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=-0.00812 X(o=-0.0081,f=-0.0098) USER MOD Single : A 1 HIS N :NH3+ 142:sc= -0.223 (180deg=-0.296) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.0293 X(o=-0.029,f=-0.023) 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=-0.000813 X(o=-0.00081,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -11.899 -16.973 6.566 1.00 0.00 N ATOM 2 CA HIS A 1 -13.250 -17.595 6.724 1.00 0.00 C ATOM 3 C HIS A 1 -14.334 -16.511 6.750 1.00 0.00 C ATOM 4 O HIS A 1 -14.214 -15.527 7.457 1.00 0.00 O ATOM 5 CB HIS A 1 -13.199 -18.335 8.065 1.00 0.00 C ATOM 6 CG HIS A 1 -12.641 -19.718 7.862 1.00 0.00 C ATOM 7 ND1 HIS A 1 -11.457 -20.133 8.451 1.00 0.00 N ATOM 8 CD2 HIS A 1 -13.095 -20.793 7.137 1.00 0.00 C ATOM 9 CE1 HIS A 1 -11.240 -21.406 8.075 1.00 0.00 C ATOM 10 NE2 HIS A 1 -12.208 -21.858 7.273 1.00 0.00 N ATOM 0 H1 HIS A 1 -11.208 -17.491 7.146 1.00 0.00 H new ATOM 0 H2 HIS A 1 -11.613 -17.014 5.567 1.00 0.00 H new ATOM 0 H3 HIS A 1 -11.935 -15.981 6.875 1.00 0.00 H new ATOM 0 HA HIS A 1 -13.491 -18.266 5.899 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -12.580 -17.783 8.772 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -14.198 -18.396 8.496 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -14.002 -20.810 6.551 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -10.387 -21.992 8.384 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -12.282 -22.784 6.851 1.00 0.00 H new ATOM 17 N SER A 2 -15.389 -16.687 5.984 1.00 0.00 N ATOM 18 CA SER A 2 -16.501 -15.676 5.948 1.00 0.00 C ATOM 19 C SER A 2 -15.952 -14.263 5.686 1.00 0.00 C ATOM 20 O SER A 2 -16.330 -13.311 6.344 1.00 0.00 O ATOM 21 CB SER A 2 -17.162 -15.756 7.328 1.00 0.00 C ATOM 22 OG SER A 2 -18.480 -15.227 7.249 1.00 0.00 O ATOM 0 H SER A 2 -15.529 -17.495 5.377 1.00 0.00 H new ATOM 0 HA SER A 2 -17.209 -15.882 5.145 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.193 -16.791 7.670 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.576 -15.197 8.058 1.00 0.00 H new ATOM 0 HG SER A 2 -18.906 -15.278 8.130 1.00 0.00 H new ATOM 28 N VAL A 3 -15.062 -14.127 4.726 1.00 0.00 N ATOM 29 CA VAL A 3 -14.473 -12.783 4.401 1.00 0.00 C ATOM 30 C VAL A 3 -13.864 -12.134 5.660 1.00 0.00 C ATOM 31 O VAL A 3 -13.851 -10.925 5.802 1.00 0.00 O ATOM 32 CB VAL A 3 -15.640 -11.939 3.859 1.00 0.00 C ATOM 33 CG1 VAL A 3 -15.096 -10.657 3.220 1.00 0.00 C ATOM 34 CG2 VAL A 3 -16.412 -12.735 2.800 1.00 0.00 C ATOM 0 H VAL A 3 -14.716 -14.895 4.150 1.00 0.00 H new ATOM 0 HA VAL A 3 -13.665 -12.863 3.673 1.00 0.00 H new ATOM 0 HB VAL A 3 -16.306 -11.687 4.684 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -15.925 -10.061 2.837 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -14.550 -10.081 3.967 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -14.426 -10.915 2.400 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -17.237 -12.131 2.421 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -15.743 -12.992 1.979 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -16.806 -13.648 3.247 1.00 0.00 H new ATOM 44 N SER A 4 -13.356 -12.929 6.572 1.00 0.00 N ATOM 45 CA SER A 4 -12.748 -12.362 7.817 1.00 0.00 C ATOM 46 C SER A 4 -11.227 -12.553 7.823 1.00 0.00 C ATOM 47 O SER A 4 -10.521 -11.929 8.591 1.00 0.00 O ATOM 48 CB SER A 4 -13.391 -13.142 8.964 1.00 0.00 C ATOM 49 OG SER A 4 -13.353 -12.356 10.147 1.00 0.00 O ATOM 0 H SER A 4 -13.336 -13.947 6.507 1.00 0.00 H new ATOM 0 HA SER A 4 -12.923 -11.289 7.899 1.00 0.00 H new ATOM 0 HB2 SER A 4 -14.422 -13.394 8.714 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.862 -14.082 9.121 1.00 0.00 H new ATOM 0 HG SER A 4 -13.766 -12.853 10.884 1.00 0.00 H new ATOM 55 N HIS A 5 -10.718 -13.406 6.974 1.00 0.00 N ATOM 56 CA HIS A 5 -9.241 -13.639 6.925 1.00 0.00 C ATOM 57 C HIS A 5 -8.766 -13.677 5.468 1.00 0.00 C ATOM 58 O HIS A 5 -8.264 -14.677 4.991 1.00 0.00 O ATOM 59 CB HIS A 5 -9.026 -14.995 7.600 1.00 0.00 C ATOM 60 CG HIS A 5 -9.140 -14.844 9.094 1.00 0.00 C ATOM 61 ND1 HIS A 5 -10.053 -15.570 9.843 1.00 0.00 N ATOM 62 CD2 HIS A 5 -8.463 -14.056 9.991 1.00 0.00 C ATOM 63 CE1 HIS A 5 -9.902 -15.205 11.130 1.00 0.00 C ATOM 64 NE2 HIS A 5 -8.946 -14.285 11.276 1.00 0.00 N ATOM 0 H HIS A 5 -11.263 -13.955 6.309 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.679 -12.849 7.423 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.764 -15.712 7.240 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.044 -15.390 7.339 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.674 -13.363 9.738 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.484 -15.608 11.946 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -8.636 -13.845 12.142 1.00 0.00 H new ATOM 72 N ALA A 6 -8.929 -12.590 4.760 1.00 0.00 N ATOM 73 CA ALA A 6 -8.493 -12.546 3.330 1.00 0.00 C ATOM 74 C ALA A 6 -7.676 -11.279 3.059 1.00 0.00 C ATOM 75 O ALA A 6 -6.459 -11.301 3.073 1.00 0.00 O ATOM 76 CB ALA A 6 -9.794 -12.557 2.518 1.00 0.00 C ATOM 0 H ALA A 6 -9.346 -11.728 5.110 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.849 -13.385 3.065 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.559 -12.526 1.454 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -10.354 -13.466 2.740 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -10.395 -11.687 2.782 1.00 0.00 H new ATOM 82 N ARG A 7 -8.335 -10.179 2.813 1.00 0.00 N ATOM 83 CA ARG A 7 -7.608 -8.899 2.539 1.00 0.00 C ATOM 84 C ARG A 7 -8.405 -7.708 3.100 1.00 0.00 C ATOM 85 O ARG A 7 -9.219 -7.127 2.412 1.00 0.00 O ATOM 86 CB ARG A 7 -7.483 -8.819 1.007 1.00 0.00 C ATOM 87 CG ARG A 7 -8.872 -8.859 0.349 1.00 0.00 C ATOM 88 CD ARG A 7 -8.786 -9.605 -0.987 1.00 0.00 C ATOM 89 NE ARG A 7 -9.552 -8.762 -1.950 1.00 0.00 N ATOM 90 CZ ARG A 7 -8.923 -8.111 -2.894 1.00 0.00 C ATOM 91 NH1 ARG A 7 -8.306 -6.993 -2.616 1.00 0.00 N ATOM 92 NH2 ARG A 7 -8.913 -8.583 -4.114 1.00 0.00 N ATOM 0 H ARG A 7 -9.352 -10.109 2.789 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.628 -8.868 3.015 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.968 -7.901 0.726 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -6.878 -9.649 0.642 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -9.584 -9.355 1.009 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.239 -7.845 0.188 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.751 -9.726 -1.305 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -9.215 -10.604 -0.909 1.00 0.00 H new ATOM 0 HE ARG A 7 -10.567 -8.693 -1.872 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.315 -6.629 -1.663 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.815 -6.485 -3.352 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.395 -9.456 -4.327 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.423 -8.078 -4.852 1.00 0.00 H new ATOM 106 N PRO A 8 -8.143 -7.386 4.345 1.00 0.00 N ATOM 107 CA PRO A 8 -8.854 -6.257 5.011 1.00 0.00 C ATOM 108 C PRO A 8 -8.433 -4.895 4.428 1.00 0.00 C ATOM 109 O PRO A 8 -9.044 -3.883 4.715 1.00 0.00 O ATOM 110 CB PRO A 8 -8.425 -6.380 6.473 1.00 0.00 C ATOM 111 CG PRO A 8 -7.118 -7.102 6.431 1.00 0.00 C ATOM 112 CD PRO A 8 -7.170 -8.026 5.243 1.00 0.00 C ATOM 0 HA PRO A 8 -9.934 -6.306 4.873 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.320 -5.400 6.938 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.162 -6.932 7.056 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.291 -6.399 6.338 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.957 -7.664 7.351 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.193 -8.125 4.770 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.488 -9.028 5.529 1.00 0.00 H new ATOM 120 N ARG A 9 -7.398 -4.859 3.619 1.00 0.00 N ATOM 121 CA ARG A 9 -6.950 -3.560 3.032 1.00 0.00 C ATOM 122 C ARG A 9 -7.937 -3.087 1.956 1.00 0.00 C ATOM 123 O ARG A 9 -8.604 -2.088 2.131 1.00 0.00 O ATOM 124 CB ARG A 9 -5.575 -3.842 2.419 1.00 0.00 C ATOM 125 CG ARG A 9 -4.504 -3.774 3.510 1.00 0.00 C ATOM 126 CD ARG A 9 -3.112 -3.777 2.869 1.00 0.00 C ATOM 127 NE ARG A 9 -2.549 -5.130 3.155 1.00 0.00 N ATOM 128 CZ ARG A 9 -2.128 -5.426 4.357 1.00 0.00 C ATOM 129 NH1 ARG A 9 -1.044 -4.864 4.827 1.00 0.00 N ATOM 130 NH2 ARG A 9 -2.792 -6.284 5.087 1.00 0.00 N ATOM 0 H ARG A 9 -6.848 -5.672 3.343 1.00 0.00 H new ATOM 0 HA ARG A 9 -6.902 -2.771 3.782 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.569 -4.826 1.950 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.358 -3.115 1.636 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.637 -2.873 4.108 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.605 -4.623 4.186 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.173 -3.595 1.796 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.483 -2.992 3.290 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.493 -5.825 2.411 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.528 -4.195 4.256 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.715 -5.095 5.765 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.637 -6.721 4.718 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.465 -6.516 6.025 1.00 0.00 H new ATOM 144 N TRP A 10 -8.022 -3.795 0.847 1.00 0.00 N ATOM 145 CA TRP A 10 -8.952 -3.394 -0.265 1.00 0.00 C ATOM 146 C TRP A 10 -8.639 -1.959 -0.728 1.00 0.00 C ATOM 147 O TRP A 10 -7.887 -1.758 -1.664 1.00 0.00 O ATOM 148 CB TRP A 10 -10.374 -3.504 0.313 1.00 0.00 C ATOM 149 CG TRP A 10 -10.999 -4.794 -0.125 1.00 0.00 C ATOM 150 CD1 TRP A 10 -11.118 -5.206 -1.410 1.00 0.00 C ATOM 151 CD2 TRP A 10 -11.595 -5.842 0.695 1.00 0.00 C ATOM 152 NE1 TRP A 10 -11.745 -6.440 -1.427 1.00 0.00 N ATOM 153 CE2 TRP A 10 -12.057 -6.874 -0.155 1.00 0.00 C ATOM 154 CE3 TRP A 10 -11.774 -5.997 2.082 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -12.676 -8.017 0.351 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -12.397 -7.147 2.595 1.00 0.00 C ATOM 157 CH2 TRP A 10 -12.847 -8.154 1.731 1.00 0.00 C ATOM 0 H TRP A 10 -7.482 -4.641 0.665 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.842 -4.033 -1.141 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.339 -3.457 1.401 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.980 -2.663 -0.023 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.779 -4.661 -2.279 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.951 -6.965 -2.277 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -11.430 -5.227 2.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -13.021 -8.791 -0.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -12.530 -7.255 3.661 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.326 -9.035 2.131 1.00 0.00 H new ATOM 168 N PHE A 11 -9.189 -0.963 -0.073 1.00 0.00 N ATOM 169 CA PHE A 11 -8.903 0.452 -0.466 1.00 0.00 C ATOM 170 C PHE A 11 -7.498 0.864 0.006 1.00 0.00 C ATOM 171 O PHE A 11 -6.933 1.826 -0.480 1.00 0.00 O ATOM 172 CB PHE A 11 -9.974 1.289 0.240 1.00 0.00 C ATOM 173 CG PHE A 11 -10.192 2.577 -0.519 1.00 0.00 C ATOM 174 CD1 PHE A 11 -11.115 2.623 -1.570 1.00 0.00 C ATOM 175 CD2 PHE A 11 -9.472 3.727 -0.169 1.00 0.00 C ATOM 176 CE1 PHE A 11 -11.316 3.816 -2.274 1.00 0.00 C ATOM 177 CE2 PHE A 11 -9.673 4.919 -0.873 1.00 0.00 C ATOM 178 CZ PHE A 11 -10.596 4.965 -1.924 1.00 0.00 C ATOM 0 H PHE A 11 -9.824 -1.071 0.718 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.927 0.590 -1.547 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.907 0.728 0.301 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.665 1.505 1.263 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -11.672 1.738 -1.838 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -8.762 3.693 0.644 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -12.026 3.850 -3.087 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -9.116 5.804 -0.605 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.753 5.886 -2.465 1.00 0.00 H new ATOM 188 N TRP A 12 -6.930 0.141 0.946 1.00 0.00 N ATOM 189 CA TRP A 12 -5.561 0.489 1.448 1.00 0.00 C ATOM 190 C TRP A 12 -4.470 -0.124 0.553 1.00 0.00 C ATOM 191 O TRP A 12 -3.322 -0.222 0.948 1.00 0.00 O ATOM 192 CB TRP A 12 -5.488 -0.108 2.859 1.00 0.00 C ATOM 193 CG TRP A 12 -6.368 0.669 3.789 1.00 0.00 C ATOM 194 CD1 TRP A 12 -7.713 0.545 3.875 1.00 0.00 C ATOM 195 CD2 TRP A 12 -5.989 1.681 4.769 1.00 0.00 C ATOM 196 NE1 TRP A 12 -8.183 1.417 4.840 1.00 0.00 N ATOM 197 CE2 TRP A 12 -7.159 2.138 5.420 1.00 0.00 C ATOM 198 CE3 TRP A 12 -4.757 2.240 5.151 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -7.108 3.116 6.414 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -4.702 3.225 6.151 1.00 0.00 C ATOM 201 CH2 TRP A 12 -5.875 3.661 6.781 1.00 0.00 C ATOM 0 H TRP A 12 -7.356 -0.674 1.386 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.396 1.566 1.444 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.799 -1.152 2.838 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.459 -0.090 3.218 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -8.321 -0.126 3.286 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.166 1.515 5.092 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -3.847 1.910 4.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.015 3.449 6.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.750 3.649 6.436 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.826 4.418 7.550 1.00 0.00 H new ATOM 212 N PHE A 13 -4.810 -0.526 -0.651 1.00 0.00 N ATOM 213 CA PHE A 13 -3.782 -1.116 -1.564 1.00 0.00 C ATOM 214 C PHE A 13 -2.790 -0.033 -1.988 1.00 0.00 C ATOM 215 O PHE A 13 -1.593 -0.252 -2.027 1.00 0.00 O ATOM 216 CB PHE A 13 -4.562 -1.643 -2.773 1.00 0.00 C ATOM 217 CG PHE A 13 -3.642 -2.463 -3.647 1.00 0.00 C ATOM 218 CD1 PHE A 13 -3.372 -3.798 -3.323 1.00 0.00 C ATOM 219 CD2 PHE A 13 -3.060 -1.887 -4.783 1.00 0.00 C ATOM 220 CE1 PHE A 13 -2.519 -4.556 -4.134 1.00 0.00 C ATOM 221 CE2 PHE A 13 -2.208 -2.645 -5.594 1.00 0.00 C ATOM 222 CZ PHE A 13 -1.937 -3.980 -5.269 1.00 0.00 C ATOM 0 H PHE A 13 -5.752 -0.470 -1.038 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.209 -1.911 -1.086 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.403 -2.252 -2.440 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.977 -0.811 -3.343 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.822 -4.243 -2.448 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.269 -0.857 -5.033 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.310 -5.586 -3.884 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.760 -2.201 -6.470 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.279 -4.565 -5.894 1.00 0.00 H new ATOM 232 N SER A 14 -3.285 1.138 -2.285 1.00 0.00 N ATOM 233 CA SER A 14 -2.384 2.263 -2.686 1.00 0.00 C ATOM 234 C SER A 14 -1.445 2.595 -1.528 1.00 0.00 C ATOM 235 O SER A 14 -0.283 2.899 -1.720 1.00 0.00 O ATOM 236 CB SER A 14 -3.308 3.445 -2.990 1.00 0.00 C ATOM 237 OG SER A 14 -4.139 3.122 -4.098 1.00 0.00 O ATOM 0 H SER A 14 -4.279 1.367 -2.268 1.00 0.00 H new ATOM 0 HA SER A 14 -1.767 2.015 -3.550 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.920 3.676 -2.118 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.718 4.335 -3.211 1.00 0.00 H new ATOM 0 HG SER A 14 -4.732 3.877 -4.293 1.00 0.00 H new ATOM 243 N LEU A 15 -1.949 2.508 -0.325 1.00 0.00 N ATOM 244 CA LEU A 15 -1.107 2.783 0.877 1.00 0.00 C ATOM 245 C LEU A 15 0.018 1.745 0.954 1.00 0.00 C ATOM 246 O LEU A 15 1.156 2.073 1.235 1.00 0.00 O ATOM 247 CB LEU A 15 -2.057 2.646 2.073 1.00 0.00 C ATOM 248 CG LEU A 15 -1.324 3.028 3.362 1.00 0.00 C ATOM 249 CD1 LEU A 15 -2.137 4.080 4.119 1.00 0.00 C ATOM 250 CD2 LEU A 15 -1.153 1.785 4.239 1.00 0.00 C ATOM 0 H LEU A 15 -2.916 2.256 -0.122 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.641 3.768 0.851 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.927 3.288 1.934 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.425 1.622 2.142 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.344 3.436 3.116 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.615 4.352 5.037 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.258 4.965 3.494 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.118 3.673 4.366 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.631 2.056 5.157 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.133 1.376 4.486 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.573 1.036 3.700 1.00 0.00 H new ATOM 262 N LEU A 16 -0.293 0.496 0.687 1.00 0.00 N ATOM 263 CA LEU A 16 0.755 -0.571 0.721 1.00 0.00 C ATOM 264 C LEU A 16 1.819 -0.290 -0.342 1.00 0.00 C ATOM 265 O LEU A 16 2.999 -0.482 -0.121 1.00 0.00 O ATOM 266 CB LEU A 16 0.012 -1.877 0.417 1.00 0.00 C ATOM 267 CG LEU A 16 0.886 -3.076 0.796 1.00 0.00 C ATOM 268 CD1 LEU A 16 0.039 -4.110 1.540 1.00 0.00 C ATOM 269 CD2 LEU A 16 1.463 -3.711 -0.472 1.00 0.00 C ATOM 0 H LEU A 16 -1.230 0.172 0.447 1.00 0.00 H new ATOM 0 HA LEU A 16 1.269 -0.618 1.681 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.925 -1.910 0.972 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.243 -1.922 -0.642 1.00 0.00 H new ATOM 0 HG LEU A 16 1.700 -2.741 1.438 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.661 -4.964 1.810 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.373 -3.661 2.444 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.776 -4.443 0.897 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.085 -4.564 -0.201 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.648 -4.045 -1.115 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.067 -2.976 -1.004 1.00 0.00 H new ATOM 281 N LEU A 17 1.400 0.186 -1.484 1.00 0.00 N ATOM 282 CA LEU A 17 2.373 0.515 -2.570 1.00 0.00 C ATOM 283 C LEU A 17 3.321 1.617 -2.088 1.00 0.00 C ATOM 284 O LEU A 17 4.500 1.622 -2.394 1.00 0.00 O ATOM 285 CB LEU A 17 1.519 1.005 -3.745 1.00 0.00 C ATOM 286 CG LEU A 17 2.286 0.818 -5.058 1.00 0.00 C ATOM 287 CD1 LEU A 17 1.306 0.463 -6.177 1.00 0.00 C ATOM 288 CD2 LEU A 17 3.014 2.118 -5.415 1.00 0.00 C ATOM 0 H LEU A 17 0.422 0.362 -1.714 1.00 0.00 H new ATOM 0 HA LEU A 17 2.987 -0.339 -2.856 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.580 0.452 -3.780 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.265 2.056 -3.608 1.00 0.00 H new ATOM 0 HG LEU A 17 3.012 0.013 -4.941 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.852 0.330 -7.111 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.786 -0.462 -5.926 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.579 1.267 -6.293 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.560 1.985 -6.349 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.287 2.922 -5.531 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.714 2.373 -4.619 1.00 0.00 H new ATOM 300 N LEU A 18 2.804 2.533 -1.316 1.00 0.00 N ATOM 301 CA LEU A 18 3.648 3.639 -0.772 1.00 0.00 C ATOM 302 C LEU A 18 4.606 3.087 0.286 1.00 0.00 C ATOM 303 O LEU A 18 5.736 3.524 0.406 1.00 0.00 O ATOM 304 CB LEU A 18 2.660 4.631 -0.150 1.00 0.00 C ATOM 305 CG LEU A 18 3.297 6.024 -0.092 1.00 0.00 C ATOM 306 CD1 LEU A 18 2.640 6.930 -1.136 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.093 6.624 1.303 1.00 0.00 C ATOM 0 H LEU A 18 1.824 2.564 -1.035 1.00 0.00 H new ATOM 0 HA LEU A 18 4.259 4.114 -1.540 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.743 4.664 -0.738 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.384 4.304 0.853 1.00 0.00 H new ATOM 0 HG LEU A 18 4.364 5.942 -0.300 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.093 7.921 -1.095 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.786 6.506 -2.129 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.573 7.010 -0.928 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.546 7.614 1.343 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.026 6.705 1.512 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.561 5.980 2.048 1.00 0.00 H new ATOM 319 N ALA A 19 4.159 2.117 1.040 1.00 0.00 N ATOM 320 CA ALA A 19 5.032 1.506 2.090 1.00 0.00 C ATOM 321 C ALA A 19 6.152 0.693 1.430 1.00 0.00 C ATOM 322 O ALA A 19 7.273 0.674 1.901 1.00 0.00 O ATOM 323 CB ALA A 19 4.108 0.592 2.901 1.00 0.00 C ATOM 0 H ALA A 19 3.222 1.719 0.974 1.00 0.00 H new ATOM 0 HA ALA A 19 5.509 2.257 2.720 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.679 0.107 3.693 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.306 1.184 3.342 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.680 -0.167 2.246 1.00 0.00 H new ATOM 329 N ALA A 20 5.853 0.029 0.337 1.00 0.00 N ATOM 330 CA ALA A 20 6.897 -0.778 -0.371 1.00 0.00 C ATOM 331 C ALA A 20 8.023 0.139 -0.865 1.00 0.00 C ATOM 332 O ALA A 20 9.189 -0.199 -0.782 1.00 0.00 O ATOM 333 CB ALA A 20 6.170 -1.427 -1.552 1.00 0.00 C ATOM 0 H ALA A 20 4.929 0.012 -0.095 1.00 0.00 H new ATOM 0 HA ALA A 20 7.355 -1.524 0.278 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.872 -2.037 -2.121 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.361 -2.056 -1.180 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.758 -0.651 -2.197 1.00 0.00 H new ATOM 339 N GLY A 21 7.679 1.303 -1.366 1.00 0.00 N ATOM 340 CA GLY A 21 8.723 2.256 -1.852 1.00 0.00 C ATOM 341 C GLY A 21 9.561 2.732 -0.662 1.00 0.00 C ATOM 342 O GLY A 21 10.775 2.766 -0.723 1.00 0.00 O ATOM 0 H GLY A 21 6.718 1.632 -1.458 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.361 1.770 -2.590 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.254 3.107 -2.346 1.00 0.00 H new ATOM 346 N VAL A 22 8.919 3.085 0.426 1.00 0.00 N ATOM 347 CA VAL A 22 9.675 3.545 1.634 1.00 0.00 C ATOM 348 C VAL A 22 10.511 2.385 2.196 1.00 0.00 C ATOM 349 O VAL A 22 11.649 2.566 2.589 1.00 0.00 O ATOM 350 CB VAL A 22 8.601 3.986 2.642 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.245 4.273 4.002 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.914 5.257 2.134 1.00 0.00 C ATOM 0 H VAL A 22 7.904 3.074 0.530 1.00 0.00 H new ATOM 0 HA VAL A 22 10.366 4.358 1.409 1.00 0.00 H new ATOM 0 HB VAL A 22 7.868 3.187 2.751 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.477 4.585 4.710 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.734 3.371 4.371 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.983 5.068 3.895 1.00 0.00 H new ATOM 0 HG21 VAL A 22 7.153 5.570 2.849 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.653 6.050 2.021 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.446 5.057 1.170 1.00 0.00 H new ATOM 362 N GLY A 23 9.955 1.195 2.224 1.00 0.00 N ATOM 363 CA GLY A 23 10.710 0.015 2.747 1.00 0.00 C ATOM 364 C GLY A 23 11.948 -0.228 1.879 1.00 0.00 C ATOM 365 O GLY A 23 13.045 -0.378 2.381 1.00 0.00 O ATOM 0 H GLY A 23 9.007 0.992 1.905 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.007 0.190 3.781 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.072 -0.869 2.744 1.00 0.00 H new ATOM 369 N ILE A 24 11.782 -0.255 0.577 1.00 0.00 N ATOM 370 CA ILE A 24 12.955 -0.475 -0.326 1.00 0.00 C ATOM 371 C ILE A 24 13.922 0.712 -0.217 1.00 0.00 C ATOM 372 O ILE A 24 15.121 0.539 -0.281 1.00 0.00 O ATOM 373 CB ILE A 24 12.372 -0.583 -1.744 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.615 -1.912 -1.895 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.499 -0.516 -2.782 1.00 0.00 C ATOM 376 CD1 ILE A 24 12.577 -3.093 -1.721 1.00 0.00 C ATOM 0 H ILE A 24 10.887 -0.134 0.103 1.00 0.00 H new ATOM 0 HA ILE A 24 13.517 -1.371 -0.064 1.00 0.00 H new ATOM 0 HB ILE A 24 11.685 0.247 -1.907 1.00 0.00 H new ATOM 0 HG12 ILE A 24 10.818 -1.971 -1.154 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.142 -1.960 -2.876 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.076 -0.593 -3.784 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.028 0.432 -2.684 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.195 -1.339 -2.617 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.028 -4.028 -1.830 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.359 -3.040 -2.479 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.029 -3.051 -0.730 1.00 0.00 H new ATOM 388 N TYR A 25 13.415 1.912 -0.033 1.00 0.00 N ATOM 389 CA TYR A 25 14.329 3.091 0.103 1.00 0.00 C ATOM 390 C TYR A 25 15.217 2.916 1.344 1.00 0.00 C ATOM 391 O TYR A 25 16.317 3.433 1.407 1.00 0.00 O ATOM 392 CB TYR A 25 13.422 4.312 0.259 1.00 0.00 C ATOM 393 CG TYR A 25 14.262 5.563 0.158 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.555 6.112 -1.097 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.752 6.171 1.319 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.336 7.269 -1.188 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.533 7.329 1.228 1.00 0.00 C ATOM 398 CZ TYR A 25 15.825 7.878 -0.025 1.00 0.00 C ATOM 399 OH TYR A 25 16.594 9.019 -0.116 1.00 0.00 O ATOM 0 H TYR A 25 12.419 2.123 0.028 1.00 0.00 H new ATOM 0 HA TYR A 25 14.987 3.199 -0.759 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.653 4.311 -0.514 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.909 4.280 1.220 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.178 5.642 -1.994 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.527 5.746 2.286 1.00 0.00 H new ATOM 0 HE1 TYR A 25 15.562 7.693 -2.155 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.910 7.798 2.125 1.00 0.00 H new ATOM 0 HH TYR A 25 16.851 9.313 0.783 1.00 0.00 H new ATOM 409 N LEU A 26 14.756 2.172 2.320 1.00 0.00 N ATOM 410 CA LEU A 26 15.583 1.931 3.539 1.00 0.00 C ATOM 411 C LEU A 26 16.621 0.841 3.235 1.00 0.00 C ATOM 412 O LEU A 26 17.673 0.784 3.843 1.00 0.00 O ATOM 413 CB LEU A 26 14.599 1.457 4.613 1.00 0.00 C ATOM 414 CG LEU A 26 13.750 2.637 5.091 1.00 0.00 C ATOM 415 CD1 LEU A 26 12.413 2.120 5.628 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.490 3.384 6.205 1.00 0.00 C ATOM 0 H LEU A 26 13.841 1.721 2.323 1.00 0.00 H new ATOM 0 HA LEU A 26 16.123 2.820 3.864 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.957 0.673 4.211 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.143 1.024 5.453 1.00 0.00 H new ATOM 0 HG LEU A 26 13.571 3.314 4.256 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.808 2.960 5.969 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.884 1.589 4.837 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.594 1.442 6.462 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.884 4.224 6.544 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.671 2.706 7.039 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.442 3.754 5.825 1.00 0.00 H new ATOM 428 N LEU A 27 16.330 -0.021 2.283 1.00 0.00 N ATOM 429 CA LEU A 27 17.291 -1.107 1.919 1.00 0.00 C ATOM 430 C LEU A 27 17.495 -1.173 0.390 1.00 0.00 C ATOM 431 O LEU A 27 17.334 -2.225 -0.202 1.00 0.00 O ATOM 432 CB LEU A 27 16.622 -2.388 2.422 1.00 0.00 C ATOM 433 CG LEU A 27 17.683 -3.474 2.629 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.256 -3.371 4.045 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.048 -4.853 2.437 1.00 0.00 C ATOM 0 H LEU A 27 15.464 -0.015 1.744 1.00 0.00 H new ATOM 0 HA LEU A 27 18.277 -0.947 2.354 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.098 -2.194 3.358 1.00 0.00 H new ATOM 0 HB3 LEU A 27 15.875 -2.727 1.704 1.00 0.00 H new ATOM 0 HG LEU A 27 18.484 -3.337 1.903 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.010 -4.145 4.189 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.711 -2.390 4.183 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.455 -3.505 4.772 1.00 0.00 H new ATOM 0 HD21 LEU A 27 17.803 -5.625 2.584 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.245 -4.988 3.162 1.00 0.00 H new ATOM 0 HD23 LEU A 27 16.643 -4.930 1.428 1.00 0.00 H new ATOM 447 N PRO A 28 17.846 -0.054 -0.213 1.00 0.00 N ATOM 448 CA PRO A 28 18.069 -0.015 -1.673 1.00 0.00 C ATOM 449 C PRO A 28 19.538 -0.321 -2.008 1.00 0.00 C ATOM 450 O PRO A 28 19.861 -0.709 -3.113 1.00 0.00 O ATOM 451 CB PRO A 28 17.700 1.419 -2.039 1.00 0.00 C ATOM 452 CG PRO A 28 17.883 2.228 -0.782 1.00 0.00 C ATOM 453 CD PRO A 28 18.066 1.270 0.377 1.00 0.00 C ATOM 0 HA PRO A 28 17.487 -0.755 -2.222 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.337 1.793 -2.840 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.672 1.479 -2.395 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.750 2.882 -0.874 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.017 2.868 -0.613 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.063 1.353 0.809 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.354 1.473 1.177 1.00 0.00 H new ATOM 461 N ASN A 29 20.426 -0.153 -1.056 1.00 0.00 N ATOM 462 CA ASN A 29 21.870 -0.438 -1.306 1.00 0.00 C ATOM 463 C ASN A 29 22.245 -1.804 -0.719 1.00 0.00 C ATOM 464 O ASN A 29 23.012 -2.548 -1.301 1.00 0.00 O ATOM 465 CB ASN A 29 22.624 0.680 -0.582 1.00 0.00 C ATOM 466 CG ASN A 29 23.902 1.024 -1.349 1.00 0.00 C ATOM 467 OD1 ASN A 29 24.057 2.130 -1.825 1.00 0.00 O ATOM 468 ND2 ASN A 29 24.834 0.119 -1.489 1.00 0.00 N ATOM 0 H ASN A 29 20.209 0.171 -0.114 1.00 0.00 H new ATOM 0 HA ASN A 29 22.109 -0.470 -2.369 1.00 0.00 H new ATOM 0 HB2 ASN A 29 21.991 1.563 -0.498 1.00 0.00 H new ATOM 0 HB3 ASN A 29 22.871 0.367 0.432 1.00 0.00 H new ATOM 0 HD21 ASN A 29 25.690 0.342 -1.997 1.00 0.00 H new ATOM 0 HD22 ASN A 29 24.706 -0.811 -1.090 1.00 0.00 H new ATOM 475 N ARG A 30 21.705 -2.135 0.431 1.00 0.00 N ATOM 476 CA ARG A 30 22.018 -3.454 1.065 1.00 0.00 C ATOM 477 C ARG A 30 21.120 -4.550 0.479 1.00 0.00 C ATOM 478 O ARG A 30 21.607 -5.653 0.303 1.00 0.00 O ATOM 479 CB ARG A 30 21.722 -3.268 2.557 1.00 0.00 C ATOM 480 CG ARG A 30 22.717 -2.276 3.171 1.00 0.00 C ATOM 481 CD ARG A 30 22.133 -1.710 4.472 1.00 0.00 C ATOM 482 NE ARG A 30 22.419 -0.244 4.433 1.00 0.00 N ATOM 483 CZ ARG A 30 21.850 0.514 3.531 1.00 0.00 C ATOM 484 NH1 ARG A 30 20.550 0.636 3.505 1.00 0.00 N ATOM 485 NH2 ARG A 30 22.586 1.152 2.659 1.00 0.00 N ATOM 486 OXT ARG A 30 19.959 -4.267 0.219 1.00 0.00 O ATOM 0 H ARG A 30 21.060 -1.546 0.958 1.00 0.00 H new ATOM 0 HA ARG A 30 23.051 -3.755 0.890 1.00 0.00 H new ATOM 0 HB2 ARG A 30 20.703 -2.904 2.691 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.788 -4.227 3.071 1.00 0.00 H new ATOM 0 HG2 ARG A 30 23.666 -2.773 3.371 1.00 0.00 H new ATOM 0 HG3 ARG A 30 22.922 -1.468 2.469 1.00 0.00 H new ATOM 0 HD2 ARG A 30 21.061 -1.899 4.536 1.00 0.00 H new ATOM 0 HD3 ARG A 30 22.592 -2.176 5.344 1.00 0.00 H new ATOM 0 HE ARG A 30 23.060 0.167 5.112 1.00 0.00 H new ATOM 0 HH11 ARG A 30 19.977 0.140 4.188 1.00 0.00 H new ATOM 0 HH12 ARG A 30 20.107 1.227 2.802 1.00 0.00 H new ATOM 0 HH21 ARG A 30 23.601 1.058 2.683 1.00 0.00 H new ATOM 0 HH22 ARG A 30 22.145 1.744 1.955 1.00 0.00 H new TER 500 ARG A 30