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 X(o=0,f=-0.0009) USER MOD Single : A 1 HIS N :NH3+ 147:sc= 0.0302 (180deg=0) 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 X(o=0,f=-0.0029) 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= 0.187 K(o=0.19,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 0.617 20.240 4.447 1.00 0.00 N ATOM 2 CA HIS A 1 0.382 19.439 3.207 1.00 0.00 C ATOM 3 C HIS A 1 -1.100 19.482 2.816 1.00 0.00 C ATOM 4 O HIS A 1 -1.965 19.652 3.654 1.00 0.00 O ATOM 5 CB HIS A 1 0.800 18.008 3.563 1.00 0.00 C ATOM 6 CG HIS A 1 2.162 17.725 2.991 1.00 0.00 C ATOM 7 ND1 HIS A 1 2.364 17.500 1.638 1.00 0.00 N ATOM 8 CD2 HIS A 1 3.399 17.626 3.577 1.00 0.00 C ATOM 9 CE1 HIS A 1 3.680 17.280 1.456 1.00 0.00 C ATOM 10 NE2 HIS A 1 4.356 17.345 2.606 1.00 0.00 N ATOM 0 H1 HIS A 1 1.380 19.804 5.003 1.00 0.00 H new ATOM 0 H2 HIS A 1 0.888 21.210 4.188 1.00 0.00 H new ATOM 0 H3 HIS A 1 -0.254 20.264 5.015 1.00 0.00 H new ATOM 0 HA HIS A 1 0.946 19.828 2.359 1.00 0.00 H new ATOM 0 HB2 HIS A 1 0.815 17.881 4.645 1.00 0.00 H new ATOM 0 HB3 HIS A 1 0.074 17.297 3.169 1.00 0.00 H new ATOM 0 HD2 HIS A 1 3.599 17.748 4.631 1.00 0.00 H new ATOM 0 HE1 HIS A 1 4.133 17.076 0.497 1.00 0.00 H new ATOM 0 HE2 HIS A 1 5.358 17.216 2.743 1.00 0.00 H new ATOM 17 N SER A 2 -1.394 19.327 1.550 1.00 0.00 N ATOM 18 CA SER A 2 -2.820 19.355 1.096 1.00 0.00 C ATOM 19 C SER A 2 -3.237 17.977 0.560 1.00 0.00 C ATOM 20 O SER A 2 -3.842 17.867 -0.491 1.00 0.00 O ATOM 21 CB SER A 2 -2.859 20.407 -0.017 1.00 0.00 C ATOM 22 OG SER A 2 -2.460 21.666 0.512 1.00 0.00 O ATOM 0 H SER A 2 -0.708 19.182 0.809 1.00 0.00 H new ATOM 0 HA SER A 2 -3.508 19.595 1.906 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.196 20.116 -0.832 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.864 20.476 -0.433 1.00 0.00 H new ATOM 0 HG SER A 2 -2.482 22.341 -0.198 1.00 0.00 H new ATOM 28 N VAL A 3 -2.921 16.927 1.279 1.00 0.00 N ATOM 29 CA VAL A 3 -3.300 15.554 0.818 1.00 0.00 C ATOM 30 C VAL A 3 -4.479 15.030 1.655 1.00 0.00 C ATOM 31 O VAL A 3 -4.469 13.910 2.136 1.00 0.00 O ATOM 32 CB VAL A 3 -2.045 14.691 1.031 1.00 0.00 C ATOM 33 CG1 VAL A 3 -2.249 13.314 0.391 1.00 0.00 C ATOM 34 CG2 VAL A 3 -0.831 15.372 0.384 1.00 0.00 C ATOM 0 H VAL A 3 -2.417 16.961 2.165 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.618 15.538 -0.224 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.872 14.575 2.101 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.357 12.706 0.544 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.107 12.823 0.850 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.428 13.432 -0.678 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.056 14.757 0.537 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.008 15.493 -0.685 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.677 16.350 0.839 1.00 0.00 H new ATOM 44 N SER A 4 -5.495 15.839 1.831 1.00 0.00 N ATOM 45 CA SER A 4 -6.680 15.403 2.635 1.00 0.00 C ATOM 46 C SER A 4 -7.677 14.641 1.758 1.00 0.00 C ATOM 47 O SER A 4 -8.362 13.745 2.216 1.00 0.00 O ATOM 48 CB SER A 4 -7.304 16.697 3.161 1.00 0.00 C ATOM 49 OG SER A 4 -7.812 16.473 4.470 1.00 0.00 O ATOM 0 H SER A 4 -5.555 16.784 1.452 1.00 0.00 H new ATOM 0 HA SER A 4 -6.398 14.728 3.443 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.560 17.493 3.178 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.105 17.024 2.498 1.00 0.00 H new ATOM 0 HG SER A 4 -8.211 17.300 4.812 1.00 0.00 H new ATOM 55 N HIS A 5 -7.757 14.994 0.505 1.00 0.00 N ATOM 56 CA HIS A 5 -8.704 14.300 -0.423 1.00 0.00 C ATOM 57 C HIS A 5 -7.952 13.733 -1.638 1.00 0.00 C ATOM 58 O HIS A 5 -8.525 13.530 -2.691 1.00 0.00 O ATOM 59 CB HIS A 5 -9.697 15.384 -0.857 1.00 0.00 C ATOM 60 CG HIS A 5 -10.991 15.212 -0.107 1.00 0.00 C ATOM 61 ND1 HIS A 5 -11.059 15.273 1.277 1.00 0.00 N ATOM 62 CD2 HIS A 5 -12.275 14.980 -0.535 1.00 0.00 C ATOM 63 CE1 HIS A 5 -12.343 15.081 1.628 1.00 0.00 C ATOM 64 NE2 HIS A 5 -13.126 14.897 0.563 1.00 0.00 N ATOM 0 H HIS A 5 -7.205 15.738 0.078 1.00 0.00 H new ATOM 0 HA HIS A 5 -9.203 13.456 0.054 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.280 16.372 -0.662 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.876 15.319 -1.930 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -12.578 14.878 -1.566 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -12.698 15.076 2.648 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -14.132 14.731 0.555 1.00 0.00 H new ATOM 72 N ALA A 6 -6.673 13.465 -1.496 1.00 0.00 N ATOM 73 CA ALA A 6 -5.889 12.902 -2.637 1.00 0.00 C ATOM 74 C ALA A 6 -5.467 11.460 -2.320 1.00 0.00 C ATOM 75 O ALA A 6 -4.312 11.094 -2.445 1.00 0.00 O ATOM 76 CB ALA A 6 -4.664 13.814 -2.766 1.00 0.00 C ATOM 0 H ALA A 6 -6.141 13.613 -0.638 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.463 12.868 -3.563 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.036 13.465 -3.586 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.990 14.835 -2.967 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.094 13.791 -1.837 1.00 0.00 H new ATOM 82 N ARG A 7 -6.403 10.640 -1.909 1.00 0.00 N ATOM 83 CA ARG A 7 -6.074 9.219 -1.578 1.00 0.00 C ATOM 84 C ARG A 7 -7.229 8.294 -1.995 1.00 0.00 C ATOM 85 O ARG A 7 -8.370 8.540 -1.653 1.00 0.00 O ATOM 86 CB ARG A 7 -5.873 9.189 -0.054 1.00 0.00 C ATOM 87 CG ARG A 7 -7.024 9.919 0.652 1.00 0.00 C ATOM 88 CD ARG A 7 -7.388 9.182 1.945 1.00 0.00 C ATOM 89 NE ARG A 7 -7.526 10.247 2.983 1.00 0.00 N ATOM 90 CZ ARG A 7 -7.865 9.926 4.203 1.00 0.00 C ATOM 91 NH1 ARG A 7 -6.977 9.418 5.015 1.00 0.00 N ATOM 92 NH2 ARG A 7 -9.093 10.122 4.609 1.00 0.00 N ATOM 0 H ARG A 7 -7.383 10.895 -1.788 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.186 8.871 -2.105 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.822 8.157 0.292 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.924 9.659 0.203 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.733 10.945 0.877 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.892 9.970 -0.005 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -8.316 8.623 1.830 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.615 8.464 2.219 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.356 11.223 2.740 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.019 9.272 4.696 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.241 9.167 5.968 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.782 10.524 3.974 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.361 9.873 5.561 1.00 0.00 H new ATOM 106 N PRO A 8 -6.891 7.255 -2.727 1.00 0.00 N ATOM 107 CA PRO A 8 -7.917 6.285 -3.197 1.00 0.00 C ATOM 108 C PRO A 8 -8.426 5.418 -2.035 1.00 0.00 C ATOM 109 O PRO A 8 -9.614 5.206 -1.891 1.00 0.00 O ATOM 110 CB PRO A 8 -7.169 5.441 -4.226 1.00 0.00 C ATOM 111 CG PRO A 8 -5.726 5.549 -3.847 1.00 0.00 C ATOM 112 CD PRO A 8 -5.541 6.889 -3.183 1.00 0.00 C ATOM 0 HA PRO A 8 -8.801 6.770 -3.612 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.505 4.404 -4.205 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.339 5.810 -5.237 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.444 4.742 -3.171 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.089 5.464 -4.728 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.842 6.827 -2.349 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.142 7.627 -3.879 1.00 0.00 H new ATOM 120 N ARG A 9 -7.531 4.917 -1.208 1.00 0.00 N ATOM 121 CA ARG A 9 -7.946 4.058 -0.049 1.00 0.00 C ATOM 122 C ARG A 9 -8.739 2.831 -0.519 1.00 0.00 C ATOM 123 O ARG A 9 -9.487 2.251 0.247 1.00 0.00 O ATOM 124 CB ARG A 9 -8.816 4.958 0.832 1.00 0.00 C ATOM 125 CG ARG A 9 -8.446 4.743 2.299 1.00 0.00 C ATOM 126 CD ARG A 9 -9.699 4.864 3.173 1.00 0.00 C ATOM 127 NE ARG A 9 -10.151 3.460 3.399 1.00 0.00 N ATOM 128 CZ ARG A 9 -11.397 3.132 3.183 1.00 0.00 C ATOM 129 NH1 ARG A 9 -12.298 3.349 4.105 1.00 0.00 N ATOM 130 NH2 ARG A 9 -11.738 2.583 2.046 1.00 0.00 N ATOM 0 H ARG A 9 -6.526 5.068 -1.289 1.00 0.00 H new ATOM 0 HA ARG A 9 -7.080 3.672 0.489 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -8.671 6.003 0.558 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.870 4.730 0.674 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.994 3.760 2.429 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.703 5.479 2.608 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -9.475 5.363 4.116 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -10.471 5.452 2.676 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.487 2.756 3.722 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -12.028 3.774 4.992 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.271 3.093 3.937 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -11.032 2.412 1.330 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -12.710 2.326 1.875 1.00 0.00 H new ATOM 144 N TRP A 10 -8.551 2.396 -1.748 1.00 0.00 N ATOM 145 CA TRP A 10 -9.262 1.165 -2.217 1.00 0.00 C ATOM 146 C TRP A 10 -8.660 0.011 -1.424 1.00 0.00 C ATOM 147 O TRP A 10 -7.637 -0.537 -1.795 1.00 0.00 O ATOM 148 CB TRP A 10 -8.950 1.042 -3.713 1.00 0.00 C ATOM 149 CG TRP A 10 -9.655 -0.151 -4.276 1.00 0.00 C ATOM 150 CD1 TRP A 10 -9.045 -1.256 -4.765 1.00 0.00 C ATOM 151 CD2 TRP A 10 -11.088 -0.381 -4.413 1.00 0.00 C ATOM 152 NE1 TRP A 10 -10.011 -2.147 -5.193 1.00 0.00 N ATOM 153 CE2 TRP A 10 -11.286 -1.654 -4.998 1.00 0.00 C ATOM 154 CE3 TRP A 10 -12.223 0.384 -4.090 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -12.565 -2.150 -5.255 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -13.512 -0.113 -4.347 1.00 0.00 C ATOM 157 CH2 TRP A 10 -13.681 -1.377 -4.927 1.00 0.00 C ATOM 0 H TRP A 10 -7.942 2.837 -2.437 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.342 1.180 -2.074 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.266 1.944 -4.236 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -7.875 0.946 -3.864 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -7.978 -1.415 -4.813 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.807 -3.058 -5.603 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.103 1.359 -3.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -12.691 -3.124 -5.704 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.377 0.483 -4.096 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -14.674 -1.754 -5.121 1.00 0.00 H new ATOM 168 N PHE A 11 -9.230 -0.286 -0.275 1.00 0.00 N ATOM 169 CA PHE A 11 -8.629 -1.322 0.616 1.00 0.00 C ATOM 170 C PHE A 11 -7.192 -0.861 0.924 1.00 0.00 C ATOM 171 O PHE A 11 -6.298 -1.659 1.130 1.00 0.00 O ATOM 172 CB PHE A 11 -8.646 -2.640 -0.175 1.00 0.00 C ATOM 173 CG PHE A 11 -10.075 -3.092 -0.380 1.00 0.00 C ATOM 174 CD1 PHE A 11 -10.719 -3.850 0.607 1.00 0.00 C ATOM 175 CD2 PHE A 11 -10.756 -2.754 -1.557 1.00 0.00 C ATOM 176 CE1 PHE A 11 -12.042 -4.267 0.418 1.00 0.00 C ATOM 177 CE2 PHE A 11 -12.078 -3.172 -1.745 1.00 0.00 C ATOM 178 CZ PHE A 11 -12.721 -3.928 -0.759 1.00 0.00 C ATOM 0 H PHE A 11 -10.083 0.146 0.079 1.00 0.00 H new ATOM 0 HA PHE A 11 -9.164 -1.462 1.555 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -8.156 -2.503 -1.139 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -8.086 -3.405 0.362 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -10.195 -4.113 1.514 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -10.260 -2.171 -2.319 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -12.539 -4.850 1.180 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -12.603 -2.911 -2.652 1.00 0.00 H new ATOM 0 HZ PHE A 11 -13.741 -4.250 -0.906 1.00 0.00 H new ATOM 188 N TRP A 12 -6.985 0.452 0.917 1.00 0.00 N ATOM 189 CA TRP A 12 -5.632 1.046 1.158 1.00 0.00 C ATOM 190 C TRP A 12 -4.586 0.338 0.286 1.00 0.00 C ATOM 191 O TRP A 12 -3.460 0.120 0.694 1.00 0.00 O ATOM 192 CB TRP A 12 -5.361 0.853 2.646 1.00 0.00 C ATOM 193 CG TRP A 12 -5.794 2.070 3.404 1.00 0.00 C ATOM 194 CD1 TRP A 12 -5.331 3.324 3.190 1.00 0.00 C ATOM 195 CD2 TRP A 12 -6.760 2.173 4.491 1.00 0.00 C ATOM 196 NE1 TRP A 12 -5.949 4.187 4.077 1.00 0.00 N ATOM 197 CE2 TRP A 12 -6.839 3.525 4.898 1.00 0.00 C ATOM 198 CE3 TRP A 12 -7.568 1.232 5.157 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -7.688 3.931 5.928 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -8.424 1.638 6.195 1.00 0.00 C ATOM 201 CH2 TRP A 12 -8.483 2.985 6.579 1.00 0.00 C ATOM 0 H TRP A 12 -7.719 1.140 0.750 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.584 2.102 0.893 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.896 -0.023 3.011 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.299 0.670 2.811 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.599 3.605 2.448 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -5.769 5.190 4.119 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.530 0.192 4.869 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -7.730 4.970 6.220 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.040 0.908 6.700 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -9.143 3.291 7.378 1.00 0.00 H new ATOM 212 N PHE A 13 -4.961 -0.009 -0.925 1.00 0.00 N ATOM 213 CA PHE A 13 -4.011 -0.693 -1.853 1.00 0.00 C ATOM 214 C PHE A 13 -2.886 0.268 -2.241 1.00 0.00 C ATOM 215 O PHE A 13 -1.718 -0.062 -2.160 1.00 0.00 O ATOM 216 CB PHE A 13 -4.861 -1.077 -3.075 1.00 0.00 C ATOM 217 CG PHE A 13 -3.961 -1.396 -4.249 1.00 0.00 C ATOM 218 CD1 PHE A 13 -3.187 -2.563 -4.244 1.00 0.00 C ATOM 219 CD2 PHE A 13 -3.900 -0.520 -5.340 1.00 0.00 C ATOM 220 CE1 PHE A 13 -2.353 -2.854 -5.331 1.00 0.00 C ATOM 221 CE2 PHE A 13 -3.066 -0.812 -6.426 1.00 0.00 C ATOM 222 CZ PHE A 13 -2.293 -1.978 -6.421 1.00 0.00 C ATOM 0 H PHE A 13 -5.891 0.155 -1.309 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.537 -1.567 -1.406 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.484 -1.939 -2.839 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.533 -0.259 -3.333 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.233 -3.238 -3.402 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.496 0.381 -5.344 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.756 -3.754 -5.328 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.019 -0.137 -7.268 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.649 -2.202 -7.259 1.00 0.00 H new ATOM 232 N SER A 14 -3.239 1.457 -2.648 1.00 0.00 N ATOM 233 CA SER A 14 -2.200 2.466 -3.030 1.00 0.00 C ATOM 234 C SER A 14 -1.323 2.781 -1.817 1.00 0.00 C ATOM 235 O SER A 14 -0.134 3.006 -1.938 1.00 0.00 O ATOM 236 CB SER A 14 -2.981 3.706 -3.471 1.00 0.00 C ATOM 237 OG SER A 14 -2.225 4.422 -4.439 1.00 0.00 O ATOM 0 H SER A 14 -4.204 1.777 -2.734 1.00 0.00 H new ATOM 0 HA SER A 14 -1.542 2.109 -3.822 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.944 3.413 -3.890 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.188 4.343 -2.611 1.00 0.00 H new ATOM 0 HG SER A 14 -2.725 5.215 -4.723 1.00 0.00 H new ATOM 243 N LEU A 15 -1.909 2.771 -0.649 1.00 0.00 N ATOM 244 CA LEU A 15 -1.133 3.042 0.598 1.00 0.00 C ATOM 245 C LEU A 15 -0.138 1.901 0.839 1.00 0.00 C ATOM 246 O LEU A 15 1.001 2.127 1.203 1.00 0.00 O ATOM 247 CB LEU A 15 -2.183 3.095 1.715 1.00 0.00 C ATOM 248 CG LEU A 15 -1.527 3.552 3.022 1.00 0.00 C ATOM 249 CD1 LEU A 15 -2.318 4.722 3.614 1.00 0.00 C ATOM 250 CD2 LEU A 15 -1.515 2.390 4.020 1.00 0.00 C ATOM 0 H LEU A 15 -2.901 2.585 -0.504 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.557 3.966 0.546 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.985 3.780 1.441 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.635 2.112 1.849 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.505 3.872 2.820 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.849 5.045 4.544 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.327 5.550 2.906 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.341 4.405 3.815 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.048 2.714 4.950 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.538 2.071 4.219 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.950 1.557 3.602 1.00 0.00 H new ATOM 262 N LEU A 16 -0.562 0.676 0.622 1.00 0.00 N ATOM 263 CA LEU A 16 0.352 -0.493 0.820 1.00 0.00 C ATOM 264 C LEU A 16 1.518 -0.415 -0.165 1.00 0.00 C ATOM 265 O LEU A 16 2.659 -0.651 0.185 1.00 0.00 O ATOM 266 CB LEU A 16 -0.512 -1.731 0.548 1.00 0.00 C ATOM 267 CG LEU A 16 0.150 -2.971 1.159 1.00 0.00 C ATOM 268 CD1 LEU A 16 -0.892 -3.778 1.937 1.00 0.00 C ATOM 269 CD2 LEU A 16 0.735 -3.840 0.042 1.00 0.00 C ATOM 0 H LEU A 16 -1.505 0.437 0.315 1.00 0.00 H new ATOM 0 HA LEU A 16 0.783 -0.519 1.821 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.506 -1.592 0.972 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.640 -1.868 -0.526 1.00 0.00 H new ATOM 0 HG LEU A 16 0.947 -2.660 1.835 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.420 -4.659 2.371 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.310 -3.161 2.733 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.690 -4.089 1.262 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.206 -4.722 0.476 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.062 -4.150 -0.633 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.478 -3.268 -0.513 1.00 0.00 H new ATOM 281 N LEU A 17 1.231 -0.062 -1.388 1.00 0.00 N ATOM 282 CA LEU A 17 2.311 0.069 -2.414 1.00 0.00 C ATOM 283 C LEU A 17 3.301 1.151 -1.974 1.00 0.00 C ATOM 284 O LEU A 17 4.490 1.065 -2.220 1.00 0.00 O ATOM 285 CB LEU A 17 1.592 0.475 -3.706 1.00 0.00 C ATOM 286 CG LEU A 17 2.426 0.045 -4.917 1.00 0.00 C ATOM 287 CD1 LEU A 17 1.500 -0.464 -6.024 1.00 0.00 C ATOM 288 CD2 LEU A 17 3.231 1.241 -5.433 1.00 0.00 C ATOM 0 H LEU A 17 0.290 0.143 -1.725 1.00 0.00 H new ATOM 0 HA LEU A 17 2.878 -0.852 -2.550 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.607 0.010 -3.747 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.437 1.554 -3.724 1.00 0.00 H new ATOM 0 HG LEU A 17 3.108 -0.752 -4.622 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.095 -0.769 -6.885 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.929 -1.317 -5.657 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.816 0.331 -6.320 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.825 0.936 -6.295 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.549 2.039 -5.727 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.893 1.601 -4.646 1.00 0.00 H new ATOM 300 N LEU A 18 2.806 2.156 -1.303 1.00 0.00 N ATOM 301 CA LEU A 18 3.686 3.255 -0.804 1.00 0.00 C ATOM 302 C LEU A 18 4.553 2.734 0.346 1.00 0.00 C ATOM 303 O LEU A 18 5.719 3.065 0.459 1.00 0.00 O ATOM 304 CB LEU A 18 2.721 4.349 -0.318 1.00 0.00 C ATOM 305 CG LEU A 18 3.305 5.742 -0.597 1.00 0.00 C ATOM 306 CD1 LEU A 18 4.637 5.908 0.139 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.526 5.919 -2.102 1.00 0.00 C ATOM 0 H LEU A 18 1.817 2.264 -1.076 1.00 0.00 H new ATOM 0 HA LEU A 18 4.364 3.635 -1.568 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.759 4.244 -0.820 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.537 4.232 0.750 1.00 0.00 H new ATOM 0 HG LEU A 18 2.604 6.497 -0.243 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.044 6.898 -0.064 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.477 5.795 1.211 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.340 5.149 -0.205 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.940 6.909 -2.295 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.220 5.159 -2.460 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.575 5.816 -2.624 1.00 0.00 H new ATOM 319 N ALA A 19 3.988 1.904 1.185 1.00 0.00 N ATOM 320 CA ALA A 19 4.766 1.330 2.328 1.00 0.00 C ATOM 321 C ALA A 19 5.908 0.456 1.795 1.00 0.00 C ATOM 322 O ALA A 19 7.006 0.468 2.320 1.00 0.00 O ATOM 323 CB ALA A 19 3.762 0.484 3.115 1.00 0.00 C ATOM 0 H ALA A 19 3.017 1.597 1.129 1.00 0.00 H new ATOM 0 HA ALA A 19 5.216 2.102 2.952 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.261 0.030 3.971 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.947 1.118 3.465 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.362 -0.299 2.471 1.00 0.00 H new ATOM 329 N ALA A 20 5.657 -0.290 0.745 1.00 0.00 N ATOM 330 CA ALA A 20 6.727 -1.156 0.159 1.00 0.00 C ATOM 331 C ALA A 20 7.869 -0.281 -0.373 1.00 0.00 C ATOM 332 O ALA A 20 9.032 -0.587 -0.187 1.00 0.00 O ATOM 333 CB ALA A 20 6.050 -1.915 -0.987 1.00 0.00 C ATOM 0 H ALA A 20 4.756 -0.336 0.269 1.00 0.00 H new ATOM 0 HA ALA A 20 7.157 -1.838 0.892 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.775 -2.573 -1.466 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.226 -2.510 -0.593 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.667 -1.203 -1.718 1.00 0.00 H new ATOM 339 N GLY A 21 7.541 0.813 -1.021 1.00 0.00 N ATOM 340 CA GLY A 21 8.597 1.726 -1.557 1.00 0.00 C ATOM 341 C GLY A 21 9.432 2.279 -0.396 1.00 0.00 C ATOM 342 O GLY A 21 10.637 2.413 -0.501 1.00 0.00 O ATOM 0 H GLY A 21 6.583 1.112 -1.201 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.238 1.188 -2.256 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.138 2.545 -2.111 1.00 0.00 H new ATOM 346 N VAL A 22 8.800 2.592 0.711 1.00 0.00 N ATOM 347 CA VAL A 22 9.556 3.126 1.890 1.00 0.00 C ATOM 348 C VAL A 22 10.557 2.072 2.387 1.00 0.00 C ATOM 349 O VAL A 22 11.694 2.382 2.688 1.00 0.00 O ATOM 350 CB VAL A 22 8.490 3.416 2.960 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.165 3.904 4.247 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.532 4.499 2.454 1.00 0.00 C ATOM 0 H VAL A 22 7.794 2.501 0.849 1.00 0.00 H new ATOM 0 HA VAL A 22 10.128 4.021 1.646 1.00 0.00 H new ATOM 0 HB VAL A 22 7.934 2.501 3.164 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.405 4.108 5.002 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.845 3.136 4.615 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.725 4.816 4.041 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.778 4.702 3.215 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.091 5.411 2.245 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.044 4.156 1.542 1.00 0.00 H new ATOM 362 N GLY A 23 10.140 0.828 2.462 1.00 0.00 N ATOM 363 CA GLY A 23 11.060 -0.255 2.928 1.00 0.00 C ATOM 364 C GLY A 23 12.243 -0.380 1.962 1.00 0.00 C ATOM 365 O GLY A 23 13.375 -0.544 2.377 1.00 0.00 O ATOM 0 H GLY A 23 9.199 0.518 2.219 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.420 -0.032 3.932 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.523 -1.202 2.985 1.00 0.00 H new ATOM 369 N ILE A 24 11.991 -0.295 0.677 1.00 0.00 N ATOM 370 CA ILE A 24 13.106 -0.400 -0.317 1.00 0.00 C ATOM 371 C ILE A 24 14.037 0.811 -0.179 1.00 0.00 C ATOM 372 O ILE A 24 15.239 0.684 -0.295 1.00 0.00 O ATOM 373 CB ILE A 24 12.431 -0.415 -1.696 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.587 -1.687 -1.843 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.498 -0.389 -2.795 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.440 -1.430 -2.823 1.00 0.00 C ATOM 0 H ILE A 24 11.064 -0.158 0.275 1.00 0.00 H new ATOM 0 HA ILE A 24 13.712 -1.293 -0.165 1.00 0.00 H new ATOM 0 HB ILE A 24 11.791 0.462 -1.789 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.208 -2.508 -2.201 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.190 -1.987 -0.873 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.015 -0.400 -3.772 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.099 0.515 -2.697 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.141 -1.264 -2.699 1.00 0.00 H new ATOM 0 HD11 ILE A 24 9.841 -2.334 -2.927 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.814 -0.621 -2.446 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.847 -1.151 -3.795 1.00 0.00 H new ATOM 388 N TYR A 25 13.498 1.980 0.086 1.00 0.00 N ATOM 389 CA TYR A 25 14.373 3.183 0.252 1.00 0.00 C ATOM 390 C TYR A 25 15.300 2.985 1.460 1.00 0.00 C ATOM 391 O TYR A 25 16.386 3.528 1.514 1.00 0.00 O ATOM 392 CB TYR A 25 13.429 4.361 0.482 1.00 0.00 C ATOM 393 CG TYR A 25 14.150 5.642 0.136 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.897 6.311 1.113 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.072 6.160 -1.162 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.565 7.497 0.792 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.740 7.347 -1.483 1.00 0.00 C ATOM 398 CZ TYR A 25 15.487 8.015 -0.506 1.00 0.00 C ATOM 399 OH TYR A 25 16.146 9.186 -0.823 1.00 0.00 O ATOM 0 H TYR A 25 12.498 2.151 0.193 1.00 0.00 H new ATOM 0 HA TYR A 25 15.005 3.353 -0.620 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.536 4.254 -0.133 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.100 4.383 1.521 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.957 5.911 2.114 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.496 5.644 -1.916 1.00 0.00 H new ATOM 0 HE1 TYR A 25 16.141 8.013 1.546 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.679 7.747 -2.484 1.00 0.00 H new ATOM 0 HH TYR A 25 15.989 9.405 -1.765 1.00 0.00 H new ATOM 409 N LEU A 26 14.886 2.190 2.417 1.00 0.00 N ATOM 410 CA LEU A 26 15.752 1.924 3.603 1.00 0.00 C ATOM 411 C LEU A 26 16.807 0.867 3.239 1.00 0.00 C ATOM 412 O LEU A 26 17.805 0.717 3.916 1.00 0.00 O ATOM 413 CB LEU A 26 14.806 1.394 4.686 1.00 0.00 C ATOM 414 CG LEU A 26 13.928 2.536 5.207 1.00 0.00 C ATOM 415 CD1 LEU A 26 12.588 1.974 5.685 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.634 3.231 6.375 1.00 0.00 C ATOM 0 H LEU A 26 13.984 1.714 2.426 1.00 0.00 H new ATOM 0 HA LEU A 26 16.284 2.814 3.941 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.182 0.598 4.280 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.381 0.961 5.505 1.00 0.00 H new ATOM 0 HG LEU A 26 13.756 3.255 4.406 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.964 2.787 6.056 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.084 1.479 4.855 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.760 1.255 6.486 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.010 4.044 6.746 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.807 2.512 7.176 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.589 3.633 6.036 1.00 0.00 H new ATOM 428 N LEU A 27 16.588 0.138 2.162 1.00 0.00 N ATOM 429 CA LEU A 27 17.567 -0.905 1.731 1.00 0.00 C ATOM 430 C LEU A 27 17.716 -0.910 0.194 1.00 0.00 C ATOM 431 O LEU A 27 17.557 -1.942 -0.433 1.00 0.00 O ATOM 432 CB LEU A 27 16.952 -2.223 2.211 1.00 0.00 C ATOM 433 CG LEU A 27 18.056 -3.266 2.409 1.00 0.00 C ATOM 434 CD1 LEU A 27 17.983 -3.828 3.830 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.870 -4.407 1.403 1.00 0.00 C ATOM 0 H LEU A 27 15.766 0.226 1.564 1.00 0.00 H new ATOM 0 HA LEU A 27 18.563 -0.733 2.139 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.415 -2.066 3.146 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.225 -2.583 1.483 1.00 0.00 H new ATOM 0 HG LEU A 27 19.027 -2.796 2.253 1.00 0.00 H new ATOM 0 HD11 LEU A 27 18.769 -4.570 3.969 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.116 -3.019 4.548 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.011 -4.296 3.987 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.656 -5.149 1.545 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.898 -4.874 1.559 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.924 -4.011 0.389 1.00 0.00 H new ATOM 447 N PRO A 28 18.010 0.241 -0.376 1.00 0.00 N ATOM 448 CA PRO A 28 18.168 0.347 -1.842 1.00 0.00 C ATOM 449 C PRO A 28 19.628 0.103 -2.261 1.00 0.00 C ATOM 450 O PRO A 28 19.902 -0.243 -3.394 1.00 0.00 O ATOM 451 CB PRO A 28 17.737 1.783 -2.126 1.00 0.00 C ATOM 452 CG PRO A 28 17.946 2.543 -0.842 1.00 0.00 C ATOM 453 CD PRO A 28 18.222 1.544 0.262 1.00 0.00 C ATOM 0 HA PRO A 28 17.587 -0.391 -2.395 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.327 2.214 -2.935 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.693 1.822 -2.437 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.780 3.237 -0.943 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.064 3.137 -0.605 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.239 1.641 0.643 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.550 1.688 1.108 1.00 0.00 H new ATOM 461 N ASN A 29 20.561 0.278 -1.356 1.00 0.00 N ATOM 462 CA ASN A 29 22.001 0.052 -1.699 1.00 0.00 C ATOM 463 C ASN A 29 22.405 -1.412 -1.447 1.00 0.00 C ATOM 464 O ASN A 29 23.411 -1.863 -1.956 1.00 0.00 O ATOM 465 CB ASN A 29 22.786 0.997 -0.780 1.00 0.00 C ATOM 466 CG ASN A 29 22.620 0.566 0.682 1.00 0.00 C ATOM 467 OD1 ASN A 29 21.627 0.879 1.310 1.00 0.00 O ATOM 468 ND2 ASN A 29 23.554 -0.145 1.253 1.00 0.00 N ATOM 0 H ASN A 29 20.387 0.568 -0.394 1.00 0.00 H new ATOM 0 HA ASN A 29 22.200 0.248 -2.753 1.00 0.00 H new ATOM 0 HB2 ASN A 29 23.841 0.989 -1.052 1.00 0.00 H new ATOM 0 HB3 ASN A 29 22.432 2.020 -0.909 1.00 0.00 H new ATOM 0 HD21 ASN A 29 23.450 -0.437 2.225 1.00 0.00 H new ATOM 0 HD22 ASN A 29 24.388 -0.408 0.727 1.00 0.00 H new ATOM 475 N ARG A 30 21.626 -2.139 -0.661 1.00 0.00 N ATOM 476 CA ARG A 30 21.931 -3.582 -0.343 1.00 0.00 C ATOM 477 C ARG A 30 23.449 -3.834 -0.215 1.00 0.00 C ATOM 478 O ARG A 30 24.092 -3.087 0.507 1.00 0.00 O ATOM 479 CB ARG A 30 21.298 -4.408 -1.485 1.00 0.00 C ATOM 480 CG ARG A 30 21.876 -3.996 -2.844 1.00 0.00 C ATOM 481 CD ARG A 30 21.785 -5.172 -3.822 1.00 0.00 C ATOM 482 NE ARG A 30 23.079 -5.901 -3.674 1.00 0.00 N ATOM 483 CZ ARG A 30 24.171 -5.417 -4.205 1.00 0.00 C ATOM 484 NH1 ARG A 30 24.407 -5.585 -5.480 1.00 0.00 N ATOM 485 NH2 ARG A 30 25.024 -4.765 -3.459 1.00 0.00 N ATOM 486 OXT ARG A 30 23.941 -4.774 -0.822 1.00 0.00 O ATOM 0 H ARG A 30 20.777 -1.784 -0.220 1.00 0.00 H new ATOM 0 HA ARG A 30 21.517 -3.870 0.623 1.00 0.00 H new ATOM 0 HB2 ARG A 30 21.479 -5.469 -1.315 1.00 0.00 H new ATOM 0 HB3 ARG A 30 20.217 -4.265 -1.487 1.00 0.00 H new ATOM 0 HG2 ARG A 30 21.329 -3.140 -3.238 1.00 0.00 H new ATOM 0 HG3 ARG A 30 22.915 -3.685 -2.729 1.00 0.00 H new ATOM 0 HD2 ARG A 30 20.939 -5.818 -3.585 1.00 0.00 H new ATOM 0 HD3 ARG A 30 21.643 -4.824 -4.845 1.00 0.00 H new ATOM 0 HE ARG A 30 23.111 -6.780 -3.157 1.00 0.00 H new ATOM 0 HH11 ARG A 30 23.739 -6.093 -6.060 1.00 0.00 H new ATOM 0 HH12 ARG A 30 25.259 -5.208 -5.895 1.00 0.00 H new ATOM 0 HH21 ARG A 30 24.837 -4.635 -2.465 1.00 0.00 H new ATOM 0 HH22 ARG A 30 25.877 -4.386 -3.871 1.00 0.00 H new TER 500 ARG A 30