 1.00 0.00 H new ATOM 0 HB THR A 11 -10.647 -8.034 -2.010 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.530 -9.612 -0.259 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.593 -9.339 -1.631 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.230 -7.693 -2.200 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.025 -8.106 -0.482 1.00 0.00 H new ATOM 148 N ALA A 12 -10.821 -4.975 -2.605 1.00 0.00 N ATOM 149 CA ALA A 12 -10.611 -4.182 -3.813 1.00 0.00 C ATOM 150 C ALA A 12 -9.662 -3.010 -3.561 1.00 0.00 C ATOM 151 O ALA A 12 -8.696 -2.813 -4.299 1.00 0.00 O ATOM 152 CB ALA A 12 -11.941 -3.680 -4.355 1.00 0.00 C ATOM 0 H ALA A 12 -11.798 -5.069 -2.328 1.00 0.00 H new ATOM 0 HA ALA A 12 -10.146 -4.829 -4.557 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.768 -3.091 -5.255 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.580 -4.530 -4.595 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.429 -3.059 -3.604 1.00 0.00 H new ATOM 158 N PHE A 13 -9.929 -2.245 -2.511 1.00 0.00 N ATOM 159 CA PHE A 13 -9.092 -1.101 -2.176 1.00 0.00 C ATOM 160 C PHE A 13 -7.745 -1.556 -1.623 1.00 0.00 C ATOM 161 O PHE A 13 -6.717 -0.929 -1.877 1.00 0.00 O ATOM 162 CB PHE A 13 -9.801 -0.191 -1.171 1.00 0.00 C ATOM 163 CG PHE A 13 -8.994 1.012 -0.785 1.00 0.00 C ATOM 164 CD1 PHE A 13 -8.404 1.092 0.464 1.00 0.00 C ATOM 165 CD2 PHE A 13 -8.818 2.058 -1.674 1.00 0.00 C ATOM 166 CE1 PHE A 13 -7.653 2.191 0.821 1.00 0.00 C ATOM 167 CE2 PHE A 13 -8.068 3.161 -1.323 1.00 0.00 C ATOM 168 CZ PHE A 13 -7.484 3.228 -0.073 1.00 0.00 C ATOM 0 H PHE A 13 -10.715 -2.395 -1.879 1.00 0.00 H new ATOM 0 HA PHE A 13 -8.912 -0.535 -3.090 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -10.749 0.138 -1.596 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.035 -0.765 -0.275 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.534 0.283 1.168 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.273 2.010 -2.653 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.198 2.240 1.799 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.937 3.971 -2.025 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.896 4.091 0.204 1.00 0.00 H new ATOM 178 N ARG A 14 -7.751 -2.663 -0.891 1.00 0.00 N ATOM 179 CA ARG A 14 -6.523 -3.187 -0.296 1.00 0.00 C ATOM 180 C ARG A 14 -5.586 -3.705 -1.382 1.00 0.00 C ATOM 181 O ARG A 14 -4.369 -3.740 -1.205 1.00 0.00 O ATOM 182 CB ARG A 14 -6.834 -4.297 0.714 1.00 0.00 C ATOM 183 CG ARG A 14 -7.601 -3.816 1.938 1.00 0.00 C ATOM 184 CD ARG A 14 -7.782 -4.930 2.964 1.00 0.00 C ATOM 185 NE ARG A 14 -8.543 -6.062 2.428 1.00 0.00 N ATOM 186 CZ ARG A 14 -8.325 -7.335 2.772 1.00 0.00 C ATOM 187 NH1 ARG A 14 -7.402 -7.633 3.676 1.00 0.00 N ATOM 188 NH2 ARG A 14 -9.038 -8.310 2.222 1.00 0.00 N ATOM 0 H ARG A 14 -8.586 -3.214 -0.694 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.029 -2.373 0.235 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.412 -5.076 0.217 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.899 -4.753 1.039 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.069 -2.982 2.396 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.578 -3.441 1.631 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.804 -5.277 3.296 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.294 -4.534 3.841 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.282 -5.867 1.753 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.856 -6.890 4.111 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.238 -8.606 3.936 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.757 -8.090 1.533 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.867 -9.280 2.489 1.00 0.00 H new ATOM 202 N GLN A 15 -6.167 -4.096 -2.508 1.00 0.00 N ATOM 203 CA GLN A 15 -5.401 -4.541 -3.661 1.00 0.00 C ATOM 204 C GLN A 15 -4.719 -3.346 -4.322 1.00 0.00 C ATOM 205 O GLN A 15 -3.640 -3.468 -4.902 1.00 0.00 O ATOM 206 CB GLN A 15 -6.318 -5.252 -4.658 1.00 0.00 C ATOM 207 CG GLN A 15 -5.603 -5.781 -5.885 1.00 0.00 C ATOM 208 CD GLN A 15 -6.551 -6.445 -6.860 1.00 0.00 C ATOM 209 OE1 GLN A 15 -6.794 -7.649 -6.787 1.00 0.00 O ATOM 210 NE2 GLN A 15 -7.100 -5.665 -7.777 1.00 0.00 N ATOM 0 H GLN A 15 -7.177 -4.113 -2.646 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.636 -5.244 -3.332 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.813 -6.081 -4.153 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.099 -4.560 -4.975 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.087 -4.961 -6.384 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.841 -6.497 -5.578 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.872 -4.671 -7.804 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.751 -6.058 -8.457 1.00 0.00 H new ATOM 219 N ILE A 16 -5.362 -2.191 -4.219 1.00 0.00 N ATOM 220 CA ILE A 16 -4.804 -0.955 -4.739 1.00 0.00 C ATOM 221 C ILE A 16 -3.698 -0.453 -3.821 1.00 0.00 C ATOM 222 O ILE A 16 -2.635 -0.022 -4.277 1.00 0.00 O ATOM 223 CB ILE A 16 -5.891 0.138 -4.878 1.00 0.00 C ATOM 224 CG1 ILE A 16 -6.934 -0.273 -5.924 1.00 0.00 C ATOM 225 CG2 ILE A 16 -5.267 1.482 -5.235 1.00 0.00 C ATOM 226 CD1 ILE A 16 -8.010 0.771 -6.150 1.00 0.00 C ATOM 0 H ILE A 16 -6.275 -2.087 -3.777 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.395 -1.165 -5.728 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.393 0.246 -3.916 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.429 -0.473 -6.869 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.404 -1.205 -5.610 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.051 2.234 -5.327 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -4.570 1.779 -4.452 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.734 1.396 -6.182 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.713 0.412 -6.902 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.541 0.955 -5.216 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.551 1.698 -6.495 1.00 0.00 H new ATOM 238 N GLY A 17 -3.952 -0.523 -2.522 1.00 0.00 N ATOM 239 CA GLY A 17 -2.993 -0.049 -1.546 1.00 0.00 C ATOM 240 C GLY A 17 -3.079 1.449 -1.360 1.00 0.00 C ATOM 241 O GLY A 17 -3.279 1.934 -0.246 1.00 0.00 O ATOM 0 H GLY A 17 -4.812 -0.902 -2.125 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.170 -0.545 -0.592 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.986 -0.319 -1.864 1.00 0.00 H new ATOM 245 N ASN A 18 -2.931 2.167 -2.470 1.00 0.00 N ATOM 246 CA ASN A 18 -3.053 3.623 -2.512 1.00 0.00 C ATOM 247 C ASN A 18 -1.961 4.301 -1.685 1.00 0.00 C ATOM 248 O ASN A 18 -0.888 4.608 -2.203 1.00 0.00 O ATOM 249 CB ASN A 18 -4.445 4.066 -2.046 1.00 0.00 C ATOM 250 CG ASN A 18 -4.701 5.548 -2.261 1.00 0.00 C ATOM 251 OD1 ASN A 18 -4.137 6.109 -3.324 1.00 0.00 O flip ATOM 252 ND2 ASN A 18 -5.416 6.181 -1.482 1.00 0.00 N flip ATOM 0 H ASN A 18 -2.720 1.750 -3.377 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.923 3.936 -3.548 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.201 3.491 -2.581 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.558 3.834 -0.987 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.831 5.713 -0.676 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -5.593 7.173 -1.643 1.00 0.00 H new ATOM 259 N CYS A 19 -2.215 4.489 -0.394 1.00 0.00 N ATOM 260 CA CYS A 19 -1.272 5.172 0.479 1.00 0.00 C ATOM 261 C CYS A 19 -0.011 4.337 0.666 1.00 0.00 C ATOM 262 O CYS A 19 1.087 4.870 0.823 1.00 0.00 O ATOM 263 CB CYS A 19 -1.924 5.471 1.829 1.00 0.00 C ATOM 264 SG CYS A 19 -2.661 4.028 2.629 1.00 0.00 S ATOM 0 H CYS A 19 -3.068 4.177 0.070 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.988 6.116 0.013 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.175 5.899 2.495 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.695 6.228 1.688 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.922 3.122 1.734 1.00 0.00 H new ATOM 270 N GLY A 20 -0.175 3.023 0.625 1.00 0.00 N ATOM 271 CA GLY A 20 0.958 2.136 0.758 1.00 0.00 C ATOM 272 C GLY A 20 1.416 1.586 -0.577 1.00 0.00 C ATOM 273 O GLY A 20 2.095 0.561 -0.630 1.00 0.00 O ATOM 0 H GLY A 20 -1.074 2.557 0.502 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.782 2.671 1.230 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.694 1.310 1.418 1.00 0.00 H new ATOM 277 N ARG A 21 1.043 2.261 -1.659 1.00 0.00 N ATOM 278 CA ARG A 21 1.440 1.823 -2.991 1.00 0.00 C ATOM 279 C ARG A 21 2.730 2.515 -3.420 1.00 0.00 C ATOM 280 O ARG A 21 3.510 1.971 -4.201 1.00 0.00 O ATOM 281 CB ARG A 21 0.320 2.077 -4.008 1.00 0.00 C ATOM 282 CG ARG A 21 0.689 1.670 -5.428 1.00 0.00 C ATOM 283 CD ARG A 21 -0.537 1.538 -6.321 1.00 0.00 C ATOM 284 NE ARG A 21 -1.280 2.790 -6.448 1.00 0.00 N ATOM 285 CZ ARG A 21 -2.440 2.900 -7.094 1.00 0.00 C ATOM 286 NH1 ARG A 21 -2.994 1.836 -7.667 1.00 0.00 N ATOM 287 NH2 ARG A 21 -3.050 4.076 -7.169 1.00 0.00 N ATOM 0 H ARG A 21 0.472 3.106 -1.641 1.00 0.00 H new ATOM 0 HA ARG A 21 1.623 0.749 -2.956 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.571 1.529 -3.701 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.062 3.136 -3.997 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.368 2.410 -5.852 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.225 0.721 -5.405 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.226 1.203 -7.311 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.195 0.769 -5.916 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.888 3.628 -6.017 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.531 0.929 -7.614 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.882 1.927 -8.160 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.631 4.897 -6.732 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.938 4.159 -7.664 1.00 0.00 H new ATOM 301 N PHE A 22 2.955 3.708 -2.897 1.00 0.00 N ATOM 302 CA PHE A 22 4.173 4.447 -3.188 1.00 0.00 C ATOM 303 C PHE A 22 5.148 4.330 -2.026 1.00 0.00 C ATOM 304 O PHE A 22 4.737 4.185 -0.871 1.00 0.00 O ATOM 305 CB PHE A 22 3.858 5.917 -3.483 1.00 0.00 C ATOM 306 CG PHE A 22 3.088 6.620 -2.402 1.00 0.00 C ATOM 307 CD1 PHE A 22 3.749 7.252 -1.362 1.00 0.00 C ATOM 308 CD2 PHE A 22 1.705 6.660 -2.433 1.00 0.00 C ATOM 309 CE1 PHE A 22 3.046 7.909 -0.373 1.00 0.00 C ATOM 310 CE2 PHE A 22 0.996 7.313 -1.447 1.00 0.00 C ATOM 311 CZ PHE A 22 1.666 7.939 -0.416 1.00 0.00 C ATOM 0 H PHE A 22 2.310 4.187 -2.268 1.00 0.00 H new ATOM 0 HA PHE A 22 4.636 4.016 -4.076 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.794 6.449 -3.649 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.290 5.974 -4.412 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.828 7.230 -1.325 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.175 6.174 -3.239 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.573 8.398 0.432 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.083 7.334 -1.482 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.112 8.452 0.356 1.00 0.00 H new ATOM 321 N ARG A 23 6.437 4.366 -2.336 1.00 0.00 N ATOM 322 CA ARG A 23 7.469 4.272 -1.313 1.00 0.00 C ATOM 323 C ARG A 23 7.524 5.559 -0.496 1.00 0.00 C ATOM 324 O ARG A 23 7.274 6.648 -1.012 1.00 0.00 O ATOM 325 CB ARG A 23 8.835 3.969 -1.941 1.00 0.00 C ATOM 326 CG ARG A 23 9.343 5.045 -2.888 1.00 0.00 C ATOM 327 CD ARG A 23 10.664 4.646 -3.532 1.00 0.00 C ATOM 328 NE ARG A 23 11.209 5.716 -4.370 1.00 0.00 N ATOM 329 CZ ARG A 23 12.156 5.535 -5.292 1.00 0.00 C ATOM 330 NH1 ARG A 23 12.688 4.334 -5.486 1.00 0.00 N ATOM 331 NH2 ARG A 23 12.580 6.566 -6.009 1.00 0.00 N ATOM 0 H ARG A 23 6.793 4.460 -3.287 1.00 0.00 H new ATOM 0 HA ARG A 23 7.216 3.448 -0.645 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.565 3.830 -1.144 1.00 0.00 H new ATOM 0 HB3 ARG A 23 8.771 3.026 -2.483 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.600 5.228 -3.664 1.00 0.00 H new ATOM 0 HG3 ARG A 23 9.471 5.980 -2.342 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.384 4.391 -2.755 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.517 3.751 -4.136 1.00 0.00 H new ATOM 0 HE ARG A 23 10.842 6.659 -4.241 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.373 3.540 -4.928 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.412 4.205 -6.193 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.182 7.493 -5.855 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.304 6.433 -6.715 1.00 0.00 H new ATOM 345 N VAL A 24 7.875 5.419 0.775 1.00 0.00 N ATOM 346 CA VAL A 24 7.780 6.514 1.739 1.00 0.00 C ATOM 347 C VAL A 24 8.886 7.559 1.533 1.00 0.00 C ATOM 348 O VAL A 24 8.948 8.568 2.239 1.00 0.00 O ATOM 349 CB VAL A 24 7.832 5.965 3.187 1.00 0.00 C ATOM 350 CG1 VAL A 24 7.473 7.038 4.204 1.00 0.00 C ATOM 351 CG2 VAL A 24 6.907 4.767 3.339 1.00 0.00 C ATOM 0 H VAL A 24 8.232 4.549 1.169 1.00 0.00 H new ATOM 0 HA VAL A 24 6.823 7.008 1.574 1.00 0.00 H new ATOM 0 HB VAL A 24 8.857 5.647 3.381 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.520 6.617 5.209 1.00 0.00 H new ATOM 0 HG12 VAL A 24 8.178 7.866 4.124 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.464 7.401 4.009 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.958 4.396 4.363 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.884 5.066 3.112 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.216 3.979 2.652 1.00 0.00 H new ATOM 361 N ARG A 25 9.747 7.330 0.550 1.00 0.00 N ATOM 362 CA ARG A 25 10.817 8.276 0.234 1.00 0.00 C ATOM 363 C ARG A 25 10.259 9.650 -0.131 1.00 0.00 C ATOM 364 O ARG A 25 10.825 10.672 0.245 1.00 0.00 O ATOM 365 CB ARG A 25 11.691 7.759 -0.912 1.00 0.00 C ATOM 366 CG ARG A 25 12.622 6.625 -0.518 1.00 0.00 C ATOM 367 CD ARG A 25 13.506 6.195 -1.679 1.00 0.00 C ATOM 368 NE ARG A 25 14.317 7.293 -2.205 1.00 0.00 N ATOM 369 CZ ARG A 25 15.351 7.127 -3.029 1.00 0.00 C ATOM 370 NH1 ARG A 25 15.697 5.908 -3.431 1.00 0.00 N ATOM 371 NH2 ARG A 25 16.031 8.178 -3.462 1.00 0.00 N ATOM 0 H ARG A 25 9.728 6.500 -0.043 1.00 0.00 H new ATOM 0 HA ARG A 25 11.429 8.374 1.131 1.00 0.00 H new ATOM 0 HB2 ARG A 25 11.046 7.420 -1.723 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.286 8.585 -1.302 1.00 0.00 H new ATOM 0 HG2 ARG A 25 13.247 6.940 0.318 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.034 5.774 -0.173 1.00 0.00 H new ATOM 0 HD2 ARG A 25 14.162 5.388 -1.352 1.00 0.00 H new ATOM 0 HD3 ARG A 25 12.881 5.795 -2.478 1.00 0.00 H new ATOM 0 HE ARG A 25 14.076 8.244 -1.924 1.00 0.00 H new ATOM 0 HH11 ARG A 25 15.170 5.096 -3.109 1.00 0.00 H new ATOM 0 HH12 ARG A 25 16.489 5.785 -4.062 1.00 0.00 H new ATOM 0 HH21 ARG A 25 15.763 9.116 -3.165 1.00 0.00 H new ATOM 0 HH22 ARG A 25 16.822 8.049 -4.093 1.00 0.00 H new ATOM 385 N CYS A 26 9.137 9.674 -0.838 1.00 0.00 N ATOM 386 CA CYS A 26 8.531 10.935 -1.250 1.00 0.00 C ATOM 387 C CYS A 26 7.805 11.599 -0.080 1.00 0.00 C ATOM 388 O CYS A 26 7.386 12.755 -0.163 1.00 0.00 O ATOM 389 CB CYS A 26 7.561 10.704 -2.409 1.00 0.00 C ATOM 390 SG CYS A 26 6.273 9.486 -2.059 1.00 0.00 S ATOM 0 H CYS A 26 8.630 8.841 -1.137 1.00 0.00 H new ATOM 0 HA CYS A 26 9.327 11.602 -1.582 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.089 11.652 -2.669 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.126 10.379 -3.283 1.00 0.00 H new ATOM 0 HG CYS A 26 6.822 8.375 -1.665 1.00 0.00 H new ATOM 396 N CYS A 27 7.677 10.870 1.019 1.00 0.00 N ATOM 397 CA CYS A 27 6.943 11.359 2.173 1.00 0.00 C ATOM 398 C CYS A 27 7.885 12.024 3.174 1.00 0.00 C ATOM 399 O CYS A 27 7.452 12.520 4.212 1.00 0.00 O ATOM 400 CB CYS A 27 6.173 10.212 2.834 1.00 0.00 C ATOM 401 SG CYS A 27 4.909 10.745 4.013 1.00 0.00 S ATOM 0 H CYS A 27 8.073 9.937 1.134 1.00 0.00 H new ATOM 0 HA CYS A 27 6.228 12.109 1.835 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.698 9.613 2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.882 9.563 3.348 1.00 0.00 H new ATOM 0 HG CYS A 27 4.460 11.915 3.668 1.00 0.00 H new ATOM 407 N ARG A 28 9.178 12.042 2.859 1.00 0.00 N ATOM 408 CA ARG A 28 10.149 12.715 3.717 1.00 0.00 C ATOM 409 C ARG A 28 9.938 14.223 3.657 1.00 0.00 C ATOM 410 O ARG A 28 10.183 14.941 4.627 1.00 0.00 O ATOM 411 CB ARG A 28 11.589 12.362 3.313 1.00 0.00 C ATOM 412 CG ARG A 28 11.994 12.857 1.933 1.00 0.00 C ATOM 413 CD ARG A 28 13.429 12.478 1.605 1.00 0.00 C ATOM 414 NE ARG A 28 14.374 13.042 2.567 1.00 0.00 N ATOM 415 CZ ARG A 28 15.640 12.648 2.693 1.00 0.00 C ATOM 416 NH1 ARG A 28 16.124 11.681 1.926 1.00 0.00 N ATOM 417 NH2 ARG A 28 16.422 13.221 3.593 1.00 0.00 N ATOM 0 H ARG A 28 9.574 11.604 2.027 1.00 0.00 H new ATOM 0 HA ARG A 28 9.995 12.371 4.740 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.273 12.781 4.051 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.708 11.279 3.346 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.325 12.436 1.183 1.00 0.00 H new ATOM 0 HG3 ARG A 28 11.883 13.940 1.887 1.00 0.00 H new ATOM 0 HD2 ARG A 28 13.525 11.392 1.595 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.677 12.829 0.603 1.00 0.00 H new ATOM 0 HE ARG A 28 14.042 13.785 3.182 1.00 0.00 H new ATOM 0 HH11 ARG A 28 15.526 11.232 1.232 1.00 0.00 H new ATOM 0 HH12 ARG A 28 17.095 11.386 2.029 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.055 13.963 4.189 1.00 0.00 H new ATOM 0 HH22 ARG A 28 17.392 12.921 3.691 1.00 0.00 H new ATOM 431 N ILE A 29 9.468 14.689 2.506 1.00 0.00 N ATOM 432 CA ILE A 29 9.152 16.096 2.317 1.00 0.00 C ATOM 433 C ILE A 29 7.782 16.392 2.908 1.00 0.00 C ATOM 434 O ILE A 29 7.628 17.292 3.735 1.00 0.00 O ATOM 435 CB ILE A 29 9.152 16.479 0.820 1.00 0.00 C ATOM 436 CG1 ILE A 29 10.471 16.063 0.161 1.00 0.00 C ATOM 437 CG2 ILE A 29 8.922 17.980 0.650 1.00 0.00 C ATOM 438 CD1 ILE A 29 10.495 16.281 -1.337 1.00 0.00 C ATOM 0 H ILE A 29 9.297 14.107 1.686 1.00 0.00 H new ATOM 0 HA ILE A 29 9.918 16.685 2.822 1.00 0.00 H new ATOM 0 HB ILE A 29 8.337 15.948 0.329 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.287 16.625 0.615 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.655 15.009 0.369 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.925 18.231 -0.411 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.960 18.252 1.084 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.716 18.529 1.155 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.459 15.964 -1.735 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.701 15.697 -1.802 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.343 17.338 -1.553 1.00 0.00 H new ATOM 450 N ARG A 30 6.793 15.612 2.487 1.00 0.00 N ATOM 451 CA ARG A 30 5.428 15.753 2.976 1.00 0.00 C ATOM 452 C ARG A 30 4.594 14.539 2.580 1.00 0.00 C ATOM 453 O ARG A 30 4.446 13.626 3.415 1.00 0.00 O ATOM 454 CB ARG A 30 4.796 17.052 2.458 1.00 0.00 C ATOM 455 CG ARG A 30 4.906 17.245 0.958 1.00 0.00 C ATOM 456 CD ARG A 30 4.441 18.628 0.541 1.00 0.00 C ATOM 457 NE ARG A 30 5.246 19.686 1.158 1.00 0.00 N ATOM 458 CZ ARG A 30 5.584 20.816 0.541 1.00 0.00 C ATOM 459 NH1 ARG A 30 5.203 21.032 -0.712 1.00 0.00 N ATOM 460 NH2 ARG A 30 6.315 21.724 1.176 1.00 0.00 N ATOM 461 OXT ARG A 30 4.118 14.481 1.428 1.00 0.00 O ATOM 0 H ARG A 30 6.914 14.868 1.800 1.00 0.00 H new ATOM 0 HA ARG A 30 5.453 15.807 4.064 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.743 17.067 2.738 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.270 17.897 2.957 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.940 17.098 0.646 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.308 16.490 0.448 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.495 18.717 -0.544 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.395 18.759 0.820 1.00 0.00 H new ATOM 0 HE ARG A 30 5.566 19.548 2.117 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.650 20.331 -1.205 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.464 21.899 -1.182 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.617 21.555 2.136 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.575 22.590 0.704 1.00 0.00 H new TER 475 ARG A 30