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 19 CYS SG : rot -53:sc= 0.425 USER MOD Set 1.2: A 27 CYS SG : rot 172:sc= 0.637 USER MOD Single : A 1 ASN : amide:sc= -0.0314 X(o=-0.031,f=-0.07) USER MOD Single : A 1 ASN N :NH3+ -127:sc= 0.0207 (180deg=-0.062) USER MOD Single : A 5 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 CYS SG : rot 140:sc= -0.484 USER MOD Single : A 11 THR OG1 : rot 102:sc= 1.19 USER MOD Single : A 15 GLN : amide:sc= -0.327 X(o=-0.33,f=-0.49) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 26 CYS SG : rot 180:sc= -0.416 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -9.069 -11.333 12.269 1.00 0.00 N ATOM 2 CA ASN A 1 -9.798 -10.671 11.164 1.00 0.00 C ATOM 3 C ASN A 1 -8.833 -9.874 10.301 1.00 0.00 C ATOM 4 O ASN A 1 -7.805 -9.402 10.789 1.00 0.00 O ATOM 5 CB ASN A 1 -10.879 -9.743 11.728 1.00 0.00 C ATOM 6 CG ASN A 1 -11.904 -10.492 12.555 1.00 0.00 C ATOM 7 OD1 ASN A 1 -11.722 -10.689 13.756 1.00 0.00 O ATOM 8 ND2 ASN A 1 -12.988 -10.916 11.922 1.00 0.00 N ATOM 0 H1 ASN A 1 -9.289 -12.349 12.270 1.00 0.00 H new ATOM 0 H2 ASN A 1 -8.046 -11.201 12.138 1.00 0.00 H new ATOM 0 H3 ASN A 1 -9.359 -10.915 13.176 1.00 0.00 H new ATOM 0 HA ASN A 1 -10.271 -11.437 10.550 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -10.411 -8.974 12.343 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -11.381 -9.232 10.906 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -13.709 -11.426 12.432 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -13.101 -10.732 10.925 1.00 0.00 H new ATOM 17 N GLY A 2 -9.149 -9.742 9.018 1.00 0.00 N ATOM 18 CA GLY A 2 -8.304 -8.977 8.122 1.00 0.00 C ATOM 19 C GLY A 2 -7.436 -9.854 7.243 1.00 0.00 C ATOM 20 O GLY A 2 -6.853 -9.384 6.265 1.00 0.00 O ATOM 0 H GLY A 2 -9.976 -10.151 8.583 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -8.929 -8.344 7.492 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.667 -8.314 8.708 1.00 0.00 H new ATOM 24 N ALA A 3 -7.362 -11.135 7.572 1.00 0.00 N ATOM 25 CA ALA A 3 -6.528 -12.068 6.825 1.00 0.00 C ATOM 26 C ALA A 3 -7.304 -12.680 5.666 1.00 0.00 C ATOM 27 O ALA A 3 -6.732 -13.343 4.800 1.00 0.00 O ATOM 28 CB ALA A 3 -6.000 -13.157 7.744 1.00 0.00 C ATOM 0 H ALA A 3 -7.869 -11.554 8.352 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.682 -11.517 6.414 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.379 -13.846 7.172 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.405 -12.706 8.538 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.837 -13.701 8.182 1.00 0.00 H new ATOM 34 N ILE A 4 -8.609 -12.451 5.656 1.00 0.00 N ATOM 35 CA ILE A 4 -9.466 -12.967 4.605 1.00 0.00 C ATOM 36 C ILE A 4 -9.554 -11.970 3.444 1.00 0.00 C ATOM 37 O ILE A 4 -9.994 -10.828 3.604 1.00 0.00 O ATOM 38 CB ILE A 4 -10.880 -13.306 5.155 1.00 0.00 C ATOM 39 CG1 ILE A 4 -11.752 -13.944 4.068 1.00 0.00 C ATOM 40 CG2 ILE A 4 -11.565 -12.073 5.734 1.00 0.00 C ATOM 41 CD1 ILE A 4 -11.297 -15.326 3.645 1.00 0.00 C ATOM 0 H ILE A 4 -9.097 -11.908 6.369 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.025 -13.890 4.229 1.00 0.00 H new ATOM 0 HB ILE A 4 -10.752 -14.027 5.962 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -12.778 -14.006 4.430 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -11.760 -13.292 3.194 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -12.551 -12.347 6.109 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.964 -11.673 6.551 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -11.670 -11.316 4.957 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -11.965 -15.709 2.873 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -10.282 -15.270 3.251 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -11.316 -15.995 4.506 1.00 0.00 H new ATOM 53 N CYS A 5 -9.100 -12.400 2.277 1.00 0.00 N ATOM 54 CA CYS A 5 -9.117 -11.556 1.086 1.00 0.00 C ATOM 55 C CYS A 5 -10.478 -11.619 0.403 1.00 0.00 C ATOM 56 O CYS A 5 -10.814 -10.778 -0.431 1.00 0.00 O ATOM 57 CB CYS A 5 -8.018 -11.995 0.117 1.00 0.00 C ATOM 58 SG CYS A 5 -6.368 -12.040 0.857 1.00 0.00 S ATOM 0 H CYS A 5 -8.713 -13.332 2.126 1.00 0.00 H new ATOM 0 HA CYS A 5 -8.932 -10.525 1.388 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -8.260 -12.985 -0.268 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -8.005 -11.316 -0.735 1.00 0.00 H new ATOM 0 HG CYS A 5 -5.503 -12.424 -0.034 1.00 0.00 H new ATOM 64 N TRP A 6 -11.261 -12.623 0.773 1.00 0.00 N ATOM 65 CA TRP A 6 -12.584 -12.817 0.201 1.00 0.00 C ATOM 66 C TRP A 6 -13.653 -12.664 1.277 1.00 0.00 C ATOM 67 O TRP A 6 -14.655 -13.380 1.281 1.00 0.00 O ATOM 68 CB TRP A 6 -12.686 -14.205 -0.441 1.00 0.00 C ATOM 69 CG TRP A 6 -11.640 -14.464 -1.482 1.00 0.00 C ATOM 70 CD1 TRP A 6 -10.463 -15.137 -1.314 1.00 0.00 C ATOM 71 CD2 TRP A 6 -11.674 -14.053 -2.852 1.00 0.00 C ATOM 72 NE1 TRP A 6 -9.765 -15.166 -2.496 1.00 0.00 N ATOM 73 CE2 TRP A 6 -10.487 -14.509 -3.455 1.00 0.00 C ATOM 74 CE3 TRP A 6 -12.593 -13.344 -3.629 1.00 0.00 C ATOM 75 CZ2 TRP A 6 -10.197 -14.277 -4.797 1.00 0.00 C ATOM 76 CZ3 TRP A 6 -12.304 -13.115 -4.960 1.00 0.00 C ATOM 77 CH2 TRP A 6 -11.115 -13.581 -5.531 1.00 0.00 C ATOM 0 H TRP A 6 -11.000 -13.319 1.471 1.00 0.00 H new ATOM 0 HA TRP A 6 -12.744 -12.059 -0.566 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -12.606 -14.963 0.338 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -13.672 -14.315 -0.893 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -10.130 -15.581 -0.387 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -8.856 -15.606 -2.637 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -13.514 -12.981 -3.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -9.280 -14.634 -5.241 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -13.007 -12.567 -5.570 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -10.919 -13.386 -6.575 1.00 0.00 H new ATOM 88 N GLY A 7 -13.427 -11.738 2.195 1.00 0.00 N ATOM 89 CA GLY A 7 -14.353 -11.542 3.293 1.00 0.00 C ATOM 90 C GLY A 7 -14.926 -10.139 3.317 1.00 0.00 C ATOM 91 O GLY A 7 -14.852 -9.427 2.316 1.00 0.00 O ATOM 0 H GLY A 7 -12.618 -11.117 2.201 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.166 -12.263 3.213 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.843 -11.740 4.236 1.00 0.00 H new ATOM 95 N PRO A 8 -15.502 -9.713 4.451 1.00 0.00 N ATOM 96 CA PRO A 8 -16.097 -8.379 4.590 1.00 0.00 C ATOM 97 C PRO A 8 -15.066 -7.272 4.405 1.00 0.00 C ATOM 98 O PRO A 8 -15.394 -6.168 3.962 1.00 0.00 O ATOM 99 CB PRO A 8 -16.648 -8.365 6.022 1.00 0.00 C ATOM 100 CG PRO A 8 -16.740 -9.799 6.418 1.00 0.00 C ATOM 101 CD PRO A 8 -15.629 -10.498 5.690 1.00 0.00 C ATOM 0 HA PRO A 8 -16.860 -8.196 3.833 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -15.989 -7.813 6.692 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -17.624 -7.881 6.064 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -16.633 -9.914 7.497 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -17.709 -10.218 6.147 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -14.704 -10.495 6.266 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -15.874 -11.540 5.485 1.00 0.00 H new ATOM 109 N CYS A 9 -13.822 -7.581 4.749 1.00 0.00 N ATOM 110 CA CYS A 9 -12.713 -6.656 4.571 1.00 0.00 C ATOM 111 C CYS A 9 -12.567 -6.295 3.096 1.00 0.00 C ATOM 112 O CYS A 9 -12.578 -7.182 2.238 1.00 0.00 O ATOM 113 CB CYS A 9 -11.421 -7.298 5.078 1.00 0.00 C ATOM 114 SG CYS A 9 -11.540 -7.956 6.756 1.00 0.00 S ATOM 0 H CYS A 9 -13.555 -8.477 5.158 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.911 -5.748 5.140 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -11.138 -8.104 4.401 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -10.622 -6.558 5.044 1.00 0.00 H new ATOM 0 HG CYS A 9 -10.908 -9.090 6.823 1.00 0.00 H new ATOM 120 N PRO A 10 -12.444 -4.991 2.781 1.00 0.00 N ATOM 121 CA PRO A 10 -12.373 -4.504 1.399 1.00 0.00 C ATOM 122 C PRO A 10 -11.322 -5.242 0.578 1.00 0.00 C ATOM 123 O PRO A 10 -10.128 -5.200 0.886 1.00 0.00 O ATOM 124 CB PRO A 10 -12.006 -3.020 1.545 1.00 0.00 C ATOM 125 CG PRO A 10 -11.620 -2.835 2.973 1.00 0.00 C ATOM 126 CD PRO A 10 -12.360 -3.886 3.746 1.00 0.00 C ATOM 0 HA PRO A 10 -13.311 -4.664 0.868 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.184 -2.753 0.880 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -12.849 -2.381 1.282 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.543 -2.943 3.102 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.885 -1.837 3.322 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.825 -4.177 4.650 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -13.347 -3.542 4.056 1.00 0.00 H new ATOM 134 N THR A 11 -11.773 -5.909 -0.473 1.00 0.00 N ATOM 135 CA THR A 11 -10.908 -6.761 -1.272 1.00 0.00 C ATOM 136 C THR A 11 -10.223 -5.971 -2.388 1.00 0.00 C ATOM 137 O THR A 11 -9.192 -6.386 -2.914 1.00 0.00 O ATOM 138 CB THR A 11 -11.706 -7.947 -1.870 1.00 0.00 C ATOM 139 OG1 THR A 11 -10.817 -8.910 -2.449 1.00 0.00 O ATOM 140 CG2 THR A 11 -12.698 -7.474 -2.924 1.00 0.00 C ATOM 0 H THR A 11 -12.741 -5.875 -0.794 1.00 0.00 H new ATOM 0 HA THR A 11 -10.135 -7.155 -0.612 1.00 0.00 H new ATOM 0 HB THR A 11 -12.261 -8.411 -1.055 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.718 -9.671 -1.840 1.00 0.00 H new ATOM 0 HG21 THR A 11 -13.241 -8.331 -3.323 1.00 0.00 H new ATOM 0 HG22 THR A 11 -13.403 -6.776 -2.473 1.00 0.00 H new ATOM 0 HG23 THR A 11 -12.161 -6.977 -3.732 1.00 0.00 H new ATOM 148 N ALA A 12 -10.784 -4.820 -2.732 1.00 0.00 N ATOM 149 CA ALA A 12 -10.260 -4.020 -3.828 1.00 0.00 C ATOM 150 C ALA A 12 -9.331 -2.924 -3.319 1.00 0.00 C ATOM 151 O ALA A 12 -8.227 -2.748 -3.828 1.00 0.00 O ATOM 152 CB ALA A 12 -11.397 -3.420 -4.643 1.00 0.00 C ATOM 0 H ALA A 12 -11.600 -4.421 -2.269 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.678 -4.678 -4.473 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.986 -2.825 -5.458 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.013 -4.221 -5.053 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.008 -2.784 -4.002 1.00 0.00 H new ATOM 158 N PHE A 13 -9.774 -2.205 -2.295 1.00 0.00 N ATOM 159 CA PHE A 13 -9.007 -1.079 -1.766 1.00 0.00 C ATOM 160 C PHE A 13 -7.680 -1.545 -1.176 1.00 0.00 C ATOM 161 O PHE A 13 -6.654 -0.887 -1.338 1.00 0.00 O ATOM 162 CB PHE A 13 -9.814 -0.325 -0.708 1.00 0.00 C ATOM 163 CG PHE A 13 -11.169 0.116 -1.180 1.00 0.00 C ATOM 164 CD1 PHE A 13 -12.286 -0.080 -0.386 1.00 0.00 C ATOM 165 CD2 PHE A 13 -11.328 0.711 -2.419 1.00 0.00 C ATOM 166 CE1 PHE A 13 -13.535 0.311 -0.818 1.00 0.00 C ATOM 167 CE2 PHE A 13 -12.575 1.106 -2.856 1.00 0.00 C ATOM 168 CZ PHE A 13 -13.681 0.904 -2.055 1.00 0.00 C ATOM 0 H PHE A 13 -10.657 -2.379 -1.814 1.00 0.00 H new ATOM 0 HA PHE A 13 -8.796 -0.404 -2.596 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -9.934 -0.964 0.167 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.248 0.550 -0.388 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -12.177 -0.545 0.583 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.466 0.868 -3.051 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -14.399 0.153 -0.189 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.686 1.573 -3.824 1.00 0.00 H new ATOM 0 HZ PHE A 13 -14.659 1.210 -2.396 1.00 0.00 H new ATOM 178 N ARG A 14 -7.696 -2.694 -0.509 1.00 0.00 N ATOM 179 CA ARG A 14 -6.483 -3.240 0.094 1.00 0.00 C ATOM 180 C ARG A 14 -5.610 -3.898 -0.968 1.00 0.00 C ATOM 181 O ARG A 14 -4.451 -4.230 -0.718 1.00 0.00 O ATOM 182 CB ARG A 14 -6.820 -4.253 1.192 1.00 0.00 C ATOM 183 CG ARG A 14 -7.586 -3.663 2.371 1.00 0.00 C ATOM 184 CD ARG A 14 -7.801 -4.699 3.468 1.00 0.00 C ATOM 185 NE ARG A 14 -8.440 -5.912 2.953 1.00 0.00 N ATOM 186 CZ ARG A 14 -8.224 -7.132 3.443 1.00 0.00 C ATOM 187 NH1 ARG A 14 -7.413 -7.299 4.481 1.00 0.00 N ATOM 188 NH2 ARG A 14 -8.826 -8.185 2.898 1.00 0.00 N ATOM 0 H ARG A 14 -8.531 -3.264 -0.372 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.934 -2.413 0.545 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.409 -5.061 0.758 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.894 -4.696 1.559 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.037 -2.812 2.774 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.550 -3.287 2.029 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.842 -4.956 3.918 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.418 -4.270 4.257 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.089 -5.817 2.172 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.954 -6.493 4.905 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.249 -8.234 4.855 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.454 -8.059 2.104 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.660 -9.119 3.274 1.00 0.00 H new ATOM 202 N GLN A 15 -6.175 -4.080 -2.151 1.00 0.00 N ATOM 203 CA GLN A 15 -5.451 -4.664 -3.267 1.00 0.00 C ATOM 204 C GLN A 15 -4.721 -3.553 -4.013 1.00 0.00 C ATOM 205 O GLN A 15 -3.542 -3.679 -4.345 1.00 0.00 O ATOM 206 CB GLN A 15 -6.426 -5.390 -4.202 1.00 0.00 C ATOM 207 CG GLN A 15 -5.832 -6.560 -4.979 1.00 0.00 C ATOM 208 CD GLN A 15 -4.644 -6.179 -5.838 1.00 0.00 C ATOM 209 OE1 GLN A 15 -3.492 -6.291 -5.414 1.00 0.00 O ATOM 210 NE2 GLN A 15 -4.914 -5.708 -7.043 1.00 0.00 N ATOM 0 H GLN A 15 -7.141 -3.829 -2.363 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.726 -5.391 -2.901 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.266 -5.756 -3.612 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.827 -4.668 -4.914 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.527 -7.335 -4.275 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.605 -6.993 -5.614 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.882 -5.631 -7.356 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.154 -5.421 -7.660 1.00 0.00 H new ATOM 219 N ILE A 16 -5.428 -2.458 -4.256 1.00 0.00 N ATOM 220 CA ILE A 16 -4.845 -1.311 -4.930 1.00 0.00 C ATOM 221 C ILE A 16 -3.809 -0.643 -4.034 1.00 0.00 C ATOM 222 O ILE A 16 -2.642 -0.515 -4.404 1.00 0.00 O ATOM 223 CB ILE A 16 -5.923 -0.276 -5.334 1.00 0.00 C ATOM 224 CG1 ILE A 16 -6.967 -0.919 -6.257 1.00 0.00 C ATOM 225 CG2 ILE A 16 -5.277 0.928 -6.014 1.00 0.00 C ATOM 226 CD1 ILE A 16 -8.094 0.014 -6.647 1.00 0.00 C ATOM 0 H ILE A 16 -6.407 -2.342 -3.995 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.365 -1.675 -5.838 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.428 0.067 -4.431 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.471 -1.272 -7.161 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.387 -1.794 -5.761 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.048 1.646 -6.292 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -4.573 1.399 -5.328 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.748 0.600 -6.909 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.792 -0.511 -7.299 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.617 0.348 -5.751 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.686 0.878 -7.172 1.00 0.00 H new ATOM 238 N GLY A 17 -4.238 -0.256 -2.840 1.00 0.00 N ATOM 239 CA GLY A 17 -3.350 0.411 -1.914 1.00 0.00 C ATOM 240 C GLY A 17 -4.079 0.915 -0.687 1.00 0.00 C ATOM 241 O GLY A 17 -4.942 1.791 -0.781 1.00 0.00 O ATOM 0 H GLY A 17 -5.189 -0.394 -2.497 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.562 -0.277 -1.609 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.866 1.248 -2.416 1.00 0.00 H new ATOM 245 N ASN A 18 -3.745 0.349 0.461 1.00 0.00 N ATOM 246 CA ASN A 18 -4.337 0.759 1.729 1.00 0.00 C ATOM 247 C ASN A 18 -3.438 0.331 2.878 1.00 0.00 C ATOM 248 O ASN A 18 -2.835 1.164 3.554 1.00 0.00 O ATOM 249 CB ASN A 18 -5.736 0.154 1.904 1.00 0.00 C ATOM 250 CG ASN A 18 -6.381 0.543 3.224 1.00 0.00 C ATOM 251 OD1 ASN A 18 -6.248 -0.162 4.224 1.00 0.00 O ATOM 252 ND2 ASN A 18 -7.086 1.665 3.236 1.00 0.00 N ATOM 0 H ASN A 18 -3.061 -0.403 0.543 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.434 1.845 1.729 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.374 0.480 1.082 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.668 -0.932 1.843 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -7.542 1.972 4.095 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.173 2.222 2.386 1.00 0.00 H new ATOM 259 N CYS A 19 -3.331 -0.976 3.072 1.00 0.00 N ATOM 260 CA CYS A 19 -2.490 -1.534 4.117 1.00 0.00 C ATOM 261 C CYS A 19 -2.278 -3.020 3.853 1.00 0.00 C ATOM 262 O CYS A 19 -2.370 -3.850 4.758 1.00 0.00 O ATOM 263 CB CYS A 19 -3.137 -1.313 5.490 1.00 0.00 C ATOM 264 SG CYS A 19 -2.051 -1.653 6.896 1.00 0.00 S ATOM 0 H CYS A 19 -3.822 -1.674 2.513 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.522 -1.032 4.114 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.480 -0.280 5.554 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.020 -1.947 5.568 1.00 0.00 H new ATOM 0 HG CYS A 19 -1.547 -2.845 6.776 1.00 0.00 H new ATOM 270 N GLY A 20 -1.997 -3.352 2.597 1.00 0.00 N ATOM 271 CA GLY A 20 -1.878 -4.741 2.211 1.00 0.00 C ATOM 272 C GLY A 20 -0.713 -5.003 1.280 1.00 0.00 C ATOM 273 O GLY A 20 -0.879 -5.609 0.223 1.00 0.00 O ATOM 0 H GLY A 20 -1.850 -2.682 1.842 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.764 -5.352 3.106 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.801 -5.057 1.725 1.00 0.00 H new ATOM 277 N ARG A 21 0.466 -4.525 1.649 1.00 0.00 N ATOM 278 CA ARG A 21 1.680 -4.839 0.898 1.00 0.00 C ATOM 279 C ARG A 21 2.502 -5.875 1.653 1.00 0.00 C ATOM 280 O ARG A 21 3.503 -6.386 1.150 1.00 0.00 O ATOM 281 CB ARG A 21 2.525 -3.586 0.661 1.00 0.00 C ATOM 282 CG ARG A 21 1.815 -2.471 -0.097 1.00 0.00 C ATOM 283 CD ARG A 21 1.491 -2.850 -1.537 1.00 0.00 C ATOM 284 NE ARG A 21 0.336 -3.744 -1.634 1.00 0.00 N ATOM 285 CZ ARG A 21 -0.600 -3.650 -2.576 1.00 0.00 C ATOM 286 NH1 ARG A 21 -0.526 -2.699 -3.501 1.00 0.00 N ATOM 287 NH2 ARG A 21 -1.612 -4.508 -2.590 1.00 0.00 N ATOM 0 H ARG A 21 0.611 -3.922 2.458 1.00 0.00 H new ATOM 0 HA ARG A 21 1.383 -5.240 -0.071 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.854 -3.199 1.625 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.421 -3.868 0.109 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.892 -2.215 0.423 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.441 -1.579 -0.093 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.296 -1.945 -2.112 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.359 -3.332 -1.987 1.00 0.00 H new ATOM 0 HE ARG A 21 0.243 -4.484 -0.938 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.250 -2.037 -3.491 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.245 -2.631 -4.221 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.672 -5.238 -1.880 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.330 -4.438 -3.311 1.00 0.00 H new ATOM 301 N PHE A 22 2.060 -6.177 2.859 1.00 0.00 N ATOM 302 CA PHE A 22 2.739 -7.118 3.730 1.00 0.00 C ATOM 303 C PHE A 22 1.708 -7.885 4.546 1.00 0.00 C ATOM 304 O PHE A 22 0.505 -7.717 4.332 1.00 0.00 O ATOM 305 CB PHE A 22 3.715 -6.369 4.649 1.00 0.00 C ATOM 306 CG PHE A 22 3.087 -5.236 5.411 1.00 0.00 C ATOM 307 CD1 PHE A 22 3.018 -3.965 4.862 1.00 0.00 C ATOM 308 CD2 PHE A 22 2.565 -5.442 6.675 1.00 0.00 C ATOM 309 CE1 PHE A 22 2.441 -2.925 5.562 1.00 0.00 C ATOM 310 CE2 PHE A 22 1.987 -4.407 7.379 1.00 0.00 C ATOM 311 CZ PHE A 22 1.924 -3.145 6.822 1.00 0.00 C ATOM 0 H PHE A 22 1.215 -5.774 3.264 1.00 0.00 H new ATOM 0 HA PHE A 22 3.310 -7.827 3.131 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.146 -7.076 5.358 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.537 -5.979 4.049 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.420 -3.787 3.876 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.611 -6.427 7.116 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.394 -1.939 5.124 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.584 -4.583 8.365 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.471 -2.333 7.371 1.00 0.00 H new ATOM 321 N ARG A 23 2.161 -8.726 5.463 1.00 0.00 N ATOM 322 CA ARG A 23 1.243 -9.444 6.338 1.00 0.00 C ATOM 323 C ARG A 23 0.714 -8.500 7.409 1.00 0.00 C ATOM 324 O ARG A 23 1.489 -7.891 8.151 1.00 0.00 O ATOM 325 CB ARG A 23 1.921 -10.657 6.988 1.00 0.00 C ATOM 326 CG ARG A 23 2.395 -11.712 5.996 1.00 0.00 C ATOM 327 CD ARG A 23 1.280 -12.165 5.058 1.00 0.00 C ATOM 328 NE ARG A 23 0.146 -12.750 5.776 1.00 0.00 N ATOM 329 CZ ARG A 23 -0.814 -13.469 5.192 1.00 0.00 C ATOM 330 NH1 ARG A 23 -0.768 -13.708 3.889 1.00 0.00 N ATOM 331 NH2 ARG A 23 -1.818 -13.952 5.915 1.00 0.00 N ATOM 0 H ARG A 23 3.148 -8.928 5.621 1.00 0.00 H new ATOM 0 HA ARG A 23 0.413 -9.813 5.735 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.775 -10.313 7.571 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.223 -11.118 7.687 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.221 -11.311 5.409 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.781 -12.573 6.541 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.934 -11.313 4.472 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.677 -12.897 4.354 1.00 0.00 H new ATOM 0 HE ARG A 23 0.086 -12.599 6.783 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.003 -13.342 3.330 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.503 -14.258 3.445 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.856 -13.773 6.919 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.551 -14.502 5.467 1.00 0.00 H new ATOM 345 N VAL A 24 -0.608 -8.392 7.490 1.00 0.00 N ATOM 346 CA VAL A 24 -1.255 -7.409 8.354 1.00 0.00 C ATOM 347 C VAL A 24 -0.940 -7.642 9.830 1.00 0.00 C ATOM 348 O VAL A 24 -1.170 -6.766 10.665 1.00 0.00 O ATOM 349 CB VAL A 24 -2.786 -7.382 8.147 1.00 0.00 C ATOM 350 CG1 VAL A 24 -3.120 -7.032 6.704 1.00 0.00 C ATOM 351 CG2 VAL A 24 -3.424 -8.707 8.540 1.00 0.00 C ATOM 0 H VAL A 24 -1.257 -8.977 6.964 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.846 -6.441 8.066 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.199 -6.611 8.798 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.202 -7.017 6.574 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.712 -6.050 6.464 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.685 -7.778 6.039 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.501 -8.653 8.382 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.007 -9.507 7.929 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.221 -8.911 9.591 1.00 0.00 H new ATOM 361 N ARG A 25 -0.396 -8.814 10.146 1.00 0.00 N ATOM 362 CA ARG A 25 0.034 -9.115 11.508 1.00 0.00 C ATOM 363 C ARG A 25 1.057 -8.093 11.987 1.00 0.00 C ATOM 364 O ARG A 25 1.059 -7.711 13.157 1.00 0.00 O ATOM 365 CB ARG A 25 0.644 -10.519 11.598 1.00 0.00 C ATOM 366 CG ARG A 25 -0.324 -11.649 11.290 1.00 0.00 C ATOM 367 CD ARG A 25 -1.547 -11.613 12.195 1.00 0.00 C ATOM 368 NE ARG A 25 -1.217 -11.798 13.608 1.00 0.00 N ATOM 369 CZ ARG A 25 -2.134 -11.971 14.559 1.00 0.00 C ATOM 370 NH1 ARG A 25 -3.424 -11.988 14.245 1.00 0.00 N ATOM 371 NH2 ARG A 25 -1.766 -12.131 15.820 1.00 0.00 N ATOM 0 H ARG A 25 -0.243 -9.570 9.478 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.849 -9.071 12.146 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.485 -10.580 10.908 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.044 -10.664 12.602 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.641 -11.582 10.249 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.186 -12.605 11.407 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.058 -10.658 12.069 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.245 -12.391 11.885 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.234 -11.794 13.879 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.714 -11.869 13.274 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.125 -12.121 14.974 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.777 -12.122 16.068 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.472 -12.263 16.544 1.00 0.00 H new ATOM 385 N CYS A 26 1.905 -7.635 11.071 1.00 0.00 N ATOM 386 CA CYS A 26 2.976 -6.708 11.414 1.00 0.00 C ATOM 387 C CYS A 26 2.411 -5.337 11.784 1.00 0.00 C ATOM 388 O CYS A 26 2.877 -4.696 12.726 1.00 0.00 O ATOM 389 CB CYS A 26 3.964 -6.582 10.250 1.00 0.00 C ATOM 390 SG CYS A 26 5.459 -5.655 10.657 1.00 0.00 S ATOM 0 H CYS A 26 1.870 -7.892 10.084 1.00 0.00 H new ATOM 0 HA CYS A 26 3.505 -7.103 12.281 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.247 -7.580 9.917 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.464 -6.096 9.412 1.00 0.00 H new ATOM 0 HG CYS A 26 6.234 -5.602 9.615 1.00 0.00 H new ATOM 396 N CYS A 27 1.390 -4.904 11.054 1.00 0.00 N ATOM 397 CA CYS A 27 0.750 -3.619 11.318 1.00 0.00 C ATOM 398 C CYS A 27 -0.104 -3.705 12.579 1.00 0.00 C ATOM 399 O CYS A 27 -0.326 -2.707 13.269 1.00 0.00 O ATOM 400 CB CYS A 27 -0.112 -3.194 10.121 1.00 0.00 C ATOM 401 SG CYS A 27 -0.906 -1.578 10.297 1.00 0.00 S ATOM 0 H CYS A 27 0.987 -5.423 10.274 1.00 0.00 H new ATOM 0 HA CYS A 27 1.526 -2.869 11.470 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.512 -3.182 9.227 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.883 -3.947 9.961 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.470 -1.247 9.173 1.00 0.00 H new ATOM 407 N ARG A 28 -0.568 -4.909 12.880 1.00 0.00 N ATOM 408 CA ARG A 28 -1.412 -5.132 14.041 1.00 0.00 C ATOM 409 C ARG A 28 -0.582 -5.177 15.323 1.00 0.00 C ATOM 410 O ARG A 28 -1.025 -4.718 16.372 1.00 0.00 O ATOM 411 CB ARG A 28 -2.203 -6.433 13.875 1.00 0.00 C ATOM 412 CG ARG A 28 -3.167 -6.719 15.016 1.00 0.00 C ATOM 413 CD ARG A 28 -3.870 -8.054 14.829 1.00 0.00 C ATOM 414 NE ARG A 28 -4.827 -8.330 15.898 1.00 0.00 N ATOM 415 CZ ARG A 28 -5.791 -9.243 15.811 1.00 0.00 C ATOM 416 NH1 ARG A 28 -5.932 -9.963 14.706 1.00 0.00 N ATOM 417 NH2 ARG A 28 -6.621 -9.432 16.826 1.00 0.00 N ATOM 0 H ARG A 28 -0.373 -5.748 12.334 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.110 -4.299 14.120 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.764 -6.389 12.941 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.503 -7.264 13.787 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.624 -6.722 15.961 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.908 -5.922 15.077 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.388 -8.058 13.870 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.128 -8.851 14.794 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.752 -7.792 16.761 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.300 -9.818 13.919 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.672 -10.662 14.644 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.522 -8.877 17.676 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.359 -10.132 16.757 1.00 0.00 H new ATOM 431 N ILE A 29 0.623 -5.723 15.235 1.00 0.00 N ATOM 432 CA ILE A 29 1.473 -5.845 16.413 1.00 0.00 C ATOM 433 C ILE A 29 2.241 -4.547 16.673 1.00 0.00 C ATOM 434 O ILE A 29 2.573 -4.231 17.815 1.00 0.00 O ATOM 435 CB ILE A 29 2.455 -7.046 16.301 1.00 0.00 C ATOM 436 CG1 ILE A 29 3.214 -7.255 17.618 1.00 0.00 C ATOM 437 CG2 ILE A 29 3.433 -6.848 15.153 1.00 0.00 C ATOM 438 CD1 ILE A 29 2.319 -7.606 18.790 1.00 0.00 C ATOM 0 H ILE A 29 1.031 -6.084 14.373 1.00 0.00 H new ATOM 0 HA ILE A 29 0.816 -6.036 17.261 1.00 0.00 H new ATOM 0 HB ILE A 29 1.865 -7.939 16.096 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.947 -8.050 17.482 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.768 -6.347 17.855 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.107 -7.703 15.098 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.882 -6.760 14.217 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.011 -5.939 15.320 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.927 -7.738 19.685 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.602 -6.802 18.954 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.784 -8.531 18.575 1.00 0.00 H new ATOM 450 N ARG A 30 2.509 -3.784 15.620 1.00 0.00 N ATOM 451 CA ARG A 30 3.199 -2.508 15.767 1.00 0.00 C ATOM 452 C ARG A 30 2.250 -1.354 15.480 1.00 0.00 C ATOM 453 O ARG A 30 1.579 -0.884 16.422 1.00 0.00 O ATOM 454 CB ARG A 30 4.401 -2.418 14.829 1.00 0.00 C ATOM 455 CG ARG A 30 5.442 -3.499 15.038 1.00 0.00 C ATOM 456 CD ARG A 30 6.643 -3.273 14.137 1.00 0.00 C ATOM 457 NE ARG A 30 6.243 -3.036 12.750 1.00 0.00 N ATOM 458 CZ ARG A 30 7.102 -2.914 11.742 1.00 0.00 C ATOM 459 NH1 ARG A 30 8.404 -3.041 11.957 1.00 0.00 N ATOM 460 NH2 ARG A 30 6.656 -2.674 10.518 1.00 0.00 N ATOM 461 OXT ARG A 30 2.176 -0.918 14.313 1.00 0.00 O ATOM 0 H ARG A 30 2.261 -4.025 14.660 1.00 0.00 H new ATOM 0 HA ARG A 30 3.552 -2.442 16.796 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.047 -2.466 13.799 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.875 -1.445 14.958 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.760 -3.507 16.080 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.005 -4.476 14.831 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.216 -2.420 14.501 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.300 -4.141 14.183 1.00 0.00 H new ATOM 0 HE ARG A 30 5.247 -2.960 12.544 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.749 -3.233 12.897 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.060 -2.947 11.182 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.654 -2.583 10.349 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.314 -2.580 9.745 1.00 0.00 H new TER 475 ARG A 30