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= 0.49 K(o=0.49,f=-5.3!) USER MOD Single : A 1 ASN N :NH3+ 170:sc= 1.92 (180deg=1.58) USER MOD Single : A 5 CYS SG : rot -140:sc= 0.605 USER MOD Single : A 9 CYS SG : rot 39:sc= -0.0718 USER MOD Single : A 11 THR OG1 : rot -100:sc= 0.947 USER MOD Single : A 15 GLN : amide:sc= 0.464 K(o=0.46,f=-0.085) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 19 CYS SG : rot 180:sc= 0.0895 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 CYS SG : rot -26:sc= 0.0634 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -16.935 -10.614 1.182 1.00 0.00 N ATOM 2 CA ASN A 1 -15.468 -10.749 1.009 1.00 0.00 C ATOM 3 C ASN A 1 -15.160 -11.629 -0.192 1.00 0.00 C ATOM 4 O ASN A 1 -15.719 -12.718 -0.331 1.00 0.00 O ATOM 5 CB ASN A 1 -14.838 -11.341 2.271 1.00 0.00 C ATOM 6 CG ASN A 1 -15.020 -10.448 3.483 1.00 0.00 C ATOM 7 OD1 ASN A 1 -15.992 -9.699 3.576 1.00 0.00 O ATOM 8 ND2 ASN A 1 -14.095 -10.524 4.422 1.00 0.00 N ATOM 0 H1 ASN A 1 -17.136 -10.157 2.094 1.00 0.00 H new ATOM 0 H2 ASN A 1 -17.324 -10.034 0.411 1.00 0.00 H new ATOM 0 H3 ASN A 1 -17.375 -11.556 1.162 1.00 0.00 H new ATOM 0 HA ASN A 1 -15.044 -9.759 0.837 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -15.282 -12.316 2.472 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -13.774 -11.504 2.100 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -14.172 -9.949 5.261 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -13.304 -11.157 4.308 1.00 0.00 H new ATOM 17 N GLY A 2 -14.275 -11.160 -1.063 1.00 0.00 N ATOM 18 CA GLY A 2 -13.959 -11.901 -2.269 1.00 0.00 C ATOM 19 C GLY A 2 -14.928 -11.593 -3.390 1.00 0.00 C ATOM 20 O GLY A 2 -14.683 -10.695 -4.198 1.00 0.00 O ATOM 0 H GLY A 2 -13.771 -10.280 -0.956 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -12.945 -11.659 -2.589 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -13.979 -12.970 -2.055 1.00 0.00 H new ATOM 24 N ALA A 3 -16.040 -12.323 -3.433 1.00 0.00 N ATOM 25 CA ALA A 3 -17.069 -12.086 -4.437 1.00 0.00 C ATOM 26 C ALA A 3 -17.735 -10.739 -4.191 1.00 0.00 C ATOM 27 O ALA A 3 -17.900 -9.931 -5.108 1.00 0.00 O ATOM 28 CB ALA A 3 -18.099 -13.206 -4.425 1.00 0.00 C ATOM 0 H ALA A 3 -16.250 -13.082 -2.785 1.00 0.00 H new ATOM 0 HA ALA A 3 -16.601 -12.070 -5.421 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -18.859 -13.010 -5.182 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -17.608 -14.155 -4.641 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -18.570 -13.257 -3.443 1.00 0.00 H new ATOM 34 N ILE A 4 -18.113 -10.507 -2.946 1.00 0.00 N ATOM 35 CA ILE A 4 -18.625 -9.215 -2.529 1.00 0.00 C ATOM 36 C ILE A 4 -17.500 -8.429 -1.871 1.00 0.00 C ATOM 37 O ILE A 4 -17.095 -8.732 -0.749 1.00 0.00 O ATOM 38 CB ILE A 4 -19.807 -9.360 -1.539 1.00 0.00 C ATOM 39 CG1 ILE A 4 -20.939 -10.184 -2.171 1.00 0.00 C ATOM 40 CG2 ILE A 4 -20.319 -7.991 -1.100 1.00 0.00 C ATOM 41 CD1 ILE A 4 -21.536 -9.560 -3.419 1.00 0.00 C ATOM 0 H ILE A 4 -18.074 -11.203 -2.202 1.00 0.00 H new ATOM 0 HA ILE A 4 -18.994 -8.690 -3.410 1.00 0.00 H new ATOM 0 HB ILE A 4 -19.449 -9.887 -0.654 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -20.558 -11.175 -2.419 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -21.729 -10.322 -1.433 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -21.149 -8.119 -0.405 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -19.515 -7.442 -0.609 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -20.659 -7.433 -1.972 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -22.328 -10.203 -3.804 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -21.949 -8.582 -3.174 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -20.760 -9.447 -4.176 1.00 0.00 H new ATOM 53 N CYS A 5 -16.973 -7.448 -2.583 1.00 0.00 N ATOM 54 CA CYS A 5 -15.827 -6.688 -2.102 1.00 0.00 C ATOM 55 C CYS A 5 -16.239 -5.677 -1.039 1.00 0.00 C ATOM 56 O CYS A 5 -15.510 -5.448 -0.074 1.00 0.00 O ATOM 57 CB CYS A 5 -15.141 -5.970 -3.266 1.00 0.00 C ATOM 58 SG CYS A 5 -13.678 -5.027 -2.787 1.00 0.00 S ATOM 0 H CYS A 5 -17.319 -7.157 -3.497 1.00 0.00 H new ATOM 0 HA CYS A 5 -15.127 -7.391 -1.650 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -14.856 -6.707 -4.017 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -15.857 -5.296 -3.737 1.00 0.00 H new ATOM 0 HG CYS A 5 -13.653 -3.903 -3.440 1.00 0.00 H new ATOM 64 N TRP A 6 -17.412 -5.092 -1.210 1.00 0.00 N ATOM 65 CA TRP A 6 -17.865 -4.034 -0.324 1.00 0.00 C ATOM 66 C TRP A 6 -18.451 -4.612 0.958 1.00 0.00 C ATOM 67 O TRP A 6 -19.389 -5.412 0.922 1.00 0.00 O ATOM 68 CB TRP A 6 -18.890 -3.149 -1.039 1.00 0.00 C ATOM 69 CG TRP A 6 -18.359 -2.553 -2.307 1.00 0.00 C ATOM 70 CD1 TRP A 6 -18.676 -2.918 -3.584 1.00 0.00 C ATOM 71 CD2 TRP A 6 -17.404 -1.489 -2.419 1.00 0.00 C ATOM 72 NE1 TRP A 6 -17.977 -2.150 -4.480 1.00 0.00 N ATOM 73 CE2 TRP A 6 -17.191 -1.265 -3.791 1.00 0.00 C ATOM 74 CE3 TRP A 6 -16.711 -0.706 -1.495 1.00 0.00 C ATOM 75 CZ2 TRP A 6 -16.311 -0.291 -4.258 1.00 0.00 C ATOM 76 CZ3 TRP A 6 -15.840 0.259 -1.960 1.00 0.00 C ATOM 77 CH2 TRP A 6 -15.647 0.459 -3.329 1.00 0.00 C ATOM 0 H TRP A 6 -18.068 -5.332 -1.954 1.00 0.00 H new ATOM 0 HA TRP A 6 -17.006 -3.421 -0.052 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -19.778 -3.739 -1.265 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -19.201 -2.348 -0.369 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -19.375 -3.697 -3.850 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -18.033 -2.226 -5.496 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -16.854 -0.852 -0.434 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -16.159 -0.135 -5.316 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -15.298 0.870 -1.253 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -14.959 1.222 -3.660 1.00 0.00 H new ATOM 88 N GLY A 7 -17.890 -4.205 2.087 1.00 0.00 N ATOM 89 CA GLY A 7 -18.329 -4.712 3.368 1.00 0.00 C ATOM 90 C GLY A 7 -17.461 -4.210 4.502 1.00 0.00 C ATOM 91 O GLY A 7 -17.068 -3.042 4.507 1.00 0.00 O ATOM 0 H GLY A 7 -17.131 -3.526 2.137 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -19.362 -4.412 3.542 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.311 -5.802 3.352 1.00 0.00 H new ATOM 95 N PRO A 8 -17.146 -5.067 5.483 1.00 0.00 N ATOM 96 CA PRO A 8 -16.273 -4.701 6.602 1.00 0.00 C ATOM 97 C PRO A 8 -14.842 -4.429 6.145 1.00 0.00 C ATOM 98 O PRO A 8 -14.169 -3.532 6.660 1.00 0.00 O ATOM 99 CB PRO A 8 -16.314 -5.931 7.520 1.00 0.00 C ATOM 100 CG PRO A 8 -17.489 -6.728 7.067 1.00 0.00 C ATOM 101 CD PRO A 8 -17.631 -6.451 5.599 1.00 0.00 C ATOM 0 HA PRO A 8 -16.604 -3.784 7.090 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -15.394 -6.510 7.442 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -16.418 -5.638 8.565 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -17.334 -7.791 7.251 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -18.390 -6.439 7.608 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -17.038 -7.140 4.998 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -18.665 -6.547 5.267 1.00 0.00 H new ATOM 109 N CYS A 9 -14.394 -5.201 5.169 1.00 0.00 N ATOM 110 CA CYS A 9 -13.051 -5.065 4.630 1.00 0.00 C ATOM 111 C CYS A 9 -13.064 -5.336 3.127 1.00 0.00 C ATOM 112 O CYS A 9 -13.333 -6.459 2.695 1.00 0.00 O ATOM 113 CB CYS A 9 -12.095 -6.025 5.346 1.00 0.00 C ATOM 114 SG CYS A 9 -12.682 -7.735 5.408 1.00 0.00 S ATOM 0 H CYS A 9 -14.948 -5.936 4.730 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.701 -4.046 4.796 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -11.128 -6.001 4.843 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -11.934 -5.670 6.364 1.00 0.00 H new ATOM 0 HG CYS A 9 -13.254 -8.039 4.281 1.00 0.00 H new ATOM 120 N PRO A 10 -12.806 -4.305 2.310 1.00 0.00 N ATOM 121 CA PRO A 10 -12.816 -4.431 0.854 1.00 0.00 C ATOM 122 C PRO A 10 -11.632 -5.246 0.341 1.00 0.00 C ATOM 123 O PRO A 10 -10.473 -4.887 0.552 1.00 0.00 O ATOM 124 CB PRO A 10 -12.728 -2.985 0.349 1.00 0.00 C ATOM 125 CG PRO A 10 -12.908 -2.117 1.549 1.00 0.00 C ATOM 126 CD PRO A 10 -12.485 -2.939 2.733 1.00 0.00 C ATOM 0 HA PRO A 10 -13.705 -4.955 0.504 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.766 -2.796 -0.128 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.498 -2.785 -0.396 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -12.305 -1.213 1.468 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -13.946 -1.800 1.647 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.423 -2.821 2.949 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -13.027 -2.657 3.636 1.00 0.00 H new ATOM 134 N THR A 11 -11.937 -6.336 -0.347 1.00 0.00 N ATOM 135 CA THR A 11 -10.923 -7.249 -0.855 1.00 0.00 C ATOM 136 C THR A 11 -10.065 -6.581 -1.934 1.00 0.00 C ATOM 137 O THR A 11 -8.859 -6.824 -2.033 1.00 0.00 O ATOM 138 CB THR A 11 -11.590 -8.514 -1.430 1.00 0.00 C ATOM 139 OG1 THR A 11 -12.553 -9.015 -0.487 1.00 0.00 O ATOM 140 CG2 THR A 11 -10.560 -9.595 -1.725 1.00 0.00 C ATOM 0 H THR A 11 -12.893 -6.613 -0.569 1.00 0.00 H new ATOM 0 HA THR A 11 -10.274 -7.526 -0.024 1.00 0.00 H new ATOM 0 HB THR A 11 -12.082 -8.248 -2.365 1.00 0.00 H new ATOM 0 HG1 THR A 11 -12.164 -9.765 0.011 1.00 0.00 H new ATOM 0 HG21 THR A 11 -11.061 -10.474 -2.129 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.839 -9.222 -2.452 1.00 0.00 H new ATOM 0 HG23 THR A 11 -10.041 -9.864 -0.805 1.00 0.00 H new ATOM 148 N ALA A 12 -10.692 -5.726 -2.732 1.00 0.00 N ATOM 149 CA ALA A 12 -9.997 -5.025 -3.805 1.00 0.00 C ATOM 150 C ALA A 12 -9.137 -3.893 -3.255 1.00 0.00 C ATOM 151 O ALA A 12 -8.211 -3.421 -3.921 1.00 0.00 O ATOM 152 CB ALA A 12 -10.993 -4.489 -4.820 1.00 0.00 C ATOM 0 H ALA A 12 -11.684 -5.501 -2.656 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.339 -5.737 -4.302 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.458 -3.968 -5.614 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.560 -5.317 -5.246 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -11.676 -3.797 -4.328 1.00 0.00 H new ATOM 158 N PHE A 13 -9.435 -3.471 -2.030 1.00 0.00 N ATOM 159 CA PHE A 13 -8.682 -2.408 -1.370 1.00 0.00 C ATOM 160 C PHE A 13 -7.241 -2.845 -1.113 1.00 0.00 C ATOM 161 O PHE A 13 -6.352 -2.014 -0.927 1.00 0.00 O ATOM 162 CB PHE A 13 -9.373 -1.999 -0.064 1.00 0.00 C ATOM 163 CG PHE A 13 -8.606 -1.008 0.762 1.00 0.00 C ATOM 164 CD1 PHE A 13 -8.378 0.276 0.297 1.00 0.00 C ATOM 165 CD2 PHE A 13 -8.116 -1.365 2.007 1.00 0.00 C ATOM 166 CE1 PHE A 13 -7.672 1.184 1.061 1.00 0.00 C ATOM 167 CE2 PHE A 13 -7.410 -0.462 2.773 1.00 0.00 C ATOM 168 CZ PHE A 13 -7.186 0.814 2.300 1.00 0.00 C ATOM 0 H PHE A 13 -10.198 -3.852 -1.470 1.00 0.00 H new ATOM 0 HA PHE A 13 -8.655 -1.541 -2.030 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -10.349 -1.577 -0.301 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.549 -2.893 0.535 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.755 0.570 -0.671 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.289 -2.363 2.382 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.500 2.184 0.690 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.033 -0.753 3.742 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.632 1.523 2.897 1.00 0.00 H new ATOM 178 N ARG A 14 -7.007 -4.150 -1.128 1.00 0.00 N ATOM 179 CA ARG A 14 -5.662 -4.685 -0.980 1.00 0.00 C ATOM 180 C ARG A 14 -4.799 -4.269 -2.173 1.00 0.00 C ATOM 181 O ARG A 14 -3.583 -4.113 -2.059 1.00 0.00 O ATOM 182 CB ARG A 14 -5.709 -6.210 -0.857 1.00 0.00 C ATOM 183 CG ARG A 14 -4.342 -6.851 -0.692 1.00 0.00 C ATOM 184 CD ARG A 14 -4.437 -8.365 -0.597 1.00 0.00 C ATOM 185 NE ARG A 14 -3.121 -8.992 -0.506 1.00 0.00 N ATOM 186 CZ ARG A 14 -2.923 -10.309 -0.513 1.00 0.00 C ATOM 187 NH1 ARG A 14 -3.958 -11.136 -0.571 1.00 0.00 N ATOM 188 NH2 ARG A 14 -1.692 -10.798 -0.450 1.00 0.00 N ATOM 0 H ARG A 14 -7.733 -4.858 -1.241 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.218 -4.280 -0.071 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.332 -6.478 -0.003 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.189 -6.623 -1.744 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.708 -6.579 -1.536 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.863 -6.460 0.205 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.029 -8.637 0.277 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.963 -8.751 -1.471 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.305 -8.385 -0.433 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.907 -10.764 -0.610 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.805 -12.144 -0.576 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.894 -10.165 -0.396 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.543 -11.807 -0.456 1.00 0.00 H new ATOM 202 N GLN A 15 -5.445 -4.071 -3.313 1.00 0.00 N ATOM 203 CA GLN A 15 -4.757 -3.629 -4.516 1.00 0.00 C ATOM 204 C GLN A 15 -4.761 -2.106 -4.600 1.00 0.00 C ATOM 205 O GLN A 15 -3.832 -1.498 -5.129 1.00 0.00 O ATOM 206 CB GLN A 15 -5.421 -4.232 -5.757 1.00 0.00 C ATOM 207 CG GLN A 15 -4.748 -3.848 -7.063 1.00 0.00 C ATOM 208 CD GLN A 15 -3.306 -4.304 -7.139 1.00 0.00 C ATOM 209 OE1 GLN A 15 -3.016 -5.410 -7.594 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.394 -3.455 -6.694 1.00 0.00 N ATOM 0 H GLN A 15 -6.449 -4.210 -3.430 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.723 -3.971 -4.472 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -5.421 -5.318 -5.665 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.463 -3.915 -5.790 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.305 -4.281 -7.894 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.788 -2.765 -7.182 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.679 -2.548 -6.325 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.406 -3.708 -6.720 1.00 0.00 H new ATOM 219 N ILE A 16 -5.813 -1.498 -4.068 1.00 0.00 N ATOM 220 CA ILE A 16 -5.941 -0.048 -4.065 1.00 0.00 C ATOM 221 C ILE A 16 -4.938 0.568 -3.090 1.00 0.00 C ATOM 222 O ILE A 16 -4.374 1.634 -3.342 1.00 0.00 O ATOM 223 CB ILE A 16 -7.372 0.394 -3.681 1.00 0.00 C ATOM 224 CG1 ILE A 16 -8.396 -0.197 -4.659 1.00 0.00 C ATOM 225 CG2 ILE A 16 -7.474 1.914 -3.660 1.00 0.00 C ATOM 226 CD1 ILE A 16 -9.831 0.155 -4.326 1.00 0.00 C ATOM 0 H ILE A 16 -6.593 -1.990 -3.631 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.734 0.303 -5.076 1.00 0.00 H new ATOM 0 HB ILE A 16 -7.591 0.019 -2.681 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -8.169 0.155 -5.665 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -8.291 -1.282 -4.670 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.488 2.207 -3.388 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -6.772 2.316 -2.929 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -7.235 2.308 -4.648 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -10.497 -0.298 -5.061 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -10.077 -0.221 -3.333 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -9.954 1.238 -4.344 1.00 0.00 H new ATOM 238 N GLY A 17 -4.718 -0.121 -1.980 1.00 0.00 N ATOM 239 CA GLY A 17 -3.771 0.343 -0.989 1.00 0.00 C ATOM 240 C GLY A 17 -2.348 -0.037 -1.335 1.00 0.00 C ATOM 241 O GLY A 17 -1.798 -0.999 -0.793 1.00 0.00 O ATOM 0 H GLY A 17 -5.182 -0.999 -1.748 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.844 1.427 -0.899 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.031 -0.076 -0.017 1.00 0.00 H new ATOM 245 N ASN A 18 -1.757 0.703 -2.256 1.00 0.00 N ATOM 246 CA ASN A 18 -0.367 0.489 -2.634 1.00 0.00 C ATOM 247 C ASN A 18 0.546 1.308 -1.732 1.00 0.00 C ATOM 248 O ASN A 18 1.693 0.933 -1.480 1.00 0.00 O ATOM 249 CB ASN A 18 -0.143 0.852 -4.106 1.00 0.00 C ATOM 250 CG ASN A 18 1.318 0.773 -4.516 1.00 0.00 C ATOM 251 OD1 ASN A 18 2.051 1.758 -4.437 1.00 0.00 O ATOM 252 ND2 ASN A 18 1.754 -0.399 -4.953 1.00 0.00 N ATOM 0 H ASN A 18 -2.218 1.461 -2.759 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.128 -0.567 -2.510 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.729 0.181 -4.734 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.512 1.861 -4.287 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.727 -0.507 -5.238 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.116 -1.193 -5.005 1.00 0.00 H new ATOM 259 N CYS A 19 0.026 2.423 -1.242 1.00 0.00 N ATOM 260 CA CYS A 19 0.757 3.262 -0.310 1.00 0.00 C ATOM 261 C CYS A 19 0.559 2.761 1.114 1.00 0.00 C ATOM 262 O CYS A 19 -0.514 2.258 1.460 1.00 0.00 O ATOM 263 CB CYS A 19 0.283 4.711 -0.426 1.00 0.00 C ATOM 264 SG CYS A 19 -1.495 4.919 -0.177 1.00 0.00 S ATOM 0 H CYS A 19 -0.905 2.768 -1.477 1.00 0.00 H new ATOM 0 HA CYS A 19 1.818 3.216 -0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.816 5.318 0.306 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.550 5.093 -1.411 1.00 0.00 H new ATOM 0 HG CYS A 19 -1.805 6.176 -0.291 1.00 0.00 H new ATOM 270 N GLY A 20 1.589 2.887 1.934 1.00 0.00 N ATOM 271 CA GLY A 20 1.492 2.456 3.309 1.00 0.00 C ATOM 272 C GLY A 20 1.231 3.617 4.242 1.00 0.00 C ATOM 273 O GLY A 20 2.150 4.363 4.578 1.00 0.00 O ATOM 0 H GLY A 20 2.492 3.281 1.670 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.690 1.724 3.405 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.416 1.956 3.600 1.00 0.00 H new ATOM 277 N ARG A 21 -0.021 3.779 4.653 1.00 0.00 N ATOM 278 CA ARG A 21 -0.387 4.855 5.564 1.00 0.00 C ATOM 279 C ARG A 21 0.133 4.551 6.959 1.00 0.00 C ATOM 280 O ARG A 21 0.436 5.454 7.740 1.00 0.00 O ATOM 281 CB ARG A 21 -1.905 5.047 5.604 1.00 0.00 C ATOM 282 CG ARG A 21 -2.515 5.416 4.263 1.00 0.00 C ATOM 283 CD ARG A 21 -4.027 5.555 4.361 1.00 0.00 C ATOM 284 NE ARG A 21 -4.424 6.646 5.252 1.00 0.00 N ATOM 285 CZ ARG A 21 -5.689 6.933 5.560 1.00 0.00 C ATOM 286 NH1 ARG A 21 -6.683 6.227 5.033 1.00 0.00 N ATOM 287 NH2 ARG A 21 -5.961 7.935 6.387 1.00 0.00 N ATOM 0 H ARG A 21 -0.797 3.181 4.371 1.00 0.00 H new ATOM 0 HA ARG A 21 0.065 5.778 5.202 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.368 4.128 5.962 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.144 5.827 6.327 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.084 6.353 3.911 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.265 4.653 3.526 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.439 5.731 3.367 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.454 4.619 4.722 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.689 7.222 5.662 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.480 5.462 4.390 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.649 6.450 5.271 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.202 8.486 6.787 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.929 8.154 6.622 1.00 0.00 H new ATOM 301 N PHE A 22 0.243 3.265 7.252 1.00 0.00 N ATOM 302 CA PHE A 22 0.738 2.790 8.532 1.00 0.00 C ATOM 303 C PHE A 22 2.137 2.212 8.367 1.00 0.00 C ATOM 304 O PHE A 22 2.602 2.004 7.244 1.00 0.00 O ATOM 305 CB PHE A 22 -0.207 1.720 9.092 1.00 0.00 C ATOM 306 CG PHE A 22 -0.368 0.525 8.195 1.00 0.00 C ATOM 307 CD1 PHE A 22 -1.313 0.524 7.181 1.00 0.00 C ATOM 308 CD2 PHE A 22 0.426 -0.597 8.363 1.00 0.00 C ATOM 309 CE1 PHE A 22 -1.460 -0.571 6.355 1.00 0.00 C ATOM 310 CE2 PHE A 22 0.282 -1.695 7.540 1.00 0.00 C ATOM 311 CZ PHE A 22 -0.661 -1.682 6.535 1.00 0.00 C ATOM 0 H PHE A 22 -0.010 2.519 6.605 1.00 0.00 H new ATOM 0 HA PHE A 22 0.781 3.627 9.229 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.168 1.388 10.060 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.186 2.167 9.265 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.941 1.390 7.036 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.167 -0.613 9.148 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.200 -0.559 5.568 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.908 -2.564 7.683 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.775 -2.540 5.889 1.00 0.00 H new ATOM 321 N ARG A 23 2.804 1.958 9.480 1.00 0.00 N ATOM 322 CA ARG A 23 4.115 1.331 9.449 1.00 0.00 C ATOM 323 C ARG A 23 3.988 -0.170 9.647 1.00 0.00 C ATOM 324 O ARG A 23 3.109 -0.642 10.369 1.00 0.00 O ATOM 325 CB ARG A 23 5.032 1.921 10.522 1.00 0.00 C ATOM 326 CG ARG A 23 5.462 3.355 10.255 1.00 0.00 C ATOM 327 CD ARG A 23 6.538 3.796 11.235 1.00 0.00 C ATOM 328 NE ARG A 23 7.700 2.904 11.200 1.00 0.00 N ATOM 329 CZ ARG A 23 8.907 3.228 11.665 1.00 0.00 C ATOM 330 NH1 ARG A 23 9.125 4.433 12.178 1.00 0.00 N ATOM 331 NH2 ARG A 23 9.894 2.343 11.613 1.00 0.00 N ATOM 0 H ARG A 23 2.460 2.176 10.415 1.00 0.00 H new ATOM 0 HA ARG A 23 4.557 1.527 8.472 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.521 1.880 11.484 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.921 1.297 10.607 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.837 3.441 9.235 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.600 4.017 10.335 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.852 4.812 10.998 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.125 3.817 12.244 1.00 0.00 H new ATOM 0 HE ARG A 23 7.578 1.976 10.794 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.368 5.115 12.218 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.050 4.677 12.533 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.729 1.417 11.218 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.818 2.588 11.968 1.00 0.00 H new ATOM 345 N VAL A 24 4.885 -0.910 9.008 1.00 0.00 N ATOM 346 CA VAL A 24 4.867 -2.367 9.057 1.00 0.00 C ATOM 347 C VAL A 24 5.058 -2.866 10.486 1.00 0.00 C ATOM 348 O VAL A 24 4.457 -3.861 10.889 1.00 0.00 O ATOM 349 CB VAL A 24 5.955 -2.971 8.139 1.00 0.00 C ATOM 350 CG1 VAL A 24 5.936 -4.491 8.202 1.00 0.00 C ATOM 351 CG2 VAL A 24 5.768 -2.498 6.704 1.00 0.00 C ATOM 0 H VAL A 24 5.641 -0.521 8.445 1.00 0.00 H new ATOM 0 HA VAL A 24 3.891 -2.694 8.698 1.00 0.00 H new ATOM 0 HB VAL A 24 6.926 -2.626 8.495 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.710 -4.892 7.548 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.122 -4.815 9.226 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.962 -4.856 7.877 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.543 -2.934 6.073 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.788 -2.810 6.343 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.839 -1.411 6.667 1.00 0.00 H new ATOM 361 N ARG A 25 5.879 -2.157 11.255 1.00 0.00 N ATOM 362 CA ARG A 25 6.094 -2.491 12.658 1.00 0.00 C ATOM 363 C ARG A 25 4.783 -2.399 13.436 1.00 0.00 C ATOM 364 O ARG A 25 4.475 -3.258 14.262 1.00 0.00 O ATOM 365 CB ARG A 25 7.137 -1.552 13.273 1.00 0.00 C ATOM 366 CG ARG A 25 7.361 -1.782 14.759 1.00 0.00 C ATOM 367 CD ARG A 25 8.413 -0.839 15.322 1.00 0.00 C ATOM 368 NE ARG A 25 8.565 -0.996 16.768 1.00 0.00 N ATOM 369 CZ ARG A 25 9.418 -0.289 17.511 1.00 0.00 C ATOM 370 NH1 ARG A 25 10.205 0.621 16.948 1.00 0.00 N ATOM 371 NH2 ARG A 25 9.484 -0.493 18.819 1.00 0.00 N ATOM 0 H ARG A 25 6.406 -1.347 10.929 1.00 0.00 H new ATOM 0 HA ARG A 25 6.463 -3.515 12.716 1.00 0.00 H new ATOM 0 HB2 ARG A 25 8.083 -1.679 12.747 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.822 -0.520 13.117 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.422 -1.641 15.295 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.671 -2.814 14.925 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.369 -1.028 14.833 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.137 0.191 15.095 1.00 0.00 H new ATOM 0 HE ARG A 25 7.983 -1.689 17.238 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.159 0.783 15.942 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.855 1.158 17.522 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.883 -1.191 19.257 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.136 0.048 19.387 1.00 0.00 H new ATOM 385 N CYS A 26 4.005 -1.365 13.141 1.00 0.00 N ATOM 386 CA CYS A 26 2.722 -1.154 13.797 1.00 0.00 C ATOM 387 C CYS A 26 1.760 -2.290 13.461 1.00 0.00 C ATOM 388 O CYS A 26 0.987 -2.740 14.306 1.00 0.00 O ATOM 389 CB CYS A 26 2.131 0.191 13.363 1.00 0.00 C ATOM 390 SG CYS A 26 0.562 0.614 14.155 1.00 0.00 S ATOM 0 H CYS A 26 4.243 -0.656 12.447 1.00 0.00 H new ATOM 0 HA CYS A 26 2.875 -1.141 14.876 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.855 0.977 13.578 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.986 0.178 12.283 1.00 0.00 H new ATOM 0 HG CYS A 26 0.153 1.769 13.719 1.00 0.00 H new ATOM 396 N CYS A 27 1.834 -2.766 12.228 1.00 0.00 N ATOM 397 CA CYS A 27 0.965 -3.842 11.767 1.00 0.00 C ATOM 398 C CYS A 27 1.408 -5.188 12.343 1.00 0.00 C ATOM 399 O CYS A 27 0.620 -6.129 12.424 1.00 0.00 O ATOM 400 CB CYS A 27 0.969 -3.893 10.235 1.00 0.00 C ATOM 401 SG CYS A 27 -0.139 -5.130 9.522 1.00 0.00 S ATOM 0 H CYS A 27 2.489 -2.424 11.525 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.048 -3.642 12.117 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.692 -2.911 9.851 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.985 -4.094 9.894 1.00 0.00 H new ATOM 0 HG CYS A 27 -0.326 -6.090 10.378 1.00 0.00 H new ATOM 407 N ARG A 28 2.668 -5.268 12.750 1.00 0.00 N ATOM 408 CA ARG A 28 3.220 -6.509 13.276 1.00 0.00 C ATOM 409 C ARG A 28 2.936 -6.665 14.766 1.00 0.00 C ATOM 410 O ARG A 28 2.925 -7.781 15.290 1.00 0.00 O ATOM 411 CB ARG A 28 4.729 -6.574 13.026 1.00 0.00 C ATOM 412 CG ARG A 28 5.133 -7.508 11.893 1.00 0.00 C ATOM 413 CD ARG A 28 4.426 -7.171 10.591 1.00 0.00 C ATOM 414 NE ARG A 28 4.884 -8.018 9.491 1.00 0.00 N ATOM 415 CZ ARG A 28 4.369 -7.996 8.262 1.00 0.00 C ATOM 416 NH1 ARG A 28 3.318 -7.232 7.985 1.00 0.00 N ATOM 417 NH2 ARG A 28 4.893 -8.761 7.317 1.00 0.00 N ATOM 0 H ARG A 28 3.326 -4.489 12.726 1.00 0.00 H new ATOM 0 HA ARG A 28 2.732 -7.330 12.751 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.093 -5.571 12.803 1.00 0.00 H new ATOM 0 HB3 ARG A 28 5.224 -6.896 13.942 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.211 -7.451 11.744 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.904 -8.536 12.173 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.350 -7.292 10.719 1.00 0.00 H new ATOM 0 HD3 ARG A 28 4.602 -6.125 10.342 1.00 0.00 H new ATOM 0 HE ARG A 28 5.648 -8.668 9.676 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.899 -6.656 8.716 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.930 -7.221 7.042 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.687 -9.364 7.531 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.502 -8.748 6.375 1.00 0.00 H new ATOM 431 N ILE A 29 2.710 -5.557 15.453 1.00 0.00 N ATOM 432 CA ILE A 29 2.431 -5.616 16.880 1.00 0.00 C ATOM 433 C ILE A 29 0.922 -5.669 17.134 1.00 0.00 C ATOM 434 O ILE A 29 0.440 -6.564 17.834 1.00 0.00 O ATOM 435 CB ILE A 29 3.087 -4.437 17.651 1.00 0.00 C ATOM 436 CG1 ILE A 29 2.808 -4.554 19.154 1.00 0.00 C ATOM 437 CG2 ILE A 29 2.620 -3.087 17.120 1.00 0.00 C ATOM 438 CD1 ILE A 29 3.457 -5.763 19.797 1.00 0.00 C ATOM 0 H ILE A 29 2.714 -4.618 15.054 1.00 0.00 H new ATOM 0 HA ILE A 29 2.877 -6.534 17.262 1.00 0.00 H new ATOM 0 HB ILE A 29 4.163 -4.497 17.491 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.164 -3.652 19.653 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.731 -4.602 19.313 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.101 -2.288 17.684 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.886 -2.998 16.067 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.538 -3.008 17.228 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.218 -5.782 20.860 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.083 -6.671 19.324 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.538 -5.706 19.670 1.00 0.00 H new ATOM 450 N ARG A 30 0.180 -4.747 16.529 1.00 0.00 N ATOM 451 CA ARG A 30 -1.265 -4.671 16.703 1.00 0.00 C ATOM 452 C ARG A 30 -1.833 -3.548 15.849 1.00 0.00 C ATOM 453 O ARG A 30 -2.480 -3.846 14.825 1.00 0.00 O ATOM 454 CB ARG A 30 -1.631 -4.443 18.177 1.00 0.00 C ATOM 455 CG ARG A 30 -3.129 -4.376 18.435 1.00 0.00 C ATOM 456 CD ARG A 30 -3.841 -5.629 17.946 1.00 0.00 C ATOM 457 NE ARG A 30 -3.289 -6.844 18.539 1.00 0.00 N ATOM 458 CZ ARG A 30 -3.466 -8.062 18.038 1.00 0.00 C ATOM 459 NH1 ARG A 30 -4.192 -8.236 16.941 1.00 0.00 N ATOM 460 NH2 ARG A 30 -2.911 -9.105 18.637 1.00 0.00 N ATOM 461 OXT ARG A 30 -1.615 -2.372 16.197 1.00 0.00 O ATOM 0 H ARG A 30 0.562 -4.035 15.907 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.697 -5.620 16.386 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.204 -5.247 18.776 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.172 -3.515 18.516 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.309 -4.248 19.502 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.546 -3.502 17.935 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.902 -5.559 18.186 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.763 -5.689 16.860 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.734 -6.752 19.390 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.617 -7.433 16.478 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.325 -9.173 16.561 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.351 -8.971 19.479 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.044 -10.042 18.256 1.00 0.00 H new TER 475 ARG A 30