USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 250 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 HIS : no HD1:sc=-0.00563 X(o=-0.0056,f=-0.067) USER MOD Single : A 1 HIS N :NH3+ -175:sc= 0 (180deg=-0.0191) USER MOD Single : A 2 SER OG : rot -53:sc= 1.12 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -17.877 -4.110 4.129 1.00 0.00 N ATOM 2 CA HIS A 1 -18.322 -4.354 5.536 1.00 0.00 C ATOM 3 C HIS A 1 -17.428 -3.583 6.515 1.00 0.00 C ATOM 4 O HIS A 1 -16.225 -3.749 6.520 1.00 0.00 O ATOM 5 CB HIS A 1 -18.178 -5.864 5.755 1.00 0.00 C ATOM 6 CG HIS A 1 -19.297 -6.588 5.054 1.00 0.00 C ATOM 7 ND1 HIS A 1 -19.139 -7.153 3.798 1.00 0.00 N ATOM 8 CD2 HIS A 1 -20.596 -6.842 5.419 1.00 0.00 C ATOM 9 CE1 HIS A 1 -20.315 -7.712 3.455 1.00 0.00 C ATOM 10 NE2 HIS A 1 -21.236 -7.552 4.408 1.00 0.00 N ATOM 0 H1 HIS A 1 -18.540 -4.568 3.471 1.00 0.00 H new ATOM 0 H2 HIS A 1 -17.857 -3.087 3.944 1.00 0.00 H new ATOM 0 H3 HIS A 1 -16.925 -4.506 3.992 1.00 0.00 H new ATOM 0 HA HIS A 1 -19.345 -4.018 5.703 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -17.216 -6.206 5.374 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -18.197 -6.090 6.821 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -21.052 -6.537 6.349 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -20.492 -8.227 2.522 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -22.202 -7.880 4.397 1.00 0.00 H new ATOM 17 N SER A 2 -18.020 -2.744 7.340 1.00 0.00 N ATOM 18 CA SER A 2 -17.237 -1.939 8.341 1.00 0.00 C ATOM 19 C SER A 2 -16.094 -1.147 7.669 1.00 0.00 C ATOM 20 O SER A 2 -15.028 -0.981 8.232 1.00 0.00 O ATOM 21 CB SER A 2 -16.699 -2.963 9.360 1.00 0.00 C ATOM 22 OG SER A 2 -15.433 -3.463 8.942 1.00 0.00 O ATOM 0 H SER A 2 -19.027 -2.581 7.362 1.00 0.00 H new ATOM 0 HA SER A 2 -17.861 -1.186 8.823 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.607 -2.496 10.340 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.405 -3.786 9.465 1.00 0.00 H new ATOM 0 HG SER A 2 -15.502 -3.802 8.025 1.00 0.00 H new ATOM 28 N VAL A 3 -16.316 -0.637 6.478 1.00 0.00 N ATOM 29 CA VAL A 3 -15.248 0.156 5.786 1.00 0.00 C ATOM 30 C VAL A 3 -15.710 1.611 5.581 1.00 0.00 C ATOM 31 O VAL A 3 -15.297 2.277 4.649 1.00 0.00 O ATOM 32 CB VAL A 3 -15.026 -0.542 4.433 1.00 0.00 C ATOM 33 CG1 VAL A 3 -13.782 0.037 3.751 1.00 0.00 C ATOM 34 CG2 VAL A 3 -14.820 -2.045 4.648 1.00 0.00 C ATOM 0 H VAL A 3 -17.188 -0.736 5.957 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.328 0.196 6.370 1.00 0.00 H new ATOM 0 HB VAL A 3 -15.902 -0.379 3.805 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -13.628 -0.460 2.793 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -13.921 1.106 3.587 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -12.911 -0.123 4.387 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -14.664 -2.532 3.686 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -13.948 -2.206 5.282 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -15.702 -2.468 5.130 1.00 0.00 H new ATOM 44 N SER A 4 -16.557 2.114 6.451 1.00 0.00 N ATOM 45 CA SER A 4 -17.035 3.528 6.308 1.00 0.00 C ATOM 46 C SER A 4 -15.869 4.500 6.499 1.00 0.00 C ATOM 47 O SER A 4 -15.763 5.503 5.819 1.00 0.00 O ATOM 48 CB SER A 4 -18.080 3.715 7.409 1.00 0.00 C ATOM 49 OG SER A 4 -19.380 3.522 6.862 1.00 0.00 O ATOM 0 H SER A 4 -16.936 1.608 7.251 1.00 0.00 H new ATOM 0 HA SER A 4 -17.453 3.723 5.320 1.00 0.00 H new ATOM 0 HB2 SER A 4 -17.904 3.005 8.217 1.00 0.00 H new ATOM 0 HB3 SER A 4 -17.998 4.714 7.838 1.00 0.00 H new ATOM 0 HG SER A 4 -20.052 3.640 7.566 1.00 0.00 H new ATOM 55 N HIS A 5 -14.996 4.196 7.416 1.00 0.00 N ATOM 56 CA HIS A 5 -13.815 5.078 7.669 1.00 0.00 C ATOM 57 C HIS A 5 -12.521 4.353 7.263 1.00 0.00 C ATOM 58 O HIS A 5 -11.484 4.536 7.872 1.00 0.00 O ATOM 59 CB HIS A 5 -13.840 5.347 9.179 1.00 0.00 C ATOM 60 CG HIS A 5 -13.868 6.831 9.428 1.00 0.00 C ATOM 61 ND1 HIS A 5 -15.021 7.586 9.274 1.00 0.00 N ATOM 62 CD2 HIS A 5 -12.892 7.712 9.823 1.00 0.00 C ATOM 63 CE1 HIS A 5 -14.712 8.862 9.574 1.00 0.00 C ATOM 64 NE2 HIS A 5 -13.427 8.994 9.913 1.00 0.00 N ATOM 0 H HIS A 5 -15.047 3.367 8.009 1.00 0.00 H new ATOM 0 HA HIS A 5 -13.852 6.003 7.093 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -14.715 4.876 9.628 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -12.963 4.905 9.652 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.865 7.450 10.032 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -15.418 9.679 9.544 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -12.942 9.850 10.180 1.00 0.00 H new ATOM 72 N ALA A 6 -12.582 3.534 6.232 1.00 0.00 N ATOM 73 CA ALA A 6 -11.367 2.785 5.764 1.00 0.00 C ATOM 74 C ALA A 6 -10.699 2.037 6.931 1.00 0.00 C ATOM 75 O ALA A 6 -9.487 2.039 7.067 1.00 0.00 O ATOM 76 CB ALA A 6 -10.429 3.853 5.194 1.00 0.00 C ATOM 0 H ALA A 6 -13.428 3.353 5.692 1.00 0.00 H new ATOM 0 HA ALA A 6 -11.620 2.029 5.021 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.517 3.380 4.831 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -10.923 4.369 4.370 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -10.179 4.572 5.974 1.00 0.00 H new ATOM 82 N ARG A 7 -11.478 1.397 7.771 1.00 0.00 N ATOM 83 CA ARG A 7 -10.886 0.651 8.930 1.00 0.00 C ATOM 84 C ARG A 7 -9.992 -0.502 8.439 1.00 0.00 C ATOM 85 O ARG A 7 -8.847 -0.593 8.841 1.00 0.00 O ATOM 86 CB ARG A 7 -12.077 0.113 9.735 1.00 0.00 C ATOM 87 CG ARG A 7 -11.782 0.236 11.234 1.00 0.00 C ATOM 88 CD ARG A 7 -10.779 -0.846 11.655 1.00 0.00 C ATOM 89 NE ARG A 7 -9.458 -0.154 11.717 1.00 0.00 N ATOM 90 CZ ARG A 7 -8.924 0.141 12.874 1.00 0.00 C ATOM 91 NH1 ARG A 7 -9.326 1.199 13.528 1.00 0.00 N ATOM 92 NH2 ARG A 7 -7.987 -0.624 13.373 1.00 0.00 N ATOM 0 H ARG A 7 -12.495 1.358 7.705 1.00 0.00 H new ATOM 0 HA ARG A 7 -10.253 1.297 9.538 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -12.980 0.671 9.485 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -12.264 -0.929 9.475 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -11.379 1.224 11.455 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -12.704 0.132 11.806 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -11.045 -1.274 12.621 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.760 -1.666 10.937 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.970 0.090 10.855 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -10.056 1.794 13.136 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.910 1.429 14.430 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.675 -1.448 12.860 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.569 -0.396 14.275 1.00 0.00 H new ATOM 106 N PRO A 8 -10.533 -1.348 7.583 1.00 0.00 N ATOM 107 CA PRO A 8 -9.743 -2.489 7.052 1.00 0.00 C ATOM 108 C PRO A 8 -8.721 -1.992 6.017 1.00 0.00 C ATOM 109 O PRO A 8 -8.433 -0.814 5.934 1.00 0.00 O ATOM 110 CB PRO A 8 -10.796 -3.386 6.406 1.00 0.00 C ATOM 111 CG PRO A 8 -11.930 -2.476 6.061 1.00 0.00 C ATOM 112 CD PRO A 8 -11.901 -1.330 7.039 1.00 0.00 C ATOM 0 HA PRO A 8 -9.167 -3.010 7.817 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.402 -3.878 5.517 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -11.116 -4.172 7.090 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.832 -2.111 5.039 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.880 -3.007 6.120 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.121 -0.382 6.547 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.644 -1.460 7.826 1.00 0.00 H new ATOM 120 N ARG A 9 -8.173 -2.881 5.226 1.00 0.00 N ATOM 121 CA ARG A 9 -7.170 -2.455 4.198 1.00 0.00 C ATOM 122 C ARG A 9 -7.839 -2.237 2.828 1.00 0.00 C ATOM 123 O ARG A 9 -7.178 -2.227 1.805 1.00 0.00 O ATOM 124 CB ARG A 9 -6.160 -3.604 4.130 1.00 0.00 C ATOM 125 CG ARG A 9 -5.432 -3.731 5.475 1.00 0.00 C ATOM 126 CD ARG A 9 -3.927 -3.526 5.273 1.00 0.00 C ATOM 127 NE ARG A 9 -3.360 -3.456 6.653 1.00 0.00 N ATOM 128 CZ ARG A 9 -2.959 -4.547 7.251 1.00 0.00 C ATOM 129 NH1 ARG A 9 -1.732 -4.969 7.087 1.00 0.00 N ATOM 130 NH2 ARG A 9 -3.787 -5.213 8.013 1.00 0.00 N ATOM 0 H ARG A 9 -8.375 -3.881 5.246 1.00 0.00 H new ATOM 0 HA ARG A 9 -6.699 -1.508 4.461 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.671 -4.537 3.892 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.441 -3.422 3.332 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.817 -2.993 6.178 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.619 -4.713 5.909 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.489 -4.348 4.707 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.724 -2.611 4.716 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.286 -2.557 7.129 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.088 -4.447 6.493 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.419 -5.820 7.554 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.743 -4.881 8.140 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.477 -6.065 8.481 1.00 0.00 H new ATOM 144 N TRP A 10 -9.139 -2.050 2.801 1.00 0.00 N ATOM 145 CA TRP A 10 -9.844 -1.821 1.499 1.00 0.00 C ATOM 146 C TRP A 10 -9.381 -0.497 0.878 1.00 0.00 C ATOM 147 O TRP A 10 -9.022 -0.440 -0.283 1.00 0.00 O ATOM 148 CB TRP A 10 -11.334 -1.760 1.851 1.00 0.00 C ATOM 149 CG TRP A 10 -12.155 -1.945 0.613 1.00 0.00 C ATOM 150 CD1 TRP A 10 -12.298 -1.026 -0.372 1.00 0.00 C ATOM 151 CD2 TRP A 10 -12.948 -3.100 0.212 1.00 0.00 C ATOM 152 NE1 TRP A 10 -13.124 -1.546 -1.352 1.00 0.00 N ATOM 153 CE2 TRP A 10 -13.552 -2.822 -1.037 1.00 0.00 C ATOM 154 CE3 TRP A 10 -13.199 -4.351 0.805 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -14.375 -3.750 -1.675 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -14.027 -5.288 0.166 1.00 0.00 C ATOM 157 CH2 TRP A 10 -14.614 -4.988 -1.071 1.00 0.00 C ATOM 0 H TRP A 10 -9.741 -2.046 3.624 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.635 -2.606 0.773 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.577 -2.534 2.579 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.569 -0.802 2.314 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.842 -0.047 -0.389 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.385 -1.049 -2.203 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.752 -4.592 1.758 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -14.824 -3.514 -2.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.213 -6.245 0.630 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -15.250 -5.713 -1.557 1.00 0.00 H new ATOM 168 N PHE A 11 -9.376 0.564 1.650 1.00 0.00 N ATOM 169 CA PHE A 11 -8.924 1.885 1.112 1.00 0.00 C ATOM 170 C PHE A 11 -7.416 2.078 1.350 1.00 0.00 C ATOM 171 O PHE A 11 -6.891 3.160 1.173 1.00 0.00 O ATOM 172 CB PHE A 11 -9.728 2.930 1.892 1.00 0.00 C ATOM 173 CG PHE A 11 -11.017 3.230 1.162 1.00 0.00 C ATOM 174 CD1 PHE A 11 -10.998 4.019 0.005 1.00 0.00 C ATOM 175 CD2 PHE A 11 -12.229 2.719 1.642 1.00 0.00 C ATOM 176 CE1 PHE A 11 -12.192 4.296 -0.672 1.00 0.00 C ATOM 177 CE2 PHE A 11 -13.422 2.997 0.965 1.00 0.00 C ATOM 178 CZ PHE A 11 -13.404 3.785 -0.192 1.00 0.00 C ATOM 0 H PHE A 11 -9.665 0.571 2.628 1.00 0.00 H new ATOM 0 HA PHE A 11 -9.085 1.964 0.037 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -9.944 2.562 2.895 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.143 3.842 2.006 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -10.063 4.413 -0.365 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -12.243 2.111 2.534 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -12.178 4.904 -1.565 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -14.357 2.603 1.335 1.00 0.00 H new ATOM 0 HZ PHE A 11 -14.325 3.999 -0.714 1.00 0.00 H new ATOM 188 N TRP A 12 -6.715 1.038 1.747 1.00 0.00 N ATOM 189 CA TRP A 12 -5.245 1.161 1.993 1.00 0.00 C ATOM 190 C TRP A 12 -4.446 0.500 0.859 1.00 0.00 C ATOM 191 O TRP A 12 -3.260 0.260 0.993 1.00 0.00 O ATOM 192 CB TRP A 12 -5.004 0.421 3.313 1.00 0.00 C ATOM 193 CG TRP A 12 -5.234 1.342 4.470 1.00 0.00 C ATOM 194 CD1 TRP A 12 -6.447 1.690 4.961 1.00 0.00 C ATOM 195 CD2 TRP A 12 -4.247 2.032 5.292 1.00 0.00 C ATOM 196 NE1 TRP A 12 -6.266 2.551 6.030 1.00 0.00 N ATOM 197 CE2 TRP A 12 -4.928 2.791 6.273 1.00 0.00 C ATOM 198 CE3 TRP A 12 -2.841 2.072 5.281 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -4.239 3.563 7.209 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -2.145 2.848 6.222 1.00 0.00 C ATOM 201 CH2 TRP A 12 -2.842 3.591 7.184 1.00 0.00 C ATOM 0 H TRP A 12 -7.102 0.109 1.911 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.925 2.202 2.036 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.671 -0.438 3.384 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -3.985 0.036 3.342 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -7.400 1.351 4.581 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -7.028 2.958 6.572 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.294 1.503 4.545 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -4.781 4.135 7.947 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -1.065 2.872 6.204 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -2.300 4.185 7.905 1.00 0.00 H new ATOM 212 N PHE A 13 -5.076 0.208 -0.256 1.00 0.00 N ATOM 213 CA PHE A 13 -4.339 -0.436 -1.390 1.00 0.00 C ATOM 214 C PHE A 13 -3.229 0.493 -1.885 1.00 0.00 C ATOM 215 O PHE A 13 -2.075 0.112 -1.956 1.00 0.00 O ATOM 216 CB PHE A 13 -5.392 -0.668 -2.484 1.00 0.00 C ATOM 217 CG PHE A 13 -4.709 -1.024 -3.785 1.00 0.00 C ATOM 218 CD1 PHE A 13 -4.054 -2.254 -3.920 1.00 0.00 C ATOM 219 CD2 PHE A 13 -4.728 -0.121 -4.855 1.00 0.00 C ATOM 220 CE1 PHE A 13 -3.418 -2.581 -5.123 1.00 0.00 C ATOM 221 CE2 PHE A 13 -4.092 -0.447 -6.059 1.00 0.00 C ATOM 222 CZ PHE A 13 -3.437 -1.677 -6.193 1.00 0.00 C ATOM 0 H PHE A 13 -6.065 0.387 -0.429 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.862 -1.371 -1.096 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.068 -1.469 -2.187 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.998 0.229 -2.614 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.040 -2.951 -3.095 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.234 0.828 -4.751 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.913 -3.530 -5.226 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.107 0.250 -6.884 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.946 -1.929 -7.121 1.00 0.00 H new ATOM 232 N SER A 14 -3.574 1.707 -2.212 1.00 0.00 N ATOM 233 CA SER A 14 -2.547 2.687 -2.691 1.00 0.00 C ATOM 234 C SER A 14 -1.498 2.914 -1.599 1.00 0.00 C ATOM 235 O SER A 14 -0.331 3.116 -1.874 1.00 0.00 O ATOM 236 CB SER A 14 -3.320 3.978 -2.979 1.00 0.00 C ATOM 237 OG SER A 14 -2.573 4.785 -3.880 1.00 0.00 O ATOM 0 H SER A 14 -4.527 2.069 -2.169 1.00 0.00 H new ATOM 0 HA SER A 14 -2.018 2.334 -3.576 1.00 0.00 H new ATOM 0 HB2 SER A 14 -4.295 3.743 -3.406 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.501 4.521 -2.051 1.00 0.00 H new ATOM 0 HG SER A 14 -3.067 5.610 -4.066 1.00 0.00 H new ATOM 243 N LEU A 15 -1.913 2.856 -0.361 1.00 0.00 N ATOM 244 CA LEU A 15 -0.955 3.040 0.770 1.00 0.00 C ATOM 245 C LEU A 15 -0.015 1.830 0.845 1.00 0.00 C ATOM 246 O LEU A 15 1.173 1.973 1.065 1.00 0.00 O ATOM 247 CB LEU A 15 -1.832 3.131 2.029 1.00 0.00 C ATOM 248 CG LEU A 15 -1.264 4.177 3.000 1.00 0.00 C ATOM 249 CD1 LEU A 15 0.152 3.782 3.423 1.00 0.00 C ATOM 250 CD2 LEU A 15 -1.229 5.550 2.320 1.00 0.00 C ATOM 0 H LEU A 15 -2.880 2.688 -0.083 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.332 3.927 0.655 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.852 3.398 1.752 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.879 2.158 2.519 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.903 4.225 3.882 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.548 4.529 4.111 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.127 2.811 3.917 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.792 3.725 2.543 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.825 6.289 3.012 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.597 5.501 1.433 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.239 5.838 2.030 1.00 0.00 H new ATOM 262 N LEU A 16 -0.540 0.642 0.646 1.00 0.00 N ATOM 263 CA LEU A 16 0.315 -0.587 0.686 1.00 0.00 C ATOM 264 C LEU A 16 1.345 -0.542 -0.444 1.00 0.00 C ATOM 265 O LEU A 16 2.496 -0.896 -0.266 1.00 0.00 O ATOM 266 CB LEU A 16 -0.653 -1.761 0.488 1.00 0.00 C ATOM 267 CG LEU A 16 -0.005 -3.058 0.988 1.00 0.00 C ATOM 268 CD1 LEU A 16 -1.020 -3.861 1.805 1.00 0.00 C ATOM 269 CD2 LEU A 16 0.453 -3.893 -0.212 1.00 0.00 C ATOM 0 H LEU A 16 -1.528 0.472 0.457 1.00 0.00 H new ATOM 0 HA LEU A 16 0.868 -0.676 1.621 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.581 -1.575 1.029 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.913 -1.856 -0.566 1.00 0.00 H new ATOM 0 HG LEU A 16 0.852 -2.814 1.615 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.556 -4.782 2.158 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.349 -3.269 2.659 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.879 -4.105 1.180 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.914 -4.815 0.141 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.407 -4.133 -0.837 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.178 -3.325 -0.795 1.00 0.00 H new ATOM 281 N LEU A 17 0.935 -0.087 -1.596 1.00 0.00 N ATOM 282 CA LEU A 17 1.877 0.018 -2.754 1.00 0.00 C ATOM 283 C LEU A 17 2.993 1.013 -2.421 1.00 0.00 C ATOM 284 O LEU A 17 4.112 0.890 -2.885 1.00 0.00 O ATOM 285 CB LEU A 17 1.022 0.520 -3.924 1.00 0.00 C ATOM 286 CG LEU A 17 1.640 0.058 -5.247 1.00 0.00 C ATOM 287 CD1 LEU A 17 0.528 -0.261 -6.249 1.00 0.00 C ATOM 288 CD2 LEU A 17 2.533 1.167 -5.811 1.00 0.00 C ATOM 0 H LEU A 17 -0.018 0.220 -1.789 1.00 0.00 H new ATOM 0 HA LEU A 17 2.357 -0.931 -2.993 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.005 0.139 -3.834 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.959 1.608 -3.901 1.00 0.00 H new ATOM 0 HG LEU A 17 2.238 -0.836 -5.073 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.969 -0.590 -7.190 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.106 -1.053 -5.849 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.073 0.632 -6.422 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.972 0.837 -6.752 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.936 2.063 -5.983 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.327 1.392 -5.099 1.00 0.00 H new ATOM 300 N LEU A 18 2.690 1.984 -1.603 1.00 0.00 N ATOM 301 CA LEU A 18 3.714 2.993 -1.199 1.00 0.00 C ATOM 302 C LEU A 18 4.612 2.412 -0.104 1.00 0.00 C ATOM 303 O LEU A 18 5.794 2.694 -0.042 1.00 0.00 O ATOM 304 CB LEU A 18 2.915 4.186 -0.665 1.00 0.00 C ATOM 305 CG LEU A 18 3.787 5.444 -0.692 1.00 0.00 C ATOM 306 CD1 LEU A 18 3.722 6.083 -2.082 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.274 6.442 0.349 1.00 0.00 C ATOM 0 H LEU A 18 1.767 2.124 -1.192 1.00 0.00 H new ATOM 0 HA LEU A 18 4.362 3.282 -2.027 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.021 4.338 -1.270 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.580 3.986 0.353 1.00 0.00 H new ATOM 0 HG LEU A 18 4.818 5.174 -0.463 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.343 6.979 -2.100 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.086 5.374 -2.826 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.691 6.352 -2.311 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.894 7.338 0.331 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.243 6.710 0.119 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.319 5.990 1.340 1.00 0.00 H new ATOM 319 N ALA A 19 4.051 1.597 0.752 1.00 0.00 N ATOM 320 CA ALA A 19 4.853 0.976 1.854 1.00 0.00 C ATOM 321 C ALA A 19 6.010 0.154 1.272 1.00 0.00 C ATOM 322 O ALA A 19 7.112 0.174 1.787 1.00 0.00 O ATOM 323 CB ALA A 19 3.871 0.070 2.603 1.00 0.00 C ATOM 0 H ALA A 19 3.066 1.332 0.736 1.00 0.00 H new ATOM 0 HA ALA A 19 5.296 1.724 2.511 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.386 -0.422 3.428 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.049 0.669 2.994 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.478 -0.683 1.920 1.00 0.00 H new ATOM 329 N ALA A 20 5.769 -0.558 0.196 1.00 0.00 N ATOM 330 CA ALA A 20 6.859 -1.373 -0.430 1.00 0.00 C ATOM 331 C ALA A 20 7.992 -0.455 -0.909 1.00 0.00 C ATOM 332 O ALA A 20 9.159 -0.761 -0.745 1.00 0.00 O ATOM 333 CB ALA A 20 6.203 -2.081 -1.618 1.00 0.00 C ATOM 0 H ALA A 20 4.866 -0.610 -0.275 1.00 0.00 H new ATOM 0 HA ALA A 20 7.296 -2.084 0.271 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.943 -2.699 -2.127 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.388 -2.711 -1.261 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.810 -1.338 -2.313 1.00 0.00 H new ATOM 339 N GLY A 21 7.653 0.673 -1.490 1.00 0.00 N ATOM 340 CA GLY A 21 8.700 1.623 -1.974 1.00 0.00 C ATOM 341 C GLY A 21 9.487 2.174 -0.778 1.00 0.00 C ATOM 342 O GLY A 21 10.693 2.314 -0.835 1.00 0.00 O ATOM 0 H GLY A 21 6.692 0.975 -1.649 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.375 1.116 -2.664 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.236 2.441 -2.525 1.00 0.00 H new ATOM 346 N VAL A 22 8.811 2.478 0.307 1.00 0.00 N ATOM 347 CA VAL A 22 9.519 3.012 1.515 1.00 0.00 C ATOM 348 C VAL A 22 10.501 1.961 2.054 1.00 0.00 C ATOM 349 O VAL A 22 11.608 2.282 2.447 1.00 0.00 O ATOM 350 CB VAL A 22 8.412 3.306 2.539 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.037 3.669 3.890 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.559 4.480 2.050 1.00 0.00 C ATOM 0 H VAL A 22 7.801 2.379 0.407 1.00 0.00 H new ATOM 0 HA VAL A 22 10.102 3.906 1.293 1.00 0.00 H new ATOM 0 HB VAL A 22 7.788 2.419 2.653 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.247 3.876 4.612 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.644 2.837 4.245 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.665 4.553 3.775 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.774 4.687 2.777 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.188 5.363 1.933 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.107 4.227 1.091 1.00 0.00 H new ATOM 362 N GLY A 23 10.106 0.708 2.066 1.00 0.00 N ATOM 363 CA GLY A 23 11.012 -0.369 2.570 1.00 0.00 C ATOM 364 C GLY A 23 12.269 -0.436 1.693 1.00 0.00 C ATOM 365 O GLY A 23 13.372 -0.570 2.190 1.00 0.00 O ATOM 0 H GLY A 23 9.192 0.387 1.747 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.289 -0.170 3.605 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.495 -1.329 2.557 1.00 0.00 H new ATOM 369 N ILE A 24 12.111 -0.333 0.395 1.00 0.00 N ATOM 370 CA ILE A 24 13.302 -0.380 -0.512 1.00 0.00 C ATOM 371 C ILE A 24 14.173 0.863 -0.290 1.00 0.00 C ATOM 372 O ILE A 24 15.384 0.784 -0.321 1.00 0.00 O ATOM 373 CB ILE A 24 12.737 -0.402 -1.939 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.965 -1.707 -2.168 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.883 -0.311 -2.952 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.908 -1.494 -3.253 1.00 0.00 C ATOM 0 H ILE A 24 11.213 -0.219 -0.074 1.00 0.00 H new ATOM 0 HA ILE A 24 13.929 -1.251 -0.323 1.00 0.00 H new ATOM 0 HB ILE A 24 12.067 0.448 -2.069 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.651 -2.500 -2.465 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.490 -2.028 -1.241 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.477 -0.327 -3.963 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.433 0.617 -2.797 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.555 -1.158 -2.818 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.360 -2.422 -3.415 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.215 -0.714 -2.938 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.395 -1.194 -4.181 1.00 0.00 H new ATOM 388 N TYR A 25 13.571 2.008 -0.046 1.00 0.00 N ATOM 389 CA TYR A 25 14.389 3.236 0.201 1.00 0.00 C ATOM 390 C TYR A 25 15.198 3.064 1.492 1.00 0.00 C ATOM 391 O TYR A 25 16.255 3.643 1.654 1.00 0.00 O ATOM 392 CB TYR A 25 13.394 4.388 0.335 1.00 0.00 C ATOM 393 CG TYR A 25 14.122 5.691 0.096 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.215 6.214 -1.199 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.705 6.373 1.170 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.892 7.419 -1.419 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.381 7.578 0.950 1.00 0.00 C ATOM 398 CZ TYR A 25 15.473 8.102 -0.345 1.00 0.00 C ATOM 399 OH TYR A 25 16.139 9.291 -0.563 1.00 0.00 O ATOM 0 H TYR A 25 12.560 2.141 -0.008 1.00 0.00 H new ATOM 0 HA TYR A 25 15.097 3.425 -0.606 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.583 4.272 -0.384 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.943 4.384 1.328 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.765 5.688 -2.028 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.633 5.969 2.169 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.966 7.822 -2.418 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.832 8.104 1.779 1.00 0.00 H new ATOM 0 HH TYR A 25 16.482 9.635 0.288 1.00 0.00 H new ATOM 409 N LEU A 26 14.721 2.248 2.401 1.00 0.00 N ATOM 410 CA LEU A 26 15.479 2.003 3.662 1.00 0.00 C ATOM 411 C LEU A 26 16.608 1.002 3.376 1.00 0.00 C ATOM 412 O LEU A 26 17.621 0.984 4.048 1.00 0.00 O ATOM 413 CB LEU A 26 14.460 1.405 4.642 1.00 0.00 C ATOM 414 CG LEU A 26 14.025 2.463 5.667 1.00 0.00 C ATOM 415 CD1 LEU A 26 15.246 2.969 6.442 1.00 0.00 C ATOM 416 CD2 LEU A 26 13.353 3.638 4.948 1.00 0.00 C ATOM 0 H LEU A 26 13.839 1.742 2.321 1.00 0.00 H new ATOM 0 HA LEU A 26 15.930 2.908 4.068 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.591 1.039 4.096 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.898 0.549 5.156 1.00 0.00 H new ATOM 0 HG LEU A 26 13.317 2.013 6.363 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.931 3.719 7.167 1.00 0.00 H new ATOM 0 HD12 LEU A 26 15.717 2.136 6.963 1.00 0.00 H new ATOM 0 HD13 LEU A 26 15.959 3.413 5.748 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.047 4.385 5.680 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.056 4.085 4.246 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.477 3.280 4.406 1.00 0.00 H new ATOM 428 N LEU A 27 16.435 0.175 2.367 1.00 0.00 N ATOM 429 CA LEU A 27 17.487 -0.826 2.011 1.00 0.00 C ATOM 430 C LEU A 27 17.787 -0.797 0.498 1.00 0.00 C ATOM 431 O LEU A 27 17.702 -1.816 -0.163 1.00 0.00 O ATOM 432 CB LEU A 27 16.873 -2.173 2.402 1.00 0.00 C ATOM 433 CG LEU A 27 17.991 -3.190 2.655 1.00 0.00 C ATOM 434 CD1 LEU A 27 17.950 -3.645 4.115 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.799 -4.400 1.738 1.00 0.00 C ATOM 0 H LEU A 27 15.605 0.154 1.775 1.00 0.00 H new ATOM 0 HA LEU A 27 18.432 -0.627 2.517 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.261 -2.060 3.297 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.216 -2.529 1.609 1.00 0.00 H new ATOM 0 HG LEU A 27 18.955 -2.726 2.447 1.00 0.00 H new ATOM 0 HD11 LEU A 27 18.746 -4.368 4.293 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.089 -2.784 4.769 1.00 0.00 H new ATOM 0 HD13 LEU A 27 16.986 -4.108 4.325 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.594 -5.123 1.918 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.834 -4.863 1.944 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.832 -4.077 0.698 1.00 0.00 H new ATOM 447 N PRO A 28 18.133 0.366 -0.016 1.00 0.00 N ATOM 448 CA PRO A 28 18.445 0.497 -1.454 1.00 0.00 C ATOM 449 C PRO A 28 19.943 0.267 -1.716 1.00 0.00 C ATOM 450 O PRO A 28 20.338 -0.068 -2.817 1.00 0.00 O ATOM 451 CB PRO A 28 18.034 1.936 -1.760 1.00 0.00 C ATOM 452 CG PRO A 28 18.097 2.674 -0.450 1.00 0.00 C ATOM 453 CD PRO A 28 18.265 1.658 0.662 1.00 0.00 C ATOM 0 HA PRO A 28 17.932 -0.234 -2.080 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.704 2.385 -2.493 1.00 0.00 H new ATOM 0 HB3 PRO A 28 17.029 1.974 -2.181 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.930 3.377 -0.450 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.188 3.256 -0.298 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.235 1.756 1.149 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.506 1.783 1.435 1.00 0.00 H new ATOM 461 N ASN A 29 20.776 0.435 -0.714 1.00 0.00 N ATOM 462 CA ASN A 29 22.246 0.218 -0.906 1.00 0.00 C ATOM 463 C ASN A 29 22.638 -1.229 -0.558 1.00 0.00 C ATOM 464 O ASN A 29 23.745 -1.650 -0.832 1.00 0.00 O ATOM 465 CB ASN A 29 22.926 1.200 0.053 1.00 0.00 C ATOM 466 CG ASN A 29 23.137 2.544 -0.651 1.00 0.00 C ATOM 467 OD1 ASN A 29 24.247 2.887 -1.007 1.00 0.00 O ATOM 468 ND2 ASN A 29 22.114 3.325 -0.866 1.00 0.00 N ATOM 0 H ASN A 29 20.500 0.713 0.228 1.00 0.00 H new ATOM 0 HA ASN A 29 22.544 0.381 -1.942 1.00 0.00 H new ATOM 0 HB2 ASN A 29 22.313 1.337 0.944 1.00 0.00 H new ATOM 0 HB3 ASN A 29 23.883 0.797 0.384 1.00 0.00 H new ATOM 0 HD21 ASN A 29 22.247 4.222 -1.332 1.00 0.00 H new ATOM 0 HD22 ASN A 29 21.182 3.038 -0.568 1.00 0.00 H new ATOM 475 N ARG A 30 21.742 -1.988 0.045 1.00 0.00 N ATOM 476 CA ARG A 30 22.054 -3.409 0.418 1.00 0.00 C ATOM 477 C ARG A 30 23.300 -3.473 1.324 1.00 0.00 C ATOM 478 O ARG A 30 24.127 -4.349 1.118 1.00 0.00 O ATOM 479 CB ARG A 30 22.293 -4.141 -0.912 1.00 0.00 C ATOM 480 CG ARG A 30 21.015 -4.117 -1.757 1.00 0.00 C ATOM 481 CD ARG A 30 20.958 -5.367 -2.642 1.00 0.00 C ATOM 482 NE ARG A 30 22.011 -5.159 -3.677 1.00 0.00 N ATOM 483 CZ ARG A 30 21.684 -5.098 -4.940 1.00 0.00 C ATOM 484 NH1 ARG A 30 21.253 -3.974 -5.450 1.00 0.00 N ATOM 485 NH2 ARG A 30 21.788 -6.163 -5.692 1.00 0.00 N ATOM 486 OXT ARG A 30 23.401 -2.645 2.216 1.00 0.00 O ATOM 0 H ARG A 30 20.803 -1.679 0.295 1.00 0.00 H new ATOM 0 HA ARG A 30 21.243 -3.869 0.983 1.00 0.00 H new ATOM 0 HB2 ARG A 30 23.109 -3.666 -1.457 1.00 0.00 H new ATOM 0 HB3 ARG A 30 22.594 -5.171 -0.721 1.00 0.00 H new ATOM 0 HG2 ARG A 30 20.140 -4.078 -1.109 1.00 0.00 H new ATOM 0 HG3 ARG A 30 20.993 -3.220 -2.376 1.00 0.00 H new ATOM 0 HD2 ARG A 30 21.149 -6.270 -2.062 1.00 0.00 H new ATOM 0 HD3 ARG A 30 19.975 -5.483 -3.098 1.00 0.00 H new ATOM 0 HE ARG A 30 22.988 -5.064 -3.398 1.00 0.00 H new ATOM 0 HH11 ARG A 30 21.172 -3.145 -4.862 1.00 0.00 H new ATOM 0 HH12 ARG A 30 20.998 -3.926 -6.436 1.00 0.00 H new ATOM 0 HH21 ARG A 30 22.124 -7.039 -5.292 1.00 0.00 H new ATOM 0 HH22 ARG A 30 21.533 -6.118 -6.679 1.00 0.00 H new TER 500 ARG A 30