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 Single : A 1 ASN : amide:sc= -0.0067 X(o=-0.0067,f=-0.012) USER MOD Single : A 1 ASN N :NH3+ -118:sc= 0 (180deg=-0.0107) USER MOD Single : A 5 CYS SG : rot -27:sc= 0.00497 USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.984 K(o=-0.98,f=0) USER MOD Single : A 19 CYS SG : rot -4:sc= 0.0528 USER MOD Single : A 26 CYS SG : rot 180:sc= -0.268 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -12.553 -18.606 0.458 1.00 0.00 N ATOM 2 CA ASN A 1 -12.734 -19.593 1.547 1.00 0.00 C ATOM 3 C ASN A 1 -14.200 -19.690 1.941 1.00 0.00 C ATOM 4 O ASN A 1 -14.561 -19.459 3.096 1.00 0.00 O ATOM 5 CB ASN A 1 -11.896 -19.198 2.764 1.00 0.00 C ATOM 6 CG ASN A 1 -10.407 -19.283 2.498 1.00 0.00 C ATOM 7 OD1 ASN A 1 -9.797 -18.332 2.010 1.00 0.00 O ATOM 8 ND2 ASN A 1 -9.804 -20.413 2.832 1.00 0.00 N ATOM 0 H1 ASN A 1 -12.174 -19.084 -0.384 1.00 0.00 H new ATOM 0 H2 ASN A 1 -13.469 -18.172 0.227 1.00 0.00 H new ATOM 0 H3 ASN A 1 -11.888 -17.868 0.765 1.00 0.00 H new ATOM 0 HA ASN A 1 -12.402 -20.566 1.186 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -12.151 -18.181 3.061 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -12.149 -19.848 3.602 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -8.800 -20.517 2.687 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -10.344 -21.179 3.234 1.00 0.00 H new ATOM 17 N GLY A 2 -15.045 -20.023 0.978 1.00 0.00 N ATOM 18 CA GLY A 2 -16.459 -20.147 1.251 1.00 0.00 C ATOM 19 C GLY A 2 -17.255 -18.989 0.690 1.00 0.00 C ATOM 20 O GLY A 2 -16.758 -18.238 -0.152 1.00 0.00 O ATOM 0 H GLY A 2 -14.776 -20.210 0.012 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -16.829 -21.080 0.825 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -16.615 -20.205 2.328 1.00 0.00 H new ATOM 24 N ALA A 3 -18.487 -18.844 1.155 1.00 0.00 N ATOM 25 CA ALA A 3 -19.357 -17.773 0.695 1.00 0.00 C ATOM 26 C ALA A 3 -19.097 -16.491 1.468 1.00 0.00 C ATOM 27 O ALA A 3 -19.094 -15.399 0.898 1.00 0.00 O ATOM 28 CB ALA A 3 -20.814 -18.182 0.832 1.00 0.00 C ATOM 0 H ALA A 3 -18.907 -19.457 1.853 1.00 0.00 H new ATOM 0 HA ALA A 3 -19.139 -17.587 -0.357 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -21.454 -17.371 0.484 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -21.000 -19.073 0.233 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -21.035 -18.396 1.878 1.00 0.00 H new ATOM 34 N ILE A 4 -18.871 -16.631 2.766 1.00 0.00 N ATOM 35 CA ILE A 4 -18.640 -15.485 3.627 1.00 0.00 C ATOM 36 C ILE A 4 -17.172 -15.073 3.569 1.00 0.00 C ATOM 37 O ILE A 4 -16.274 -15.904 3.711 1.00 0.00 O ATOM 38 CB ILE A 4 -19.039 -15.787 5.089 1.00 0.00 C ATOM 39 CG1 ILE A 4 -20.474 -16.327 5.144 1.00 0.00 C ATOM 40 CG2 ILE A 4 -18.910 -14.534 5.950 1.00 0.00 C ATOM 41 CD1 ILE A 4 -20.948 -16.669 6.541 1.00 0.00 C ATOM 0 H ILE A 4 -18.843 -17.531 3.245 1.00 0.00 H new ATOM 0 HA ILE A 4 -19.264 -14.667 3.266 1.00 0.00 H new ATOM 0 HB ILE A 4 -18.363 -16.545 5.484 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -21.147 -15.586 4.714 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -20.541 -17.218 4.520 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -19.195 -14.767 6.976 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -17.878 -14.184 5.931 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -19.565 -13.755 5.559 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -21.971 -17.044 6.497 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -20.299 -17.434 6.968 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -20.916 -15.776 7.165 1.00 0.00 H new ATOM 53 N CYS A 5 -16.941 -13.790 3.337 1.00 0.00 N ATOM 54 CA CYS A 5 -15.593 -13.255 3.207 1.00 0.00 C ATOM 55 C CYS A 5 -14.959 -13.043 4.581 1.00 0.00 C ATOM 56 O CYS A 5 -13.732 -13.027 4.724 1.00 0.00 O ATOM 57 CB CYS A 5 -15.639 -11.938 2.425 1.00 0.00 C ATOM 58 SG CYS A 5 -14.024 -11.226 2.036 1.00 0.00 S ATOM 0 H CYS A 5 -17.678 -13.093 3.234 1.00 0.00 H new ATOM 0 HA CYS A 5 -14.978 -13.972 2.663 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -16.180 -12.104 1.494 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -16.211 -11.211 3.001 1.00 0.00 H new ATOM 0 HG CYS A 5 -13.156 -11.609 2.925 1.00 0.00 H new ATOM 64 N TRP A 6 -15.824 -12.884 5.586 1.00 0.00 N ATOM 65 CA TRP A 6 -15.413 -12.711 6.981 1.00 0.00 C ATOM 66 C TRP A 6 -14.563 -11.460 7.161 1.00 0.00 C ATOM 67 O TRP A 6 -13.715 -11.395 8.050 1.00 0.00 O ATOM 68 CB TRP A 6 -14.651 -13.939 7.486 1.00 0.00 C ATOM 69 CG TRP A 6 -15.515 -15.143 7.690 1.00 0.00 C ATOM 70 CD1 TRP A 6 -15.810 -16.108 6.774 1.00 0.00 C ATOM 71 CD2 TRP A 6 -16.189 -15.513 8.897 1.00 0.00 C ATOM 72 NE1 TRP A 6 -16.634 -17.053 7.334 1.00 0.00 N ATOM 73 CE2 TRP A 6 -16.879 -16.712 8.638 1.00 0.00 C ATOM 74 CE3 TRP A 6 -16.277 -14.948 10.171 1.00 0.00 C ATOM 75 CZ2 TRP A 6 -17.647 -17.352 9.606 1.00 0.00 C ATOM 76 CZ3 TRP A 6 -17.038 -15.585 11.130 1.00 0.00 C ATOM 77 CH2 TRP A 6 -17.712 -16.776 10.845 1.00 0.00 C ATOM 0 H TRP A 6 -16.835 -12.872 5.454 1.00 0.00 H new ATOM 0 HA TRP A 6 -16.321 -12.595 7.572 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -13.863 -14.185 6.774 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -14.162 -13.690 8.428 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -15.449 -16.127 5.756 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -17.004 -17.875 6.857 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -15.759 -14.029 10.402 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -18.172 -18.270 9.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -17.114 -15.156 12.118 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -18.296 -17.251 11.619 1.00 0.00 H new ATOM 88 N GLY A 7 -14.805 -10.463 6.325 1.00 0.00 N ATOM 89 CA GLY A 7 -14.022 -9.250 6.386 1.00 0.00 C ATOM 90 C GLY A 7 -14.787 -8.044 5.891 1.00 0.00 C ATOM 91 O GLY A 7 -15.137 -7.978 4.712 1.00 0.00 O ATOM 0 H GLY A 7 -15.529 -10.473 5.606 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.704 -9.078 7.414 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.118 -9.374 5.789 1.00 0.00 H new ATOM 95 N PRO A 8 -15.082 -7.076 6.775 1.00 0.00 N ATOM 96 CA PRO A 8 -15.744 -5.826 6.389 1.00 0.00 C ATOM 97 C PRO A 8 -14.870 -4.981 5.465 1.00 0.00 C ATOM 98 O PRO A 8 -15.367 -4.149 4.704 1.00 0.00 O ATOM 99 CB PRO A 8 -15.970 -5.098 7.721 1.00 0.00 C ATOM 100 CG PRO A 8 -15.805 -6.139 8.773 1.00 0.00 C ATOM 101 CD PRO A 8 -14.824 -7.131 8.222 1.00 0.00 C ATOM 0 HA PRO A 8 -16.665 -6.010 5.836 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -15.252 -4.289 7.853 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -16.964 -4.652 7.762 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -15.438 -5.701 9.701 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -16.757 -6.617 9.001 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -13.796 -6.858 8.460 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -14.990 -8.130 8.625 1.00 0.00 H new ATOM 109 N CYS A 9 -13.566 -5.206 5.538 1.00 0.00 N ATOM 110 CA CYS A 9 -12.617 -4.493 4.701 1.00 0.00 C ATOM 111 C CYS A 9 -12.697 -4.998 3.264 1.00 0.00 C ATOM 112 O CYS A 9 -12.579 -6.200 3.019 1.00 0.00 O ATOM 113 CB CYS A 9 -11.201 -4.673 5.245 1.00 0.00 C ATOM 114 SG CYS A 9 -11.002 -4.135 6.960 1.00 0.00 S ATOM 0 H CYS A 9 -13.141 -5.881 6.173 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.867 -3.432 4.712 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -10.924 -5.725 5.170 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -10.507 -4.115 4.616 1.00 0.00 H new ATOM 0 HG CYS A 9 -9.772 -4.327 7.335 1.00 0.00 H new ATOM 120 N PRO A 10 -12.924 -4.094 2.300 1.00 0.00 N ATOM 121 CA PRO A 10 -13.021 -4.461 0.885 1.00 0.00 C ATOM 122 C PRO A 10 -11.702 -5.009 0.347 1.00 0.00 C ATOM 123 O PRO A 10 -10.674 -4.327 0.367 1.00 0.00 O ATOM 124 CB PRO A 10 -13.381 -3.143 0.186 1.00 0.00 C ATOM 125 CG PRO A 10 -13.854 -2.235 1.267 1.00 0.00 C ATOM 126 CD PRO A 10 -13.112 -2.650 2.502 1.00 0.00 C ATOM 0 HA PRO A 10 -13.754 -5.251 0.719 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -12.517 -2.723 -0.329 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -14.156 -3.296 -0.565 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -13.650 -1.193 1.020 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -14.931 -2.324 1.409 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.160 -2.128 2.596 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -13.682 -2.439 3.407 1.00 0.00 H new ATOM 134 N THR A 11 -11.746 -6.241 -0.142 1.00 0.00 N ATOM 135 CA THR A 11 -10.561 -6.931 -0.621 1.00 0.00 C ATOM 136 C THR A 11 -10.001 -6.252 -1.868 1.00 0.00 C ATOM 137 O THR A 11 -8.786 -6.113 -2.020 1.00 0.00 O ATOM 138 CB THR A 11 -10.878 -8.403 -0.939 1.00 0.00 C ATOM 139 OG1 THR A 11 -11.581 -8.996 0.164 1.00 0.00 O ATOM 140 CG2 THR A 11 -9.603 -9.189 -1.211 1.00 0.00 C ATOM 0 H THR A 11 -12.604 -6.788 -0.217 1.00 0.00 H new ATOM 0 HA THR A 11 -9.813 -6.889 0.171 1.00 0.00 H new ATOM 0 HB THR A 11 -11.500 -8.434 -1.833 1.00 0.00 H new ATOM 0 HG1 THR A 11 -11.783 -9.933 -0.042 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.855 -10.226 -1.433 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.081 -8.752 -2.062 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.959 -9.152 -0.333 1.00 0.00 H new ATOM 148 N ALA A 12 -10.894 -5.812 -2.746 1.00 0.00 N ATOM 149 CA ALA A 12 -10.490 -5.147 -3.978 1.00 0.00 C ATOM 150 C ALA A 12 -9.876 -3.781 -3.687 1.00 0.00 C ATOM 151 O ALA A 12 -9.051 -3.281 -4.452 1.00 0.00 O ATOM 152 CB ALA A 12 -11.674 -5.012 -4.922 1.00 0.00 C ATOM 0 H ALA A 12 -11.903 -5.904 -2.627 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.730 -5.761 -4.461 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.355 -4.513 -5.837 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.061 -6.002 -5.164 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.457 -4.424 -4.442 1.00 0.00 H new ATOM 158 N PHE A 13 -10.274 -3.183 -2.573 1.00 0.00 N ATOM 159 CA PHE A 13 -9.738 -1.890 -2.171 1.00 0.00 C ATOM 160 C PHE A 13 -8.303 -2.041 -1.679 1.00 0.00 C ATOM 161 O PHE A 13 -7.475 -1.149 -1.859 1.00 0.00 O ATOM 162 CB PHE A 13 -10.615 -1.267 -1.085 1.00 0.00 C ATOM 163 CG PHE A 13 -10.233 0.139 -0.726 1.00 0.00 C ATOM 164 CD1 PHE A 13 -10.410 1.168 -1.635 1.00 0.00 C ATOM 165 CD2 PHE A 13 -9.708 0.432 0.520 1.00 0.00 C ATOM 166 CE1 PHE A 13 -10.068 2.465 -1.309 1.00 0.00 C ATOM 167 CE2 PHE A 13 -9.363 1.725 0.854 1.00 0.00 C ATOM 168 CZ PHE A 13 -9.543 2.745 -0.062 1.00 0.00 C ATOM 0 H PHE A 13 -10.966 -3.572 -1.932 1.00 0.00 H new ATOM 0 HA PHE A 13 -9.737 -1.228 -3.037 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -11.652 -1.277 -1.420 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.563 -1.887 -0.190 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -10.820 0.953 -2.611 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.567 -0.361 1.240 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.210 3.259 -2.027 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.953 1.940 1.830 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.274 3.758 0.197 1.00 0.00 H new ATOM 178 N ARG A 14 -7.997 -3.194 -1.091 1.00 0.00 N ATOM 179 CA ARG A 14 -6.650 -3.459 -0.594 1.00 0.00 C ATOM 180 C ARG A 14 -5.700 -3.771 -1.747 1.00 0.00 C ATOM 181 O ARG A 14 -4.503 -3.977 -1.545 1.00 0.00 O ATOM 182 CB ARG A 14 -6.644 -4.607 0.419 1.00 0.00 C ATOM 183 CG ARG A 14 -7.501 -4.350 1.652 1.00 0.00 C ATOM 184 CD ARG A 14 -7.055 -5.201 2.834 1.00 0.00 C ATOM 185 NE ARG A 14 -5.718 -4.822 3.298 1.00 0.00 N ATOM 186 CZ ARG A 14 -5.034 -5.473 4.240 1.00 0.00 C ATOM 187 NH1 ARG A 14 -5.542 -6.556 4.812 1.00 0.00 N ATOM 188 NH2 ARG A 14 -3.835 -5.036 4.606 1.00 0.00 N ATOM 0 H ARG A 14 -8.659 -3.956 -0.947 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.305 -2.558 -0.088 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.996 -5.514 -0.073 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.618 -4.794 0.735 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.445 -3.295 1.921 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.544 -4.565 1.422 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.768 -5.092 3.651 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.057 -6.253 2.547 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.281 -4.005 2.872 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.462 -6.897 4.532 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.013 -7.048 5.532 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.439 -4.205 4.167 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.309 -5.532 5.326 1.00 0.00 H new ATOM 202 N GLN A 15 -6.242 -3.805 -2.958 1.00 0.00 N ATOM 203 CA GLN A 15 -5.433 -3.972 -4.156 1.00 0.00 C ATOM 204 C GLN A 15 -4.765 -2.645 -4.504 1.00 0.00 C ATOM 205 O GLN A 15 -3.792 -2.593 -5.255 1.00 0.00 O ATOM 206 CB GLN A 15 -6.299 -4.455 -5.321 1.00 0.00 C ATOM 207 CG GLN A 15 -5.510 -4.847 -6.558 1.00 0.00 C ATOM 208 CD GLN A 15 -6.402 -5.229 -7.722 1.00 0.00 C ATOM 209 OE1 GLN A 15 -6.766 -4.391 -8.543 1.00 0.00 O ATOM 210 NE2 GLN A 15 -6.769 -6.495 -7.794 1.00 0.00 N ATOM 0 H GLN A 15 -7.243 -3.719 -3.135 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.665 -4.723 -3.969 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.887 -5.311 -4.992 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.004 -3.667 -5.587 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.869 -4.016 -6.854 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.856 -5.685 -6.317 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.445 -7.161 -7.092 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.376 -6.808 -8.551 1.00 0.00 H new ATOM 219 N ILE A 16 -5.301 -1.568 -3.943 1.00 0.00 N ATOM 220 CA ILE A 16 -4.727 -0.244 -4.123 1.00 0.00 C ATOM 221 C ILE A 16 -3.643 -0.007 -3.078 1.00 0.00 C ATOM 222 O ILE A 16 -2.658 0.698 -3.320 1.00 0.00 O ATOM 223 CB ILE A 16 -5.802 0.864 -4.007 1.00 0.00 C ATOM 224 CG1 ILE A 16 -6.929 0.625 -5.022 1.00 0.00 C ATOM 225 CG2 ILE A 16 -5.177 2.240 -4.213 1.00 0.00 C ATOM 226 CD1 ILE A 16 -8.026 1.670 -4.972 1.00 0.00 C ATOM 0 H ILE A 16 -6.136 -1.588 -3.357 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.299 -0.200 -5.124 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.228 0.829 -3.004 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.504 0.605 -6.026 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.366 -0.357 -4.841 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -5.948 3.006 -4.128 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -4.412 2.409 -3.455 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.724 2.289 -5.203 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.786 1.435 -5.717 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.479 1.675 -3.980 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.603 2.652 -5.183 1.00 0.00 H new ATOM 238 N GLY A 17 -3.828 -0.628 -1.917 1.00 0.00 N ATOM 239 CA GLY A 17 -2.891 -0.476 -0.827 1.00 0.00 C ATOM 240 C GLY A 17 -2.988 0.895 -0.201 1.00 0.00 C ATOM 241 O GLY A 17 -4.072 1.474 -0.129 1.00 0.00 O ATOM 0 H GLY A 17 -4.619 -1.239 -1.714 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.084 -1.237 -0.071 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.877 -0.640 -1.192 1.00 0.00 H new ATOM 245 N ASN A 18 -1.864 1.420 0.253 1.00 0.00 N ATOM 246 CA ASN A 18 -1.825 2.769 0.790 1.00 0.00 C ATOM 247 C ASN A 18 -0.975 3.656 -0.109 1.00 0.00 C ATOM 248 O ASN A 18 -1.502 4.434 -0.907 1.00 0.00 O ATOM 249 CB ASN A 18 -1.279 2.783 2.224 1.00 0.00 C ATOM 250 CG ASN A 18 -2.159 2.036 3.217 1.00 0.00 C ATOM 251 OD1 ASN A 18 -1.665 1.478 4.199 1.00 0.00 O ATOM 252 ND2 ASN A 18 -3.465 2.014 2.980 1.00 0.00 N ATOM 0 H ASN A 18 -0.967 0.934 0.261 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.844 3.156 0.820 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.283 2.341 2.229 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.171 3.817 2.553 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.091 1.525 3.620 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.842 2.486 2.158 1.00 0.00 H new ATOM 259 N CYS A 19 0.338 3.505 -0.008 1.00 0.00 N ATOM 260 CA CYS A 19 1.263 4.280 -0.821 1.00 0.00 C ATOM 261 C CYS A 19 2.476 3.437 -1.206 1.00 0.00 C ATOM 262 O CYS A 19 3.590 3.689 -0.749 1.00 0.00 O ATOM 263 CB CYS A 19 1.718 5.538 -0.073 1.00 0.00 C ATOM 264 SG CYS A 19 0.388 6.707 0.296 1.00 0.00 S ATOM 0 H CYS A 19 0.788 2.850 0.632 1.00 0.00 H new ATOM 0 HA CYS A 19 0.742 4.582 -1.729 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.193 5.239 0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.477 6.046 -0.668 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.723 6.279 -0.225 1.00 0.00 H new ATOM 270 N GLY A 20 2.256 2.434 -2.041 1.00 0.00 N ATOM 271 CA GLY A 20 3.357 1.615 -2.514 1.00 0.00 C ATOM 272 C GLY A 20 3.430 0.268 -1.828 1.00 0.00 C ATOM 273 O GLY A 20 4.515 -0.287 -1.659 1.00 0.00 O ATOM 0 H GLY A 20 1.338 2.171 -2.400 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.255 1.464 -3.589 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.294 2.149 -2.355 1.00 0.00 H new ATOM 277 N ARG A 21 2.281 -0.259 -1.435 1.00 0.00 N ATOM 278 CA ARG A 21 2.223 -1.581 -0.829 1.00 0.00 C ATOM 279 C ARG A 21 2.035 -2.630 -1.913 1.00 0.00 C ATOM 280 O ARG A 21 2.676 -3.678 -1.905 1.00 0.00 O ATOM 281 CB ARG A 21 1.077 -1.673 0.185 1.00 0.00 C ATOM 282 CG ARG A 21 1.025 -3.004 0.913 1.00 0.00 C ATOM 283 CD ARG A 21 -0.121 -3.059 1.909 1.00 0.00 C ATOM 284 NE ARG A 21 -0.093 -4.292 2.695 1.00 0.00 N ATOM 285 CZ ARG A 21 -1.025 -5.244 2.644 1.00 0.00 C ATOM 286 NH1 ARG A 21 -2.059 -5.135 1.815 1.00 0.00 N ATOM 287 NH2 ARG A 21 -0.909 -6.316 3.415 1.00 0.00 N ATOM 0 H ARG A 21 1.378 0.207 -1.524 1.00 0.00 H new ATOM 0 HA ARG A 21 3.160 -1.759 -0.302 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.182 -0.871 0.916 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.131 -1.512 -0.331 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.915 -3.811 0.188 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.968 -3.170 1.434 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.065 -2.200 2.577 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.070 -2.987 1.377 1.00 0.00 H new ATOM 0 HE ARG A 21 0.695 -4.434 3.327 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.144 -4.318 1.211 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.767 -5.869 1.783 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.110 -6.409 4.042 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.619 -7.048 3.381 1.00 0.00 H new ATOM 301 N PHE A 22 1.153 -2.327 -2.851 1.00 0.00 N ATOM 302 CA PHE A 22 0.882 -3.214 -3.964 1.00 0.00 C ATOM 303 C PHE A 22 1.801 -2.857 -5.119 1.00 0.00 C ATOM 304 O PHE A 22 2.053 -1.675 -5.372 1.00 0.00 O ATOM 305 CB PHE A 22 -0.584 -3.086 -4.386 1.00 0.00 C ATOM 306 CG PHE A 22 -1.026 -4.109 -5.390 1.00 0.00 C ATOM 307 CD1 PHE A 22 -0.982 -3.836 -6.747 1.00 0.00 C ATOM 308 CD2 PHE A 22 -1.493 -5.343 -4.973 1.00 0.00 C ATOM 309 CE1 PHE A 22 -1.394 -4.777 -7.670 1.00 0.00 C ATOM 310 CE2 PHE A 22 -1.906 -6.288 -5.890 1.00 0.00 C ATOM 311 CZ PHE A 22 -1.857 -6.005 -7.242 1.00 0.00 C ATOM 0 H PHE A 22 0.609 -1.464 -2.861 1.00 0.00 H new ATOM 0 HA PHE A 22 1.065 -4.247 -3.667 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.214 -3.167 -3.500 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.745 -2.092 -4.802 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.621 -2.876 -7.087 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.535 -5.569 -3.918 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.354 -4.552 -8.726 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.267 -7.248 -5.551 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.180 -6.743 -7.962 1.00 0.00 H new ATOM 321 N ARG A 23 2.307 -3.857 -5.818 1.00 0.00 N ATOM 322 CA ARG A 23 3.221 -3.601 -6.913 1.00 0.00 C ATOM 323 C ARG A 23 2.442 -3.392 -8.198 1.00 0.00 C ATOM 324 O ARG A 23 2.218 -4.325 -8.973 1.00 0.00 O ATOM 325 CB ARG A 23 4.229 -4.742 -7.076 1.00 0.00 C ATOM 326 CG ARG A 23 5.050 -5.021 -5.824 1.00 0.00 C ATOM 327 CD ARG A 23 5.735 -3.764 -5.300 1.00 0.00 C ATOM 328 NE ARG A 23 6.477 -4.025 -4.069 1.00 0.00 N ATOM 329 CZ ARG A 23 6.974 -3.074 -3.279 1.00 0.00 C ATOM 330 NH1 ARG A 23 6.805 -1.793 -3.578 1.00 0.00 N ATOM 331 NH2 ARG A 23 7.636 -3.407 -2.182 1.00 0.00 N ATOM 0 H ARG A 23 2.103 -4.842 -5.649 1.00 0.00 H new ATOM 0 HA ARG A 23 3.782 -2.695 -6.684 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.694 -5.649 -7.358 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.905 -4.502 -7.897 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.402 -5.431 -5.049 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.802 -5.779 -6.045 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.415 -3.377 -6.059 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.988 -2.992 -5.117 1.00 0.00 H new ATOM 0 HE ARG A 23 6.624 -4.997 -3.797 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.291 -1.529 -4.419 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.189 -1.072 -2.967 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.765 -4.390 -1.943 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.017 -2.680 -1.576 1.00 0.00 H new ATOM 345 N VAL A 24 2.055 -2.149 -8.426 1.00 0.00 N ATOM 346 CA VAL A 24 1.275 -1.787 -9.594 1.00 0.00 C ATOM 347 C VAL A 24 2.128 -1.906 -10.845 1.00 0.00 C ATOM 348 O VAL A 24 1.659 -2.352 -11.883 1.00 0.00 O ATOM 349 CB VAL A 24 0.716 -0.351 -9.479 1.00 0.00 C ATOM 350 CG1 VAL A 24 -0.122 0.014 -10.696 1.00 0.00 C ATOM 351 CG2 VAL A 24 -0.101 -0.198 -8.204 1.00 0.00 C ATOM 0 H VAL A 24 2.272 -1.366 -7.809 1.00 0.00 H new ATOM 0 HA VAL A 24 0.432 -2.475 -9.658 1.00 0.00 H new ATOM 0 HB VAL A 24 1.562 0.335 -9.437 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.501 1.030 -10.585 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.494 -0.048 -11.593 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.959 -0.678 -10.782 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.487 0.819 -8.139 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.933 -0.902 -8.219 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.531 -0.402 -7.340 1.00 0.00 H new ATOM 361 N ARG A 25 3.397 -1.537 -10.721 1.00 0.00 N ATOM 362 CA ARG A 25 4.335 -1.615 -11.835 1.00 0.00 C ATOM 363 C ARG A 25 4.411 -3.043 -12.368 1.00 0.00 C ATOM 364 O ARG A 25 4.247 -3.284 -13.565 1.00 0.00 O ATOM 365 CB ARG A 25 5.726 -1.155 -11.388 1.00 0.00 C ATOM 366 CG ARG A 25 5.768 0.275 -10.867 1.00 0.00 C ATOM 367 CD ARG A 25 5.466 1.293 -11.959 1.00 0.00 C ATOM 368 NE ARG A 25 5.379 2.652 -11.426 1.00 0.00 N ATOM 369 CZ ARG A 25 5.498 3.752 -12.163 1.00 0.00 C ATOM 370 NH1 ARG A 25 5.786 3.668 -13.459 1.00 0.00 N ATOM 371 NH2 ARG A 25 5.358 4.943 -11.596 1.00 0.00 N ATOM 0 H ARG A 25 3.802 -1.179 -9.856 1.00 0.00 H new ATOM 0 HA ARG A 25 3.981 -0.960 -12.631 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.086 -1.826 -10.608 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.415 -1.245 -12.228 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.046 0.387 -10.058 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.753 0.478 -10.445 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.244 1.251 -12.721 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.527 1.034 -12.448 1.00 0.00 H new ATOM 0 HE ARG A 25 5.217 2.763 -10.425 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.917 2.755 -13.894 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.876 4.517 -14.018 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.160 5.013 -10.598 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.449 5.789 -12.158 1.00 0.00 H new ATOM 385 N CYS A 26 4.626 -3.985 -11.459 1.00 0.00 N ATOM 386 CA CYS A 26 4.782 -5.388 -11.819 1.00 0.00 C ATOM 387 C CYS A 26 3.471 -5.979 -12.334 1.00 0.00 C ATOM 388 O CYS A 26 3.461 -6.734 -13.308 1.00 0.00 O ATOM 389 CB CYS A 26 5.274 -6.179 -10.607 1.00 0.00 C ATOM 390 SG CYS A 26 6.724 -5.453 -9.808 1.00 0.00 S ATOM 0 H CYS A 26 4.697 -3.800 -10.458 1.00 0.00 H new ATOM 0 HA CYS A 26 5.517 -5.455 -12.621 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.466 -6.251 -9.879 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.513 -7.195 -10.920 1.00 0.00 H new ATOM 0 HG CYS A 26 7.071 -6.185 -8.791 1.00 0.00 H new ATOM 396 N CYS A 27 2.369 -5.623 -11.691 1.00 0.00 N ATOM 397 CA CYS A 27 1.066 -6.163 -12.057 1.00 0.00 C ATOM 398 C CYS A 27 0.579 -5.569 -13.379 1.00 0.00 C ATOM 399 O CYS A 27 -0.156 -6.217 -14.128 1.00 0.00 O ATOM 400 CB CYS A 27 0.047 -5.891 -10.945 1.00 0.00 C ATOM 401 SG CYS A 27 -1.533 -6.740 -11.161 1.00 0.00 S ATOM 0 H CYS A 27 2.350 -4.963 -10.914 1.00 0.00 H new ATOM 0 HA CYS A 27 1.169 -7.240 -12.186 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.480 -6.191 -9.990 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.135 -4.818 -10.890 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.322 -6.447 -10.170 1.00 0.00 H new ATOM 407 N ARG A 28 1.004 -4.344 -13.670 1.00 0.00 N ATOM 408 CA ARG A 28 0.571 -3.649 -14.876 1.00 0.00 C ATOM 409 C ARG A 28 1.293 -4.192 -16.104 1.00 0.00 C ATOM 410 O ARG A 28 0.675 -4.423 -17.143 1.00 0.00 O ATOM 411 CB ARG A 28 0.814 -2.141 -14.741 1.00 0.00 C ATOM 412 CG ARG A 28 0.222 -1.314 -15.870 1.00 0.00 C ATOM 413 CD ARG A 28 0.383 0.176 -15.610 1.00 0.00 C ATOM 414 NE ARG A 28 1.788 0.578 -15.551 1.00 0.00 N ATOM 415 CZ ARG A 28 2.194 1.814 -15.261 1.00 0.00 C ATOM 416 NH1 ARG A 28 1.308 2.746 -14.936 1.00 0.00 N ATOM 417 NH2 ARG A 28 3.488 2.114 -15.272 1.00 0.00 N ATOM 0 H ARG A 28 1.649 -3.812 -13.086 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.498 -3.822 -15.002 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.393 -1.799 -13.795 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.888 -1.959 -14.696 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.710 -1.576 -16.809 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.835 -1.553 -15.982 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.121 0.737 -16.397 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.107 0.434 -14.671 1.00 0.00 H new ATOM 0 HE ARG A 28 2.498 -0.128 -15.743 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.314 2.517 -14.908 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.620 3.691 -14.714 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.176 1.397 -15.503 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.794 3.061 -15.049 1.00 0.00 H new ATOM 431 N ILE A 29 2.601 -4.401 -15.983 1.00 0.00 N ATOM 432 CA ILE A 29 3.378 -4.940 -17.091 1.00 0.00 C ATOM 433 C ILE A 29 3.048 -6.418 -17.295 1.00 0.00 C ATOM 434 O ILE A 29 2.998 -6.897 -18.429 1.00 0.00 O ATOM 435 CB ILE A 29 4.907 -4.750 -16.887 1.00 0.00 C ATOM 436 CG1 ILE A 29 5.681 -5.246 -18.117 1.00 0.00 C ATOM 437 CG2 ILE A 29 5.385 -5.467 -15.629 1.00 0.00 C ATOM 438 CD1 ILE A 29 7.181 -5.063 -18.010 1.00 0.00 C ATOM 0 H ILE A 29 3.139 -4.207 -15.138 1.00 0.00 H new ATOM 0 HA ILE A 29 3.102 -4.380 -17.985 1.00 0.00 H new ATOM 0 HB ILE A 29 5.100 -3.685 -16.762 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.463 -6.303 -18.270 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.322 -4.716 -18.999 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.458 -5.318 -15.511 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.864 -5.064 -14.760 1.00 0.00 H new ATOM 0 HG23 ILE A 29 5.175 -6.533 -15.716 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.659 -5.437 -18.916 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.411 -4.004 -17.889 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.554 -5.616 -17.148 1.00 0.00 H new ATOM 450 N ARG A 30 2.798 -7.111 -16.182 1.00 0.00 N ATOM 451 CA ARG A 30 2.410 -8.524 -16.184 1.00 0.00 C ATOM 452 C ARG A 30 3.464 -9.372 -16.897 1.00 0.00 C ATOM 453 O ARG A 30 4.434 -9.790 -16.230 1.00 0.00 O ATOM 454 CB ARG A 30 1.023 -8.700 -16.824 1.00 0.00 C ATOM 455 CG ARG A 30 0.241 -9.904 -16.305 1.00 0.00 C ATOM 456 CD ARG A 30 0.744 -11.215 -16.890 1.00 0.00 C ATOM 457 NE ARG A 30 0.535 -11.287 -18.335 1.00 0.00 N ATOM 458 CZ ARG A 30 1.089 -12.202 -19.123 1.00 0.00 C ATOM 459 NH1 ARG A 30 1.883 -13.132 -18.608 1.00 0.00 N ATOM 460 NH2 ARG A 30 0.844 -12.192 -20.427 1.00 0.00 N ATOM 461 OXT ARG A 30 3.333 -9.612 -18.118 1.00 0.00 O ATOM 0 H ARG A 30 2.859 -6.706 -15.248 1.00 0.00 H new ATOM 0 HA ARG A 30 2.349 -8.870 -15.152 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.437 -7.798 -16.648 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.143 -8.797 -17.903 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.315 -9.942 -15.218 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.814 -9.781 -16.548 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.806 -11.325 -16.672 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.231 -12.047 -16.408 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.074 -10.591 -18.765 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.069 -13.145 -17.605 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.307 -13.834 -19.215 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.230 -11.481 -20.825 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.270 -12.895 -21.031 1.00 0.00 H new TER 475 ARG A 30