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= -0.177 X(o=-0.18,f=-0.15) USER MOD Single : A 1 HIS N :NH3+ 140:sc= 0.0454 (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= -0.0183 X(o=-0.018,f=-0.0048) 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=-0.39) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -9.216 11.662 3.943 1.00 0.00 N ATOM 2 CA HIS A 1 -10.234 10.574 3.802 1.00 0.00 C ATOM 3 C HIS A 1 -11.465 10.881 4.667 1.00 0.00 C ATOM 4 O HIS A 1 -11.371 11.556 5.674 1.00 0.00 O ATOM 5 CB HIS A 1 -9.537 9.300 4.294 1.00 0.00 C ATOM 6 CG HIS A 1 -8.826 8.635 3.146 1.00 0.00 C ATOM 7 ND1 HIS A 1 -7.529 8.159 3.259 1.00 0.00 N ATOM 8 CD2 HIS A 1 -9.217 8.355 1.859 1.00 0.00 C ATOM 9 CE1 HIS A 1 -7.189 7.623 2.071 1.00 0.00 C ATOM 10 NE2 HIS A 1 -8.181 7.717 1.183 1.00 0.00 N ATOM 0 H1 HIS A 1 -8.264 11.244 3.981 1.00 0.00 H new ATOM 0 H2 HIS A 1 -9.279 12.305 3.128 1.00 0.00 H new ATOM 0 H3 HIS A 1 -9.396 12.194 4.818 1.00 0.00 H new ATOM 0 HA HIS A 1 -10.584 10.473 2.775 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -8.825 9.545 5.082 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -10.269 8.617 4.726 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -10.182 8.594 1.436 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -6.230 7.172 1.862 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -8.180 7.391 0.216 1.00 0.00 H new ATOM 17 N SER A 2 -12.616 10.388 4.278 1.00 0.00 N ATOM 18 CA SER A 2 -13.858 10.649 5.074 1.00 0.00 C ATOM 19 C SER A 2 -14.763 9.405 5.092 1.00 0.00 C ATOM 20 O SER A 2 -15.975 9.516 5.073 1.00 0.00 O ATOM 21 CB SER A 2 -14.551 11.807 4.348 1.00 0.00 C ATOM 22 OG SER A 2 -14.860 11.414 3.013 1.00 0.00 O ATOM 0 H SER A 2 -12.750 9.816 3.444 1.00 0.00 H new ATOM 0 HA SER A 2 -13.637 10.887 6.114 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.462 12.088 4.876 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.904 12.684 4.340 1.00 0.00 H new ATOM 0 HG SER A 2 -15.305 12.154 2.549 1.00 0.00 H new ATOM 28 N VAL A 3 -14.181 8.225 5.127 1.00 0.00 N ATOM 29 CA VAL A 3 -14.996 6.962 5.143 1.00 0.00 C ATOM 30 C VAL A 3 -16.053 6.996 4.020 1.00 0.00 C ATOM 31 O VAL A 3 -17.197 6.630 4.217 1.00 0.00 O ATOM 32 CB VAL A 3 -15.660 6.915 6.531 1.00 0.00 C ATOM 33 CG1 VAL A 3 -16.300 5.541 6.754 1.00 0.00 C ATOM 34 CG2 VAL A 3 -14.608 7.156 7.620 1.00 0.00 C ATOM 0 H VAL A 3 -13.171 8.082 5.145 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.384 6.077 4.969 1.00 0.00 H new ATOM 0 HB VAL A 3 -16.425 7.690 6.581 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -16.768 5.513 7.738 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -17.054 5.362 5.988 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -15.533 4.769 6.695 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -15.084 7.122 8.600 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -13.841 6.384 7.562 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.150 8.134 7.473 1.00 0.00 H new ATOM 44 N SER A 4 -15.671 7.436 2.843 1.00 0.00 N ATOM 45 CA SER A 4 -16.643 7.501 1.704 1.00 0.00 C ATOM 46 C SER A 4 -16.990 6.094 1.209 1.00 0.00 C ATOM 47 O SER A 4 -18.095 5.834 0.770 1.00 0.00 O ATOM 48 CB SER A 4 -15.929 8.295 0.608 1.00 0.00 C ATOM 49 OG SER A 4 -16.786 8.415 -0.522 1.00 0.00 O ATOM 0 H SER A 4 -14.727 7.753 2.622 1.00 0.00 H new ATOM 0 HA SER A 4 -17.582 7.969 1.999 1.00 0.00 H new ATOM 0 HB2 SER A 4 -15.656 9.283 0.978 1.00 0.00 H new ATOM 0 HB3 SER A 4 -15.003 7.794 0.325 1.00 0.00 H new ATOM 0 HG SER A 4 -16.331 8.925 -1.225 1.00 0.00 H new ATOM 55 N HIS A 5 -16.054 5.190 1.282 1.00 0.00 N ATOM 56 CA HIS A 5 -16.314 3.791 0.822 1.00 0.00 C ATOM 57 C HIS A 5 -16.408 2.842 2.026 1.00 0.00 C ATOM 58 O HIS A 5 -16.049 1.682 1.938 1.00 0.00 O ATOM 59 CB HIS A 5 -15.111 3.426 -0.053 1.00 0.00 C ATOM 60 CG HIS A 5 -15.151 4.204 -1.343 1.00 0.00 C ATOM 61 ND1 HIS A 5 -14.072 4.242 -2.211 1.00 0.00 N ATOM 62 CD2 HIS A 5 -16.128 4.975 -1.926 1.00 0.00 C ATOM 63 CE1 HIS A 5 -14.420 5.012 -3.258 1.00 0.00 C ATOM 64 NE2 HIS A 5 -15.662 5.484 -3.135 1.00 0.00 N ATOM 0 H HIS A 5 -15.114 5.358 1.642 1.00 0.00 H new ATOM 0 HA HIS A 5 -17.254 3.708 0.277 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -14.185 3.640 0.481 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -15.117 2.357 -0.264 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -17.108 5.158 -1.510 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -13.773 5.223 -4.096 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -16.163 6.088 -3.787 1.00 0.00 H new ATOM 72 N ALA A 6 -16.889 3.331 3.147 1.00 0.00 N ATOM 73 CA ALA A 6 -17.016 2.479 4.375 1.00 0.00 C ATOM 74 C ALA A 6 -15.661 1.851 4.742 1.00 0.00 C ATOM 75 O ALA A 6 -15.540 0.644 4.844 1.00 0.00 O ATOM 76 CB ALA A 6 -18.045 1.400 4.016 1.00 0.00 C ATOM 0 H ALA A 6 -17.202 4.295 3.264 1.00 0.00 H new ATOM 0 HA ALA A 6 -17.330 3.059 5.243 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -18.190 0.737 4.869 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -18.993 1.873 3.758 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -17.684 0.822 3.165 1.00 0.00 H new ATOM 82 N ARG A 7 -14.652 2.679 4.944 1.00 0.00 N ATOM 83 CA ARG A 7 -13.272 2.193 5.314 1.00 0.00 C ATOM 84 C ARG A 7 -12.971 0.798 4.730 1.00 0.00 C ATOM 85 O ARG A 7 -12.880 -0.176 5.457 1.00 0.00 O ATOM 86 CB ARG A 7 -13.239 2.172 6.854 1.00 0.00 C ATOM 87 CG ARG A 7 -14.452 1.416 7.412 1.00 0.00 C ATOM 88 CD ARG A 7 -14.207 1.065 8.883 1.00 0.00 C ATOM 89 NE ARG A 7 -14.209 -0.425 8.928 1.00 0.00 N ATOM 90 CZ ARG A 7 -13.082 -1.078 9.019 1.00 0.00 C ATOM 91 NH1 ARG A 7 -12.351 -1.266 7.952 1.00 0.00 N ATOM 92 NH2 ARG A 7 -12.688 -1.543 10.177 1.00 0.00 N ATOM 0 H ARG A 7 -14.729 3.693 4.866 1.00 0.00 H new ATOM 0 HA ARG A 7 -12.505 2.848 4.901 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -12.319 1.698 7.197 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -13.233 3.193 7.237 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -15.349 2.028 7.318 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -14.624 0.508 6.835 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -13.257 1.469 9.233 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -14.985 1.481 9.523 1.00 0.00 H new ATOM 0 HE ARG A 7 -15.092 -0.935 8.888 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.661 -0.903 7.051 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -11.470 -1.776 8.021 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -13.261 -1.395 11.008 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.808 -2.053 10.249 1.00 0.00 H new ATOM 106 N PRO A 8 -12.824 0.749 3.426 1.00 0.00 N ATOM 107 CA PRO A 8 -12.532 -0.530 2.737 1.00 0.00 C ATOM 108 C PRO A 8 -11.034 -0.860 2.805 1.00 0.00 C ATOM 109 O PRO A 8 -10.223 -0.046 3.206 1.00 0.00 O ATOM 110 CB PRO A 8 -12.951 -0.258 1.296 1.00 0.00 C ATOM 111 CG PRO A 8 -12.843 1.226 1.118 1.00 0.00 C ATOM 112 CD PRO A 8 -12.917 1.869 2.482 1.00 0.00 C ATOM 0 HA PRO A 8 -13.049 -1.379 3.184 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -12.305 -0.785 0.594 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -13.969 -0.602 1.112 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.905 1.483 0.627 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -13.648 1.592 0.480 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.104 2.580 2.629 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -13.849 2.419 2.611 1.00 0.00 H new ATOM 120 N ARG A 9 -10.668 -2.048 2.402 1.00 0.00 N ATOM 121 CA ARG A 9 -9.224 -2.445 2.421 1.00 0.00 C ATOM 122 C ARG A 9 -8.680 -2.560 0.987 1.00 0.00 C ATOM 123 O ARG A 9 -7.511 -2.326 0.742 1.00 0.00 O ATOM 124 CB ARG A 9 -9.178 -3.801 3.143 1.00 0.00 C ATOM 125 CG ARG A 9 -9.876 -4.879 2.304 1.00 0.00 C ATOM 126 CD ARG A 9 -10.466 -5.945 3.231 1.00 0.00 C ATOM 127 NE ARG A 9 -10.955 -7.018 2.321 1.00 0.00 N ATOM 128 CZ ARG A 9 -12.236 -7.239 2.196 1.00 0.00 C ATOM 129 NH1 ARG A 9 -12.945 -6.518 1.367 1.00 0.00 N ATOM 130 NH2 ARG A 9 -12.807 -8.181 2.900 1.00 0.00 N ATOM 0 H ARG A 9 -11.307 -2.765 2.059 1.00 0.00 H new ATOM 0 HA ARG A 9 -8.604 -1.706 2.929 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -8.142 -4.088 3.326 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.662 -3.718 4.116 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.665 -4.431 1.700 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -9.166 -5.335 1.614 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -9.715 -6.326 3.923 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -11.278 -5.538 3.834 1.00 0.00 H new ATOM 0 HE ARG A 9 -10.288 -7.582 1.794 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -12.497 -5.784 0.819 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.946 -6.690 1.269 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -12.252 -8.742 3.546 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -13.807 -8.355 2.803 1.00 0.00 H new ATOM 144 N TRP A 10 -9.522 -2.907 0.038 1.00 0.00 N ATOM 145 CA TRP A 10 -9.061 -3.027 -1.383 1.00 0.00 C ATOM 146 C TRP A 10 -8.583 -1.662 -1.904 1.00 0.00 C ATOM 147 O TRP A 10 -7.678 -1.584 -2.711 1.00 0.00 O ATOM 148 CB TRP A 10 -10.293 -3.503 -2.161 1.00 0.00 C ATOM 149 CG TRP A 10 -9.926 -3.747 -3.592 1.00 0.00 C ATOM 150 CD1 TRP A 10 -10.368 -3.016 -4.641 1.00 0.00 C ATOM 151 CD2 TRP A 10 -9.055 -4.774 -4.147 1.00 0.00 C ATOM 152 NE1 TRP A 10 -9.824 -3.529 -5.804 1.00 0.00 N ATOM 153 CE2 TRP A 10 -9.007 -4.614 -5.552 1.00 0.00 C ATOM 154 CE3 TRP A 10 -8.307 -5.819 -3.574 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -8.247 -5.459 -6.360 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -7.540 -6.672 -4.385 1.00 0.00 C ATOM 157 CH2 TRP A 10 -7.511 -6.492 -5.774 1.00 0.00 C ATOM 0 H TRP A 10 -10.510 -3.112 0.188 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.223 -3.716 -1.489 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.685 -4.417 -1.716 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.084 -2.755 -2.101 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.037 -2.170 -4.580 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -10.004 -3.152 -6.735 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.323 -5.966 -2.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -8.227 -5.316 -7.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.969 -7.471 -3.935 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.920 -7.152 -6.392 1.00 0.00 H new ATOM 168 N PHE A 11 -9.183 -0.590 -1.442 1.00 0.00 N ATOM 169 CA PHE A 11 -8.762 0.771 -1.900 1.00 0.00 C ATOM 170 C PHE A 11 -7.423 1.168 -1.259 1.00 0.00 C ATOM 171 O PHE A 11 -6.702 1.996 -1.785 1.00 0.00 O ATOM 172 CB PHE A 11 -9.878 1.714 -1.437 1.00 0.00 C ATOM 173 CG PHE A 11 -10.966 1.765 -2.483 1.00 0.00 C ATOM 174 CD1 PHE A 11 -10.906 2.716 -3.509 1.00 0.00 C ATOM 175 CD2 PHE A 11 -12.033 0.860 -2.430 1.00 0.00 C ATOM 176 CE1 PHE A 11 -11.913 2.762 -4.480 1.00 0.00 C ATOM 177 CE2 PHE A 11 -13.040 0.906 -3.401 1.00 0.00 C ATOM 178 CZ PHE A 11 -12.980 1.857 -4.427 1.00 0.00 C ATOM 0 H PHE A 11 -9.947 -0.600 -0.766 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.617 0.809 -2.980 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.288 1.369 -0.488 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.476 2.713 -1.267 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -10.083 3.414 -3.551 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -12.079 0.126 -1.639 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -11.867 3.496 -5.271 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -13.863 0.208 -3.359 1.00 0.00 H new ATOM 0 HZ PHE A 11 -13.756 1.892 -5.177 1.00 0.00 H new ATOM 188 N TRP A 12 -7.083 0.584 -0.130 1.00 0.00 N ATOM 189 CA TRP A 12 -5.789 0.928 0.545 1.00 0.00 C ATOM 190 C TRP A 12 -4.598 0.234 -0.141 1.00 0.00 C ATOM 191 O TRP A 12 -3.490 0.266 0.363 1.00 0.00 O ATOM 192 CB TRP A 12 -5.931 0.418 1.984 1.00 0.00 C ATOM 193 CG TRP A 12 -6.931 1.233 2.758 1.00 0.00 C ATOM 194 CD1 TRP A 12 -7.323 0.946 4.021 1.00 0.00 C ATOM 195 CD2 TRP A 12 -7.667 2.440 2.370 1.00 0.00 C ATOM 196 NE1 TRP A 12 -8.245 1.888 4.432 1.00 0.00 N ATOM 197 CE2 TRP A 12 -8.493 2.828 3.455 1.00 0.00 C ATOM 198 CE3 TRP A 12 -7.703 3.230 1.202 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -9.319 3.949 3.384 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -8.536 4.359 1.130 1.00 0.00 C ATOM 201 CH2 TRP A 12 -9.341 4.717 2.218 1.00 0.00 C ATOM 0 H TRP A 12 -7.647 -0.116 0.352 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.596 2.000 0.500 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.241 -0.627 1.973 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.963 0.457 2.483 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -6.971 0.114 4.613 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -8.690 1.888 5.350 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.085 2.965 0.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -9.938 4.222 4.226 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.555 4.955 0.229 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -9.979 5.587 2.156 1.00 0.00 H new ATOM 212 N PHE A 13 -4.806 -0.385 -1.281 1.00 0.00 N ATOM 213 CA PHE A 13 -3.670 -1.063 -1.984 1.00 0.00 C ATOM 214 C PHE A 13 -2.606 -0.029 -2.376 1.00 0.00 C ATOM 215 O PHE A 13 -1.424 -0.312 -2.384 1.00 0.00 O ATOM 216 CB PHE A 13 -4.289 -1.738 -3.221 1.00 0.00 C ATOM 217 CG PHE A 13 -4.481 -0.729 -4.335 1.00 0.00 C ATOM 218 CD1 PHE A 13 -5.639 0.056 -4.381 1.00 0.00 C ATOM 219 CD2 PHE A 13 -3.496 -0.581 -5.317 1.00 0.00 C ATOM 220 CE1 PHE A 13 -5.811 0.989 -5.409 1.00 0.00 C ATOM 221 CE2 PHE A 13 -3.668 0.353 -6.345 1.00 0.00 C ATOM 222 CZ PHE A 13 -4.826 1.138 -6.390 1.00 0.00 C ATOM 0 H PHE A 13 -5.708 -0.449 -1.752 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.171 -1.798 -1.353 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.643 -2.547 -3.562 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.248 -2.185 -2.957 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.400 -0.059 -3.623 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.603 -1.187 -5.282 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.705 1.594 -5.445 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.908 0.468 -7.103 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.959 1.859 -7.183 1.00 0.00 H new ATOM 232 N SER A 14 -3.027 1.173 -2.671 1.00 0.00 N ATOM 233 CA SER A 14 -2.055 2.250 -3.033 1.00 0.00 C ATOM 234 C SER A 14 -1.238 2.610 -1.794 1.00 0.00 C ATOM 235 O SER A 14 -0.043 2.829 -1.859 1.00 0.00 O ATOM 236 CB SER A 14 -2.905 3.436 -3.491 1.00 0.00 C ATOM 237 OG SER A 14 -2.274 4.068 -4.597 1.00 0.00 O ATOM 0 H SER A 14 -4.007 1.457 -2.677 1.00 0.00 H new ATOM 0 HA SER A 14 -1.359 1.948 -3.815 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.902 3.096 -3.772 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.029 4.146 -2.674 1.00 0.00 H new ATOM 0 HG SER A 14 -2.818 4.828 -4.894 1.00 0.00 H new ATOM 243 N LEU A 15 -1.889 2.635 -0.661 1.00 0.00 N ATOM 244 CA LEU A 15 -1.188 2.939 0.622 1.00 0.00 C ATOM 245 C LEU A 15 -0.150 1.843 0.892 1.00 0.00 C ATOM 246 O LEU A 15 0.951 2.113 1.335 1.00 0.00 O ATOM 247 CB LEU A 15 -2.291 2.922 1.688 1.00 0.00 C ATOM 248 CG LEU A 15 -1.704 3.293 3.054 1.00 0.00 C ATOM 249 CD1 LEU A 15 -2.547 4.398 3.692 1.00 0.00 C ATOM 250 CD2 LEU A 15 -1.709 2.062 3.963 1.00 0.00 C ATOM 0 H LEU A 15 -2.889 2.456 -0.569 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.662 3.894 0.610 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.080 3.625 1.419 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.748 1.933 1.735 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.681 3.646 2.923 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.128 4.660 4.663 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.544 5.276 3.046 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.570 4.046 3.822 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.291 2.326 4.935 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.732 1.709 4.091 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.107 1.274 3.511 1.00 0.00 H new ATOM 262 N LEU A 16 -0.496 0.608 0.604 1.00 0.00 N ATOM 263 CA LEU A 16 0.460 -0.523 0.813 1.00 0.00 C ATOM 264 C LEU A 16 1.666 -0.359 -0.112 1.00 0.00 C ATOM 265 O LEU A 16 2.796 -0.603 0.271 1.00 0.00 O ATOM 266 CB LEU A 16 -0.340 -1.783 0.455 1.00 0.00 C ATOM 267 CG LEU A 16 0.512 -3.035 0.690 1.00 0.00 C ATOM 268 CD1 LEU A 16 -0.303 -4.067 1.474 1.00 0.00 C ATOM 269 CD2 LEU A 16 0.921 -3.633 -0.659 1.00 0.00 C ATOM 0 H LEU A 16 -1.406 0.336 0.231 1.00 0.00 H new ATOM 0 HA LEU A 16 0.847 -0.567 1.831 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.246 -1.832 1.060 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.655 -1.739 -0.588 1.00 0.00 H new ATOM 0 HG LEU A 16 1.403 -2.766 1.257 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.302 -4.958 1.641 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.599 -3.644 2.434 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.194 -4.335 0.906 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.527 -4.524 -0.493 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.028 -3.902 -1.224 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.499 -2.900 -1.222 1.00 0.00 H new ATOM 281 N LEU A 17 1.429 0.079 -1.317 1.00 0.00 N ATOM 282 CA LEU A 17 2.552 0.295 -2.280 1.00 0.00 C ATOM 283 C LEU A 17 3.483 1.383 -1.741 1.00 0.00 C ATOM 284 O LEU A 17 4.687 1.328 -1.905 1.00 0.00 O ATOM 285 CB LEU A 17 1.885 0.745 -3.584 1.00 0.00 C ATOM 286 CG LEU A 17 2.821 0.465 -4.763 1.00 0.00 C ATOM 287 CD1 LEU A 17 2.757 -1.020 -5.125 1.00 0.00 C ATOM 288 CD2 LEU A 17 2.388 1.304 -5.967 1.00 0.00 C ATOM 0 H LEU A 17 0.502 0.299 -1.681 1.00 0.00 H new ATOM 0 HA LEU A 17 3.154 -0.601 -2.431 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.941 0.217 -3.723 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.651 1.809 -3.537 1.00 0.00 H new ATOM 0 HG LEU A 17 3.842 0.726 -4.486 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.423 -1.219 -5.964 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.066 -1.617 -4.267 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.736 -1.283 -5.402 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.054 1.106 -6.807 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.367 1.043 -6.244 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.435 2.362 -5.709 1.00 0.00 H new ATOM 300 N LEU A 18 2.920 2.359 -1.079 1.00 0.00 N ATOM 301 CA LEU A 18 3.747 3.456 -0.492 1.00 0.00 C ATOM 302 C LEU A 18 4.586 2.907 0.664 1.00 0.00 C ATOM 303 O LEU A 18 5.730 3.280 0.846 1.00 0.00 O ATOM 304 CB LEU A 18 2.738 4.497 0.009 1.00 0.00 C ATOM 305 CG LEU A 18 3.405 5.875 0.076 1.00 0.00 C ATOM 306 CD1 LEU A 18 2.350 6.965 -0.123 1.00 0.00 C ATOM 307 CD2 LEU A 18 4.072 6.057 1.445 1.00 0.00 C ATOM 0 H LEU A 18 1.916 2.444 -0.918 1.00 0.00 H new ATOM 0 HA LEU A 18 4.440 3.889 -1.213 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.876 4.532 -0.657 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.368 4.214 0.994 1.00 0.00 H new ATOM 0 HG LEU A 18 4.158 5.949 -0.709 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.825 7.945 -0.075 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.876 6.839 -1.096 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.596 6.889 0.661 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.546 7.037 1.491 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.319 5.980 2.230 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.826 5.283 1.588 1.00 0.00 H new ATOM 319 N ALA A 19 4.026 2.005 1.427 1.00 0.00 N ATOM 320 CA ALA A 19 4.785 1.402 2.567 1.00 0.00 C ATOM 321 C ALA A 19 5.941 0.549 2.025 1.00 0.00 C ATOM 322 O ALA A 19 7.025 0.535 2.579 1.00 0.00 O ATOM 323 CB ALA A 19 3.772 0.527 3.310 1.00 0.00 C ATOM 0 H ALA A 19 3.074 1.658 1.311 1.00 0.00 H new ATOM 0 HA ALA A 19 5.219 2.157 3.223 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.258 0.051 4.161 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.947 1.145 3.663 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.389 -0.239 2.636 1.00 0.00 H new ATOM 329 N ALA A 20 5.715 -0.149 0.937 1.00 0.00 N ATOM 330 CA ALA A 20 6.797 -0.993 0.340 1.00 0.00 C ATOM 331 C ALA A 20 7.937 -0.101 -0.171 1.00 0.00 C ATOM 332 O ALA A 20 9.101 -0.428 -0.029 1.00 0.00 O ATOM 333 CB ALA A 20 6.132 -1.736 -0.823 1.00 0.00 C ATOM 0 H ALA A 20 4.826 -0.170 0.437 1.00 0.00 H new ATOM 0 HA ALA A 20 7.230 -1.683 1.064 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.865 -2.377 -1.312 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.312 -2.346 -0.444 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.745 -1.014 -1.542 1.00 0.00 H new ATOM 339 N GLY A 21 7.607 1.029 -0.756 1.00 0.00 N ATOM 340 CA GLY A 21 8.662 1.956 -1.268 1.00 0.00 C ATOM 341 C GLY A 21 9.500 2.480 -0.096 1.00 0.00 C ATOM 342 O GLY A 21 10.706 2.601 -0.196 1.00 0.00 O ATOM 0 H GLY A 21 6.649 1.347 -0.900 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.301 1.436 -1.982 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.202 2.789 -1.800 1.00 0.00 H new ATOM 346 N VAL A 22 8.870 2.782 1.016 1.00 0.00 N ATOM 347 CA VAL A 22 9.630 3.290 2.204 1.00 0.00 C ATOM 348 C VAL A 22 10.622 2.218 2.678 1.00 0.00 C ATOM 349 O VAL A 22 11.766 2.509 2.978 1.00 0.00 O ATOM 350 CB VAL A 22 8.569 3.567 3.279 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.249 4.024 4.575 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.619 4.670 2.796 1.00 0.00 C ATOM 0 H VAL A 22 7.863 2.699 1.152 1.00 0.00 H new ATOM 0 HA VAL A 22 10.207 4.186 1.978 1.00 0.00 H new ATOM 0 HB VAL A 22 8.006 2.652 3.465 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.492 4.219 5.334 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.923 3.243 4.927 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.817 4.935 4.386 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.867 4.864 3.561 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.186 5.581 2.605 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.127 4.350 1.877 1.00 0.00 H new ATOM 362 N GLY A 23 10.193 0.979 2.734 1.00 0.00 N ATOM 363 CA GLY A 23 11.104 -0.121 3.173 1.00 0.00 C ATOM 364 C GLY A 23 12.233 -0.288 2.150 1.00 0.00 C ATOM 365 O GLY A 23 13.389 -0.416 2.508 1.00 0.00 O ATOM 0 H GLY A 23 9.247 0.683 2.493 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.519 0.106 4.155 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.546 -1.052 3.270 1.00 0.00 H new ATOM 369 N ILE A 24 11.907 -0.275 0.878 1.00 0.00 N ATOM 370 CA ILE A 24 12.964 -0.420 -0.171 1.00 0.00 C ATOM 371 C ILE A 24 13.901 0.796 -0.134 1.00 0.00 C ATOM 372 O ILE A 24 15.088 0.667 -0.349 1.00 0.00 O ATOM 373 CB ILE A 24 12.210 -0.499 -1.508 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.557 -1.880 -1.644 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.185 -0.285 -2.672 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.594 -1.881 -2.834 1.00 0.00 C ATOM 0 H ILE A 24 10.956 -0.170 0.523 1.00 0.00 H new ATOM 0 HA ILE A 24 13.583 -1.304 -0.018 1.00 0.00 H new ATOM 0 HB ILE A 24 11.444 0.276 -1.532 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.323 -2.643 -1.783 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.020 -2.131 -0.729 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.643 -0.342 -3.616 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.651 0.696 -2.580 1.00 0.00 H new ATOM 0 HG23 ILE A 24 13.955 -1.056 -2.648 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.132 -2.864 -2.927 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.820 -1.130 -2.676 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.143 -1.650 -3.747 1.00 0.00 H new ATOM 388 N TYR A 25 13.387 1.971 0.159 1.00 0.00 N ATOM 389 CA TYR A 25 14.279 3.171 0.231 1.00 0.00 C ATOM 390 C TYR A 25 15.283 2.991 1.376 1.00 0.00 C ATOM 391 O TYR A 25 16.380 3.514 1.337 1.00 0.00 O ATOM 392 CB TYR A 25 13.366 4.367 0.496 1.00 0.00 C ATOM 393 CG TYR A 25 14.100 5.635 0.127 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.014 6.140 -1.176 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.868 6.304 1.087 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.693 7.315 -1.518 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.550 7.478 0.745 1.00 0.00 C ATOM 398 CZ TYR A 25 15.461 7.984 -0.557 1.00 0.00 C ATOM 399 OH TYR A 25 16.130 9.143 -0.894 1.00 0.00 O ATOM 0 H TYR A 25 12.400 2.147 0.349 1.00 0.00 H new ATOM 0 HA TYR A 25 14.847 3.315 -0.688 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.450 4.278 -0.088 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.074 4.393 1.546 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.423 5.623 -1.918 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.935 5.914 2.092 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.625 7.706 -2.523 1.00 0.00 H new ATOM 0 HE2 TYR A 25 16.144 7.993 1.485 1.00 0.00 H new ATOM 0 HH TYR A 25 16.614 9.480 -0.112 1.00 0.00 H new ATOM 409 N LEU A 26 14.925 2.229 2.381 1.00 0.00 N ATOM 410 CA LEU A 26 15.870 1.977 3.508 1.00 0.00 C ATOM 411 C LEU A 26 16.901 0.930 3.064 1.00 0.00 C ATOM 412 O LEU A 26 18.005 0.876 3.572 1.00 0.00 O ATOM 413 CB LEU A 26 15.006 1.431 4.653 1.00 0.00 C ATOM 414 CG LEU A 26 14.809 2.507 5.730 1.00 0.00 C ATOM 415 CD1 LEU A 26 16.169 2.956 6.270 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.073 3.710 5.132 1.00 0.00 C ATOM 0 H LEU A 26 14.018 1.771 2.467 1.00 0.00 H new ATOM 0 HA LEU A 26 16.410 2.872 3.816 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.038 1.111 4.267 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.481 0.552 5.089 1.00 0.00 H new ATOM 0 HG LEU A 26 14.217 2.090 6.545 1.00 0.00 H new ATOM 0 HD11 LEU A 26 16.023 3.720 7.034 1.00 0.00 H new ATOM 0 HD12 LEU A 26 16.688 2.102 6.705 1.00 0.00 H new ATOM 0 HD13 LEU A 26 16.766 3.367 5.456 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.935 4.471 5.900 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.659 4.124 4.312 1.00 0.00 H new ATOM 0 HD23 LEU A 26 13.100 3.392 4.758 1.00 0.00 H new ATOM 428 N LEU A 27 16.543 0.103 2.103 1.00 0.00 N ATOM 429 CA LEU A 27 17.486 -0.941 1.600 1.00 0.00 C ATOM 430 C LEU A 27 17.483 -0.979 0.057 1.00 0.00 C ATOM 431 O LEU A 27 17.212 -2.011 -0.529 1.00 0.00 O ATOM 432 CB LEU A 27 16.936 -2.252 2.166 1.00 0.00 C ATOM 433 CG LEU A 27 18.067 -3.281 2.268 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.780 -3.133 3.614 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.485 -4.692 2.153 1.00 0.00 C ATOM 0 H LEU A 27 15.631 0.111 1.646 1.00 0.00 H new ATOM 0 HA LEU A 27 18.515 -0.752 1.904 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.497 -2.080 3.149 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.141 -2.632 1.524 1.00 0.00 H new ATOM 0 HG LEU A 27 18.780 -3.113 1.461 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.583 -3.866 3.683 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.197 -2.129 3.696 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.068 -3.298 4.423 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.289 -5.424 2.225 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.770 -4.857 2.959 1.00 0.00 H new ATOM 0 HD23 LEU A 27 16.981 -4.801 1.193 1.00 0.00 H new ATOM 447 N PRO A 28 17.779 0.145 -0.561 1.00 0.00 N ATOM 448 CA PRO A 28 17.803 0.218 -2.037 1.00 0.00 C ATOM 449 C PRO A 28 19.206 -0.097 -2.585 1.00 0.00 C ATOM 450 O PRO A 28 19.359 -0.453 -3.738 1.00 0.00 O ATOM 451 CB PRO A 28 17.410 1.668 -2.309 1.00 0.00 C ATOM 452 CG PRO A 28 17.770 2.437 -1.066 1.00 0.00 C ATOM 453 CD PRO A 28 18.111 1.444 0.026 1.00 0.00 C ATOM 0 HA PRO A 28 17.142 -0.503 -2.518 1.00 0.00 H new ATOM 0 HB2 PRO A 28 17.940 2.059 -3.177 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.344 1.750 -2.523 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.617 3.095 -1.259 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.938 3.070 -0.757 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.164 1.500 0.302 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.534 1.632 0.931 1.00 0.00 H new ATOM 461 N ASN A 29 20.226 0.030 -1.770 1.00 0.00 N ATOM 462 CA ASN A 29 21.614 -0.264 -2.246 1.00 0.00 C ATOM 463 C ASN A 29 21.996 -1.719 -1.941 1.00 0.00 C ATOM 464 O ASN A 29 22.857 -2.286 -2.585 1.00 0.00 O ATOM 465 CB ASN A 29 22.518 0.698 -1.466 1.00 0.00 C ATOM 466 CG ASN A 29 22.112 2.146 -1.753 1.00 0.00 C ATOM 467 OD1 ASN A 29 21.783 2.490 -2.872 1.00 0.00 O ATOM 468 ND2 ASN A 29 22.117 3.018 -0.783 1.00 0.00 N ATOM 0 H ASN A 29 20.157 0.325 -0.796 1.00 0.00 H new ATOM 0 HA ASN A 29 21.708 -0.134 -3.324 1.00 0.00 H new ATOM 0 HB2 ASN A 29 22.443 0.495 -0.398 1.00 0.00 H new ATOM 0 HB3 ASN A 29 23.559 0.541 -1.748 1.00 0.00 H new ATOM 0 HD21 ASN A 29 21.846 3.984 -0.965 1.00 0.00 H new ATOM 0 HD22 ASN A 29 22.392 2.734 0.157 1.00 0.00 H new ATOM 475 N ARG A 30 21.368 -2.325 -0.961 1.00 0.00 N ATOM 476 CA ARG A 30 21.699 -3.743 -0.612 1.00 0.00 C ATOM 477 C ARG A 30 20.429 -4.508 -0.194 1.00 0.00 C ATOM 478 O ARG A 30 19.359 -4.146 -0.660 1.00 0.00 O ATOM 479 CB ARG A 30 22.695 -3.641 0.554 1.00 0.00 C ATOM 480 CG ARG A 30 22.048 -2.911 1.738 1.00 0.00 C ATOM 481 CD ARG A 30 22.778 -3.283 3.032 1.00 0.00 C ATOM 482 NE ARG A 30 23.990 -2.413 3.063 1.00 0.00 N ATOM 483 CZ ARG A 30 24.969 -2.687 3.883 1.00 0.00 C ATOM 484 NH1 ARG A 30 24.958 -2.201 5.097 1.00 0.00 N ATOM 485 NH2 ARG A 30 25.958 -3.446 3.489 1.00 0.00 N ATOM 486 OXT ARG A 30 20.548 -5.448 0.578 1.00 0.00 O ATOM 0 H ARG A 30 20.640 -1.898 -0.388 1.00 0.00 H new ATOM 0 HA ARG A 30 22.120 -4.290 -1.456 1.00 0.00 H new ATOM 0 HB2 ARG A 30 23.011 -4.638 0.860 1.00 0.00 H new ATOM 0 HB3 ARG A 30 23.590 -3.107 0.233 1.00 0.00 H new ATOM 0 HG2 ARG A 30 22.091 -1.833 1.581 1.00 0.00 H new ATOM 0 HG3 ARG A 30 20.994 -3.180 1.813 1.00 0.00 H new ATOM 0 HD2 ARG A 30 22.147 -3.110 3.904 1.00 0.00 H new ATOM 0 HD3 ARG A 30 23.051 -4.338 3.041 1.00 0.00 H new ATOM 0 HE ARG A 30 24.054 -1.605 2.444 1.00 0.00 H new ATOM 0 HH11 ARG A 30 24.186 -1.609 5.402 1.00 0.00 H new ATOM 0 HH12 ARG A 30 25.722 -2.414 5.739 1.00 0.00 H new ATOM 0 HH21 ARG A 30 25.965 -3.824 2.542 1.00 0.00 H new ATOM 0 HH22 ARG A 30 26.723 -3.660 4.129 1.00 0.00 H new TER 500 ARG A 30