USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 285 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 MET CE :methyl 158:sc= -0.166 (180deg=-0.774) USER MOD Single : A 1 MET N :NH3+ 139:sc= 0.0153 (180deg=-0.253) USER MOD Single : A 2 THR OG1 : rot -170:sc= -0.0141 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.394 K(o=-0.39,f=-1.6) USER MOD Single : A 25 SER OG : rot 69:sc= 0.0421 USER MOD Single : A 26 MET CE :methyl 171:sc= -3.06! (180deg=-3.15!) USER MOD Single : A 29 ASN : amide:sc= -0.0852 K(o=-0.085,f=-1.3!) USER MOD Single : A 32 ASN : amide:sc= -2.76! K(o=-2.8!,f=-0.21) USER MOD Single : A 33 LYS NZ :NH3+ -167:sc= -0.0455 (180deg=-0.229) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 27.405 0.565 4.084 1.00 0.00 N ATOM 2 CA MET A 1 26.432 -0.374 3.469 1.00 0.00 C ATOM 3 C MET A 1 26.206 -0.039 1.998 1.00 0.00 C ATOM 4 O MET A 1 26.846 0.859 1.450 1.00 0.00 O ATOM 5 CB MET A 1 25.101 -0.326 4.224 1.00 0.00 C ATOM 6 CG MET A 1 24.468 1.056 4.259 1.00 0.00 C ATOM 7 SD MET A 1 22.947 1.101 5.226 1.00 0.00 S ATOM 8 CE MET A 1 23.564 0.669 6.851 1.00 0.00 C ATOM 0 H1 MET A 1 27.082 0.824 5.038 1.00 0.00 H new ATOM 0 H2 MET A 1 28.337 0.108 4.146 1.00 0.00 H new ATOM 0 H3 MET A 1 27.478 1.422 3.499 1.00 0.00 H new ATOM 0 HA MET A 1 26.845 -1.381 3.534 1.00 0.00 H new ATOM 0 HB2 MET A 1 24.404 -1.023 3.759 1.00 0.00 H new ATOM 0 HB3 MET A 1 25.261 -0.669 5.246 1.00 0.00 H new ATOM 0 HG2 MET A 1 25.181 1.767 4.677 1.00 0.00 H new ATOM 0 HG3 MET A 1 24.256 1.380 3.240 1.00 0.00 H new ATOM 0 HE1 MET A 1 22.867 1.022 7.611 1.00 0.00 H new ATOM 0 HE2 MET A 1 23.664 -0.414 6.926 1.00 0.00 H new ATOM 0 HE3 MET A 1 24.537 1.135 7.007 1.00 0.00 H new ATOM 20 N THR A 2 25.293 -0.769 1.365 1.00 0.00 N ATOM 21 CA THR A 2 24.980 -0.556 -0.042 1.00 0.00 C ATOM 22 C THR A 2 23.607 0.076 -0.217 1.00 0.00 C ATOM 23 O THR A 2 22.635 -0.341 0.413 1.00 0.00 O ATOM 24 CB THR A 2 25.017 -1.877 -0.828 1.00 0.00 C ATOM 25 OG1 THR A 2 25.325 -2.964 0.054 1.00 0.00 O ATOM 26 CG2 THR A 2 26.049 -1.815 -1.942 1.00 0.00 C ATOM 0 H THR A 2 24.756 -1.515 1.807 1.00 0.00 H new ATOM 0 HA THR A 2 25.741 0.121 -0.431 1.00 0.00 H new ATOM 0 HB THR A 2 24.035 -2.037 -1.272 1.00 0.00 H new ATOM 0 HG1 THR A 2 25.502 -3.772 -0.472 1.00 0.00 H new ATOM 0 HG21 THR A 2 26.057 -2.761 -2.484 1.00 0.00 H new ATOM 0 HG22 THR A 2 25.796 -1.006 -2.628 1.00 0.00 H new ATOM 0 HG23 THR A 2 27.035 -1.634 -1.515 1.00 0.00 H new ATOM 34 N PHE A 3 23.536 1.089 -1.074 1.00 0.00 N ATOM 35 CA PHE A 3 22.283 1.774 -1.343 1.00 0.00 C ATOM 36 C PHE A 3 21.284 0.823 -1.994 1.00 0.00 C ATOM 37 O PHE A 3 20.078 0.924 -1.769 1.00 0.00 O ATOM 38 CB PHE A 3 22.527 2.984 -2.245 1.00 0.00 C ATOM 39 CG PHE A 3 21.473 4.042 -2.117 1.00 0.00 C ATOM 40 CD1 PHE A 3 21.246 4.659 -0.900 1.00 0.00 C ATOM 41 CD2 PHE A 3 20.711 4.420 -3.210 1.00 0.00 C ATOM 42 CE1 PHE A 3 20.277 5.635 -0.771 1.00 0.00 C ATOM 43 CE2 PHE A 3 19.740 5.395 -3.090 1.00 0.00 C ATOM 44 CZ PHE A 3 19.522 6.004 -1.869 1.00 0.00 C ATOM 0 H PHE A 3 24.335 1.452 -1.594 1.00 0.00 H new ATOM 0 HA PHE A 3 21.866 2.119 -0.397 1.00 0.00 H new ATOM 0 HB2 PHE A 3 23.498 3.417 -2.005 1.00 0.00 H new ATOM 0 HB3 PHE A 3 22.574 2.652 -3.282 1.00 0.00 H new ATOM 0 HD1 PHE A 3 21.834 4.374 -0.040 1.00 0.00 H new ATOM 0 HD2 PHE A 3 20.878 3.947 -4.167 1.00 0.00 H new ATOM 0 HE1 PHE A 3 20.110 6.109 0.185 1.00 0.00 H new ATOM 0 HE2 PHE A 3 19.152 5.681 -3.949 1.00 0.00 H new ATOM 0 HZ PHE A 3 18.763 6.767 -1.772 1.00 0.00 H new ATOM 54 N ALA A 4 21.797 -0.099 -2.804 1.00 0.00 N ATOM 55 CA ALA A 4 20.953 -1.075 -3.481 1.00 0.00 C ATOM 56 C ALA A 4 20.332 -2.035 -2.475 1.00 0.00 C ATOM 57 O ALA A 4 19.153 -2.374 -2.570 1.00 0.00 O ATOM 58 CB ALA A 4 21.756 -1.843 -4.519 1.00 0.00 C ATOM 0 H ALA A 4 22.793 -0.190 -3.006 1.00 0.00 H new ATOM 0 HA ALA A 4 20.150 -0.541 -3.989 1.00 0.00 H new ATOM 0 HB1 ALA A 4 21.110 -2.568 -5.015 1.00 0.00 H new ATOM 0 HB2 ALA A 4 22.156 -1.148 -5.257 1.00 0.00 H new ATOM 0 HB3 ALA A 4 22.578 -2.365 -4.030 1.00 0.00 H new ATOM 64 N GLU A 5 21.139 -2.470 -1.511 1.00 0.00 N ATOM 65 CA GLU A 5 20.672 -3.384 -0.477 1.00 0.00 C ATOM 66 C GLU A 5 19.582 -2.727 0.360 1.00 0.00 C ATOM 67 O GLU A 5 18.625 -3.381 0.775 1.00 0.00 O ATOM 68 CB GLU A 5 21.835 -3.815 0.418 1.00 0.00 C ATOM 69 CG GLU A 5 22.836 -4.722 -0.279 1.00 0.00 C ATOM 70 CD GLU A 5 22.204 -6.002 -0.791 1.00 0.00 C ATOM 71 OE1 GLU A 5 21.925 -6.081 -2.006 1.00 0.00 O ATOM 72 OE2 GLU A 5 21.986 -6.924 0.023 1.00 0.00 O ATOM 0 H GLU A 5 22.120 -2.203 -1.426 1.00 0.00 H new ATOM 0 HA GLU A 5 20.256 -4.268 -0.961 1.00 0.00 H new ATOM 0 HB2 GLU A 5 22.353 -2.927 0.780 1.00 0.00 H new ATOM 0 HB3 GLU A 5 21.438 -4.330 1.292 1.00 0.00 H new ATOM 0 HG2 GLU A 5 23.288 -4.185 -1.113 1.00 0.00 H new ATOM 0 HG3 GLU A 5 23.640 -4.970 0.414 1.00 0.00 H new ATOM 79 N LEU A 6 19.734 -1.428 0.603 1.00 0.00 N ATOM 80 CA LEU A 6 18.757 -0.681 1.384 1.00 0.00 C ATOM 81 C LEU A 6 17.613 -0.219 0.492 1.00 0.00 C ATOM 82 O LEU A 6 16.562 0.192 0.976 1.00 0.00 O ATOM 83 CB LEU A 6 19.417 0.531 2.048 1.00 0.00 C ATOM 84 CG LEU A 6 18.586 1.209 3.140 1.00 0.00 C ATOM 85 CD1 LEU A 6 19.474 1.639 4.296 1.00 0.00 C ATOM 86 CD2 LEU A 6 17.838 2.407 2.572 1.00 0.00 C ATOM 0 H LEU A 6 20.523 -0.873 0.271 1.00 0.00 H new ATOM 0 HA LEU A 6 18.362 -1.337 2.160 1.00 0.00 H new ATOM 0 HB2 LEU A 6 20.367 0.216 2.480 1.00 0.00 H new ATOM 0 HB3 LEU A 6 19.645 1.268 1.278 1.00 0.00 H new ATOM 0 HG LEU A 6 17.857 0.490 3.514 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.866 2.119 5.063 1.00 0.00 H new ATOM 0 HD12 LEU A 6 19.969 0.765 4.720 1.00 0.00 H new ATOM 0 HD13 LEU A 6 20.225 2.342 3.936 1.00 0.00 H new ATOM 0 HD21 LEU A 6 17.252 2.878 3.361 1.00 0.00 H new ATOM 0 HD22 LEU A 6 18.553 3.126 2.173 1.00 0.00 H new ATOM 0 HD23 LEU A 6 17.173 2.076 1.775 1.00 0.00 H new ATOM 98 N GLY A 7 17.823 -0.311 -0.817 1.00 0.00 N ATOM 99 CA GLY A 7 16.808 0.107 -1.765 1.00 0.00 C ATOM 100 C GLY A 7 15.582 -0.783 -1.747 1.00 0.00 C ATOM 101 O GLY A 7 14.455 -0.292 -1.707 1.00 0.00 O ATOM 0 H GLY A 7 18.680 -0.669 -1.239 1.00 0.00 H new ATOM 0 HA2 GLY A 7 16.510 1.132 -1.542 1.00 0.00 H new ATOM 0 HA3 GLY A 7 17.234 0.110 -2.768 1.00 0.00 H new ATOM 105 N MET A 8 15.799 -2.093 -1.773 1.00 0.00 N ATOM 106 CA MET A 8 14.698 -3.051 -1.770 1.00 0.00 C ATOM 107 C MET A 8 13.948 -3.032 -0.442 1.00 0.00 C ATOM 108 O MET A 8 12.721 -2.971 -0.418 1.00 0.00 O ATOM 109 CB MET A 8 15.222 -4.458 -2.058 1.00 0.00 C ATOM 110 CG MET A 8 15.830 -4.600 -3.444 1.00 0.00 C ATOM 111 SD MET A 8 14.624 -4.338 -4.758 1.00 0.00 S ATOM 112 CE MET A 8 15.687 -4.334 -6.199 1.00 0.00 C ATOM 0 H MET A 8 16.727 -2.517 -1.796 1.00 0.00 H new ATOM 0 HA MET A 8 13.999 -2.761 -2.555 1.00 0.00 H new ATOM 0 HB2 MET A 8 15.972 -4.719 -1.311 1.00 0.00 H new ATOM 0 HB3 MET A 8 14.405 -5.172 -1.952 1.00 0.00 H new ATOM 0 HG2 MET A 8 16.644 -3.884 -3.555 1.00 0.00 H new ATOM 0 HG3 MET A 8 16.264 -5.595 -3.547 1.00 0.00 H new ATOM 0 HE1 MET A 8 15.085 -4.182 -7.095 1.00 0.00 H new ATOM 0 HE2 MET A 8 16.417 -3.529 -6.111 1.00 0.00 H new ATOM 0 HE3 MET A 8 16.207 -5.289 -6.270 1.00 0.00 H new ATOM 122 N ALA A 9 14.689 -3.087 0.659 1.00 0.00 N ATOM 123 CA ALA A 9 14.085 -3.073 1.987 1.00 0.00 C ATOM 124 C ALA A 9 13.278 -1.797 2.209 1.00 0.00 C ATOM 125 O ALA A 9 12.168 -1.835 2.740 1.00 0.00 O ATOM 126 CB ALA A 9 15.158 -3.210 3.056 1.00 0.00 C ATOM 0 H ALA A 9 15.708 -3.142 0.659 1.00 0.00 H new ATOM 0 HA ALA A 9 13.404 -3.921 2.058 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.693 -3.198 4.042 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.691 -4.150 2.918 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.860 -2.380 2.976 1.00 0.00 H new ATOM 132 N PHE A 10 13.847 -0.669 1.795 1.00 0.00 N ATOM 133 CA PHE A 10 13.194 0.627 1.944 1.00 0.00 C ATOM 134 C PHE A 10 11.976 0.744 1.029 1.00 0.00 C ATOM 135 O PHE A 10 10.915 1.194 1.457 1.00 0.00 O ATOM 136 CB PHE A 10 14.197 1.749 1.655 1.00 0.00 C ATOM 137 CG PHE A 10 13.578 3.101 1.439 1.00 0.00 C ATOM 138 CD1 PHE A 10 13.916 3.850 0.326 1.00 0.00 C ATOM 139 CD2 PHE A 10 12.665 3.622 2.343 1.00 0.00 C ATOM 140 CE1 PHE A 10 13.355 5.094 0.115 1.00 0.00 C ATOM 141 CE2 PHE A 10 12.100 4.866 2.138 1.00 0.00 C ATOM 142 CZ PHE A 10 12.446 5.603 1.022 1.00 0.00 C ATOM 0 H PHE A 10 14.764 -0.627 1.351 1.00 0.00 H new ATOM 0 HA PHE A 10 12.842 0.719 2.971 1.00 0.00 H new ATOM 0 HB2 PHE A 10 14.899 1.814 2.486 1.00 0.00 H new ATOM 0 HB3 PHE A 10 14.775 1.483 0.770 1.00 0.00 H new ATOM 0 HD1 PHE A 10 14.627 3.457 -0.386 1.00 0.00 H new ATOM 0 HD2 PHE A 10 12.392 3.049 3.217 1.00 0.00 H new ATOM 0 HE1 PHE A 10 13.627 5.668 -0.758 1.00 0.00 H new ATOM 0 HE2 PHE A 10 11.389 5.261 2.849 1.00 0.00 H new ATOM 0 HZ PHE A 10 12.006 6.576 0.859 1.00 0.00 H new ATOM 152 N TRP A 11 12.132 0.341 -0.229 1.00 0.00 N ATOM 153 CA TRP A 11 11.034 0.406 -1.188 1.00 0.00 C ATOM 154 C TRP A 11 9.879 -0.489 -0.756 1.00 0.00 C ATOM 155 O TRP A 11 8.715 -0.113 -0.876 1.00 0.00 O ATOM 156 CB TRP A 11 11.512 0.005 -2.584 1.00 0.00 C ATOM 157 CG TRP A 11 11.940 1.171 -3.423 1.00 0.00 C ATOM 158 CD1 TRP A 11 13.207 1.464 -3.838 1.00 0.00 C ATOM 159 CD2 TRP A 11 11.097 2.204 -3.946 1.00 0.00 C ATOM 160 NE1 TRP A 11 13.203 2.613 -4.591 1.00 0.00 N ATOM 161 CE2 TRP A 11 11.920 3.087 -4.672 1.00 0.00 C ATOM 162 CE3 TRP A 11 9.726 2.468 -3.874 1.00 0.00 C ATOM 163 CZ2 TRP A 11 11.416 4.212 -5.319 1.00 0.00 C ATOM 164 CZ3 TRP A 11 9.227 3.585 -4.517 1.00 0.00 C ATOM 165 CH2 TRP A 11 10.070 4.445 -5.232 1.00 0.00 C ATOM 0 H TRP A 11 13.003 -0.032 -0.606 1.00 0.00 H new ATOM 0 HA TRP A 11 10.680 1.436 -1.220 1.00 0.00 H new ATOM 0 HB2 TRP A 11 12.346 -0.690 -2.489 1.00 0.00 H new ATOM 0 HB3 TRP A 11 10.710 -0.527 -3.096 1.00 0.00 H new ATOM 0 HD1 TRP A 11 14.085 0.878 -3.608 1.00 0.00 H new ATOM 0 HE1 TRP A 11 14.022 3.043 -5.020 1.00 0.00 H new ATOM 0 HE3 TRP A 11 9.068 1.810 -3.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 12.064 4.877 -5.870 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 8.169 3.798 -4.467 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.650 5.309 -5.725 1.00 0.00 H new ATOM 176 N HIS A 12 10.209 -1.672 -0.253 1.00 0.00 N ATOM 177 CA HIS A 12 9.197 -2.617 0.200 1.00 0.00 C ATOM 178 C HIS A 12 8.485 -2.094 1.444 1.00 0.00 C ATOM 179 O HIS A 12 7.270 -2.237 1.581 1.00 0.00 O ATOM 180 CB HIS A 12 9.832 -3.979 0.492 1.00 0.00 C ATOM 181 CG HIS A 12 10.250 -4.721 -0.740 1.00 0.00 C ATOM 182 ND1 HIS A 12 10.650 -4.108 -1.907 1.00 0.00 N ATOM 183 CD2 HIS A 12 10.324 -6.056 -0.975 1.00 0.00 C ATOM 184 CE1 HIS A 12 10.946 -5.066 -2.795 1.00 0.00 C ATOM 185 NE2 HIS A 12 10.766 -6.267 -2.279 1.00 0.00 N ATOM 0 H HIS A 12 11.169 -2.000 -0.149 1.00 0.00 H new ATOM 0 HA HIS A 12 8.461 -2.733 -0.596 1.00 0.00 H new ATOM 0 HB2 HIS A 12 10.702 -3.835 1.132 1.00 0.00 H new ATOM 0 HB3 HIS A 12 9.122 -4.589 1.051 1.00 0.00 H new ATOM 0 HD2 HIS A 12 10.079 -6.831 -0.264 1.00 0.00 H new ATOM 0 HE1 HIS A 12 11.288 -4.880 -3.802 1.00 0.00 H new ATOM 0 HE2 HIS A 12 10.919 -7.164 -2.740 1.00 0.00 H new ATOM 193 N ASP A 13 9.250 -1.487 2.347 1.00 0.00 N ATOM 194 CA ASP A 13 8.695 -0.949 3.583 1.00 0.00 C ATOM 195 C ASP A 13 7.779 0.241 3.311 1.00 0.00 C ATOM 196 O ASP A 13 6.713 0.355 3.912 1.00 0.00 O ATOM 197 CB ASP A 13 9.818 -0.532 4.533 1.00 0.00 C ATOM 198 CG ASP A 13 9.289 0.074 5.819 1.00 0.00 C ATOM 199 OD1 ASP A 13 9.043 -0.688 6.777 1.00 0.00 O ATOM 200 OD2 ASP A 13 9.120 1.311 5.867 1.00 0.00 O ATOM 0 H ASP A 13 10.256 -1.356 2.245 1.00 0.00 H new ATOM 0 HA ASP A 13 8.102 -1.736 4.049 1.00 0.00 H new ATOM 0 HB2 ASP A 13 10.432 -1.401 4.769 1.00 0.00 H new ATOM 0 HB3 ASP A 13 10.465 0.189 4.033 1.00 0.00 H new ATOM 205 N LEU A 14 8.196 1.128 2.410 1.00 0.00 N ATOM 206 CA LEU A 14 7.391 2.298 2.073 1.00 0.00 C ATOM 207 C LEU A 14 6.187 1.894 1.237 1.00 0.00 C ATOM 208 O LEU A 14 5.138 2.531 1.295 1.00 0.00 O ATOM 209 CB LEU A 14 8.229 3.356 1.344 1.00 0.00 C ATOM 210 CG LEU A 14 8.508 3.094 -0.135 1.00 0.00 C ATOM 211 CD1 LEU A 14 7.386 3.657 -0.992 1.00 0.00 C ATOM 212 CD2 LEU A 14 9.843 3.706 -0.533 1.00 0.00 C ATOM 0 H LEU A 14 9.079 1.060 1.904 1.00 0.00 H new ATOM 0 HA LEU A 14 7.033 2.740 3.003 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.720 4.316 1.432 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.184 3.453 1.861 1.00 0.00 H new ATOM 0 HG LEU A 14 8.558 2.017 -0.298 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.599 3.463 -2.043 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.445 3.180 -0.718 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.309 4.732 -0.830 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.031 3.513 -1.589 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.816 4.782 -0.360 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.639 3.262 0.065 1.00 0.00 H new ATOM 224 N ALA A 15 6.348 0.832 0.456 1.00 0.00 N ATOM 225 CA ALA A 15 5.276 0.339 -0.398 1.00 0.00 C ATOM 226 C ALA A 15 4.151 -0.282 0.423 1.00 0.00 C ATOM 227 O ALA A 15 2.983 -0.185 0.055 1.00 0.00 O ATOM 228 CB ALA A 15 5.815 -0.666 -1.405 1.00 0.00 C ATOM 0 H ALA A 15 7.213 0.295 0.397 1.00 0.00 H new ATOM 0 HA ALA A 15 4.864 1.191 -0.939 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.000 -1.023 -2.034 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.571 -0.188 -2.028 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.261 -1.508 -0.876 1.00 0.00 H new ATOM 234 N ALA A 16 4.511 -0.927 1.530 1.00 0.00 N ATOM 235 CA ALA A 16 3.529 -1.576 2.396 1.00 0.00 C ATOM 236 C ALA A 16 2.344 -0.650 2.709 1.00 0.00 C ATOM 237 O ALA A 16 1.196 -1.015 2.456 1.00 0.00 O ATOM 238 CB ALA A 16 4.196 -2.074 3.674 1.00 0.00 C ATOM 0 H ALA A 16 5.476 -1.014 1.849 1.00 0.00 H new ATOM 0 HA ALA A 16 3.126 -2.435 1.860 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.452 -2.555 4.309 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.976 -2.792 3.421 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.637 -1.231 4.206 1.00 0.00 H new ATOM 244 N PRO A 17 2.590 0.560 3.262 1.00 0.00 N ATOM 245 CA PRO A 17 1.514 1.507 3.583 1.00 0.00 C ATOM 246 C PRO A 17 0.892 2.131 2.336 1.00 0.00 C ATOM 247 O PRO A 17 -0.265 2.551 2.354 1.00 0.00 O ATOM 248 CB PRO A 17 2.219 2.577 4.417 1.00 0.00 C ATOM 249 CG PRO A 17 3.638 2.529 3.978 1.00 0.00 C ATOM 250 CD PRO A 17 3.917 1.095 3.631 1.00 0.00 C ATOM 0 HA PRO A 17 0.687 1.019 4.098 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.785 3.562 4.245 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.128 2.371 5.483 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.802 3.177 3.117 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.303 2.875 4.769 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.625 1.013 2.807 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.346 0.555 4.475 1.00 0.00 H new ATOM 258 N VAL A 18 1.668 2.192 1.256 1.00 0.00 N ATOM 259 CA VAL A 18 1.188 2.765 0.001 1.00 0.00 C ATOM 260 C VAL A 18 0.108 1.881 -0.614 1.00 0.00 C ATOM 261 O VAL A 18 -0.953 2.360 -1.014 1.00 0.00 O ATOM 262 CB VAL A 18 2.341 2.943 -1.012 1.00 0.00 C ATOM 263 CG1 VAL A 18 1.808 3.354 -2.377 1.00 0.00 C ATOM 264 CG2 VAL A 18 3.348 3.964 -0.502 1.00 0.00 C ATOM 0 H VAL A 18 2.629 1.853 1.225 1.00 0.00 H new ATOM 0 HA VAL A 18 0.769 3.745 0.229 1.00 0.00 H new ATOM 0 HB VAL A 18 2.846 1.983 -1.121 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.640 3.473 -3.072 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.131 2.585 -2.750 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.271 4.299 -2.289 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.153 4.076 -1.229 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.852 4.924 -0.359 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.761 3.624 0.448 1.00 0.00 H new ATOM 274 N ILE A 19 0.394 0.587 -0.683 1.00 0.00 N ATOM 275 CA ILE A 19 -0.535 -0.383 -1.243 1.00 0.00 C ATOM 276 C ILE A 19 -1.739 -0.578 -0.328 1.00 0.00 C ATOM 277 O ILE A 19 -2.868 -0.730 -0.795 1.00 0.00 O ATOM 278 CB ILE A 19 0.160 -1.740 -1.468 1.00 0.00 C ATOM 279 CG1 ILE A 19 1.421 -1.550 -2.310 1.00 0.00 C ATOM 280 CG2 ILE A 19 -0.788 -2.720 -2.141 1.00 0.00 C ATOM 281 CD1 ILE A 19 2.419 -2.678 -2.170 1.00 0.00 C ATOM 0 H ILE A 19 1.271 0.183 -0.354 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.877 0.007 -2.201 1.00 0.00 H new ATOM 0 HB ILE A 19 0.445 -2.152 -0.500 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.137 -1.456 -3.358 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.901 -0.614 -2.024 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.280 -3.672 -2.292 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.663 -2.872 -1.509 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.101 -2.319 -3.105 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.288 -2.475 -2.796 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.732 -2.759 -1.129 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.957 -3.614 -2.484 1.00 0.00 H new ATOM 293 N ALA A 20 -1.489 -0.573 0.978 1.00 0.00 N ATOM 294 CA ALA A 20 -2.551 -0.748 1.962 1.00 0.00 C ATOM 295 C ALA A 20 -3.486 0.457 1.979 1.00 0.00 C ATOM 296 O ALA A 20 -4.690 0.316 2.194 1.00 0.00 O ATOM 297 CB ALA A 20 -1.957 -0.979 3.344 1.00 0.00 C ATOM 0 H ALA A 20 -0.559 -0.450 1.379 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.135 -1.624 1.680 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.761 -1.108 4.069 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.336 -1.874 3.328 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.348 -0.120 3.627 1.00 0.00 H new ATOM 303 N GLY A 21 -2.923 1.641 1.751 1.00 0.00 N ATOM 304 CA GLY A 21 -3.722 2.853 1.744 1.00 0.00 C ATOM 305 C GLY A 21 -4.679 2.905 0.569 1.00 0.00 C ATOM 306 O GLY A 21 -5.855 3.230 0.733 1.00 0.00 O ATOM 0 H GLY A 21 -1.929 1.782 1.571 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.288 2.918 2.673 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.062 3.720 1.711 1.00 0.00 H new ATOM 310 N ILE A 22 -4.175 2.583 -0.619 1.00 0.00 N ATOM 311 CA ILE A 22 -4.995 2.587 -1.824 1.00 0.00 C ATOM 312 C ILE A 22 -6.023 1.463 -1.777 1.00 0.00 C ATOM 313 O ILE A 22 -7.165 1.633 -2.204 1.00 0.00 O ATOM 314 CB ILE A 22 -4.133 2.437 -3.092 1.00 0.00 C ATOM 315 CG1 ILE A 22 -3.068 3.536 -3.134 1.00 0.00 C ATOM 316 CG2 ILE A 22 -5.007 2.484 -4.338 1.00 0.00 C ATOM 317 CD1 ILE A 22 -2.037 3.344 -4.225 1.00 0.00 C ATOM 0 H ILE A 22 -3.202 2.316 -0.772 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.508 3.548 -1.864 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.632 1.469 -3.066 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.558 4.499 -3.275 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.561 3.575 -2.170 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.382 2.377 -5.225 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.732 1.671 -4.304 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.533 3.438 -4.378 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.316 4.161 -4.192 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.519 2.397 -4.074 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.532 3.336 -5.196 1.00 0.00 H new ATOM 329 N LEU A 23 -5.606 0.314 -1.254 1.00 0.00 N ATOM 330 CA LEU A 23 -6.487 -0.840 -1.142 1.00 0.00 C ATOM 331 C LEU A 23 -7.640 -0.540 -0.192 1.00 0.00 C ATOM 332 O LEU A 23 -8.775 -0.956 -0.424 1.00 0.00 O ATOM 333 CB LEU A 23 -5.704 -2.059 -0.647 1.00 0.00 C ATOM 334 CG LEU A 23 -6.549 -3.299 -0.350 1.00 0.00 C ATOM 335 CD1 LEU A 23 -7.241 -3.792 -1.612 1.00 0.00 C ATOM 336 CD2 LEU A 23 -5.687 -4.399 0.251 1.00 0.00 C ATOM 0 H LEU A 23 -4.662 0.159 -0.901 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.895 -1.059 -2.129 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.956 -2.319 -1.396 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.165 -1.781 0.258 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.315 -3.026 0.375 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.837 -4.675 -1.379 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.891 -3.008 -2.001 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.492 -4.047 -2.362 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.304 -5.274 0.456 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.898 -4.668 -0.452 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.240 -4.044 1.180 1.00 0.00 H new ATOM 348 N ALA A 24 -7.337 0.188 0.878 1.00 0.00 N ATOM 349 CA ALA A 24 -8.342 0.553 1.866 1.00 0.00 C ATOM 350 C ALA A 24 -9.430 1.418 1.242 1.00 0.00 C ATOM 351 O ALA A 24 -10.617 1.220 1.497 1.00 0.00 O ATOM 352 CB ALA A 24 -7.694 1.282 3.033 1.00 0.00 C ATOM 0 H ALA A 24 -6.400 0.537 1.082 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.804 -0.362 2.235 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.457 1.549 3.764 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.954 0.633 3.501 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.206 2.187 2.671 1.00 0.00 H new ATOM 358 N SER A 25 -9.015 2.377 0.421 1.00 0.00 N ATOM 359 CA SER A 25 -9.951 3.278 -0.243 1.00 0.00 C ATOM 360 C SER A 25 -10.914 2.503 -1.134 1.00 0.00 C ATOM 361 O SER A 25 -12.093 2.844 -1.232 1.00 0.00 O ATOM 362 CB SER A 25 -9.194 4.318 -1.071 1.00 0.00 C ATOM 363 OG SER A 25 -8.343 5.101 -0.252 1.00 0.00 O ATOM 0 H SER A 25 -8.035 2.551 0.199 1.00 0.00 H new ATOM 0 HA SER A 25 -10.529 3.790 0.526 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.605 3.817 -1.839 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.904 4.965 -1.586 1.00 0.00 H new ATOM 0 HG SER A 25 -7.607 4.546 0.081 1.00 0.00 H new ATOM 369 N MET A 26 -10.407 1.457 -1.780 1.00 0.00 N ATOM 370 CA MET A 26 -11.229 0.637 -2.661 1.00 0.00 C ATOM 371 C MET A 26 -12.253 -0.161 -1.861 1.00 0.00 C ATOM 372 O MET A 26 -13.392 -0.338 -2.294 1.00 0.00 O ATOM 373 CB MET A 26 -10.355 -0.312 -3.483 1.00 0.00 C ATOM 374 CG MET A 26 -9.374 0.402 -4.398 1.00 0.00 C ATOM 375 SD MET A 26 -8.605 -0.707 -5.595 1.00 0.00 S ATOM 376 CE MET A 26 -7.797 -1.879 -4.509 1.00 0.00 C ATOM 0 H MET A 26 -9.434 1.159 -1.710 1.00 0.00 H new ATOM 0 HA MET A 26 -11.761 1.304 -3.340 1.00 0.00 H new ATOM 0 HB2 MET A 26 -9.800 -0.960 -2.805 1.00 0.00 H new ATOM 0 HB3 MET A 26 -10.998 -0.955 -4.084 1.00 0.00 H new ATOM 0 HG2 MET A 26 -9.893 1.200 -4.929 1.00 0.00 H new ATOM 0 HG3 MET A 26 -8.598 0.873 -3.795 1.00 0.00 H new ATOM 0 HE1 MET A 26 -7.414 -2.714 -5.095 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.971 -1.388 -3.994 1.00 0.00 H new ATOM 0 HE3 MET A 26 -8.513 -2.249 -3.776 1.00 0.00 H new ATOM 386 N ILE A 27 -11.840 -0.642 -0.691 1.00 0.00 N ATOM 387 CA ILE A 27 -12.722 -1.419 0.172 1.00 0.00 C ATOM 388 C ILE A 27 -13.857 -0.554 0.712 1.00 0.00 C ATOM 389 O ILE A 27 -15.009 -0.986 0.763 1.00 0.00 O ATOM 390 CB ILE A 27 -11.952 -2.041 1.356 1.00 0.00 C ATOM 391 CG1 ILE A 27 -10.871 -2.996 0.842 1.00 0.00 C ATOM 392 CG2 ILE A 27 -12.910 -2.768 2.291 1.00 0.00 C ATOM 393 CD1 ILE A 27 -9.973 -3.539 1.933 1.00 0.00 C ATOM 0 H ILE A 27 -10.900 -0.507 -0.320 1.00 0.00 H new ATOM 0 HA ILE A 27 -13.137 -2.222 -0.438 1.00 0.00 H new ATOM 0 HB ILE A 27 -11.468 -1.241 1.917 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -11.349 -3.830 0.328 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.259 -2.476 0.105 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -12.351 -3.201 3.120 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -13.646 -2.063 2.678 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -13.420 -3.561 1.744 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -9.232 -4.208 1.495 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.466 -2.713 2.432 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.573 -4.088 2.659 1.00 0.00 H new ATOM 405 N VAL A 28 -13.523 0.669 1.116 1.00 0.00 N ATOM 406 CA VAL A 28 -14.514 1.595 1.650 1.00 0.00 C ATOM 407 C VAL A 28 -15.510 2.010 0.572 1.00 0.00 C ATOM 408 O VAL A 28 -16.712 2.081 0.821 1.00 0.00 O ATOM 409 CB VAL A 28 -13.848 2.853 2.241 1.00 0.00 C ATOM 410 CG1 VAL A 28 -14.895 3.826 2.763 1.00 0.00 C ATOM 411 CG2 VAL A 28 -12.876 2.469 3.346 1.00 0.00 C ATOM 0 H VAL A 28 -12.574 1.040 1.083 1.00 0.00 H new ATOM 0 HA VAL A 28 -15.044 1.072 2.446 1.00 0.00 H new ATOM 0 HB VAL A 28 -13.291 3.350 1.447 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -14.401 4.706 3.175 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -15.551 4.127 1.946 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -15.484 3.343 3.542 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -12.414 3.368 3.753 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -13.413 1.947 4.138 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -12.103 1.816 2.940 1.00 0.00 H new ATOM 421 N ASN A 29 -15.002 2.282 -0.626 1.00 0.00 N ATOM 422 CA ASN A 29 -15.851 2.686 -1.743 1.00 0.00 C ATOM 423 C ASN A 29 -16.892 1.614 -2.051 1.00 0.00 C ATOM 424 O ASN A 29 -18.043 1.921 -2.360 1.00 0.00 O ATOM 425 CB ASN A 29 -14.999 2.959 -2.985 1.00 0.00 C ATOM 426 CG ASN A 29 -14.221 4.257 -2.880 1.00 0.00 C ATOM 427 OD1 ASN A 29 -14.656 5.205 -2.227 1.00 0.00 O ATOM 428 ND2 ASN A 29 -13.063 4.307 -3.528 1.00 0.00 N ATOM 0 H ASN A 29 -14.008 2.230 -0.849 1.00 0.00 H new ATOM 0 HA ASN A 29 -16.372 3.601 -1.460 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -14.304 2.133 -3.134 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -15.643 2.995 -3.863 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.497 5.155 -3.496 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.740 3.498 -4.058 1.00 0.00 H new ATOM 435 N TRP A 30 -16.474 0.356 -1.966 1.00 0.00 N ATOM 436 CA TRP A 30 -17.361 -0.771 -2.229 1.00 0.00 C ATOM 437 C TRP A 30 -18.414 -0.911 -1.130 1.00 0.00 C ATOM 438 O TRP A 30 -19.602 -1.067 -1.414 1.00 0.00 O ATOM 439 CB TRP A 30 -16.540 -2.059 -2.351 1.00 0.00 C ATOM 440 CG TRP A 30 -17.325 -3.311 -2.098 1.00 0.00 C ATOM 441 CD1 TRP A 30 -18.386 -3.780 -2.819 1.00 0.00 C ATOM 442 CD2 TRP A 30 -17.105 -4.256 -1.046 1.00 0.00 C ATOM 443 NE1 TRP A 30 -18.838 -4.961 -2.278 1.00 0.00 N ATOM 444 CE2 TRP A 30 -18.067 -5.273 -1.189 1.00 0.00 C ATOM 445 CE3 TRP A 30 -16.186 -4.340 0.004 1.00 0.00 C ATOM 446 CZ2 TRP A 30 -18.135 -6.360 -0.321 1.00 0.00 C ATOM 447 CZ3 TRP A 30 -16.254 -5.419 0.864 1.00 0.00 C ATOM 448 CH2 TRP A 30 -17.223 -6.417 0.697 1.00 0.00 C ATOM 0 H TRP A 30 -15.522 0.090 -1.716 1.00 0.00 H new ATOM 0 HA TRP A 30 -17.883 -0.588 -3.168 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -16.109 -2.109 -3.351 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -15.709 -2.016 -1.647 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -18.808 -3.295 -3.687 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -19.619 -5.514 -2.630 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -15.436 -3.575 0.140 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -18.881 -7.131 -0.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -15.549 -5.494 1.678 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -17.251 -7.248 1.386 1.00 0.00 H new ATOM 459 N LEU A 31 -17.970 -0.857 0.122 1.00 0.00 N ATOM 460 CA LEU A 31 -18.874 -0.984 1.260 1.00 0.00 C ATOM 461 C LEU A 31 -19.882 0.161 1.299 1.00 0.00 C ATOM 462 O LEU A 31 -21.014 -0.014 1.752 1.00 0.00 O ATOM 463 CB LEU A 31 -18.084 -1.034 2.567 1.00 0.00 C ATOM 464 CG LEU A 31 -17.481 -2.397 2.903 1.00 0.00 C ATOM 465 CD1 LEU A 31 -16.487 -2.268 4.043 1.00 0.00 C ATOM 466 CD2 LEU A 31 -18.577 -3.390 3.264 1.00 0.00 C ATOM 0 H LEU A 31 -16.990 -0.726 0.374 1.00 0.00 H new ATOM 0 HA LEU A 31 -19.426 -1.917 1.143 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -17.280 -0.300 2.517 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -18.741 -0.732 3.383 1.00 0.00 H new ATOM 0 HG LEU A 31 -16.955 -2.769 2.024 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -16.066 -3.247 4.271 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -15.687 -1.587 3.753 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -16.994 -1.877 4.925 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -18.130 -4.355 3.500 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -19.129 -3.024 4.130 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -19.258 -3.503 2.421 1.00 0.00 H new ATOM 478 N ASN A 32 -19.466 1.331 0.824 1.00 0.00 N ATOM 479 CA ASN A 32 -20.339 2.499 0.805 1.00 0.00 C ATOM 480 C ASN A 32 -21.457 2.317 -0.213 1.00 0.00 C ATOM 481 O ASN A 32 -22.437 3.062 -0.215 1.00 0.00 O ATOM 482 CB ASN A 32 -19.537 3.763 0.485 1.00 0.00 C ATOM 483 CG ASN A 32 -18.721 4.252 1.668 1.00 0.00 C ATOM 484 OD1 ASN A 32 -18.454 5.447 1.799 1.00 0.00 O ATOM 485 ND2 ASN A 32 -18.323 3.332 2.540 1.00 0.00 N ATOM 0 H ASN A 32 -18.532 1.495 0.448 1.00 0.00 H new ATOM 0 HA ASN A 32 -20.784 2.607 1.794 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -18.870 3.563 -0.354 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -20.220 4.552 0.168 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -17.775 3.606 3.355 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -18.566 2.352 2.394 1.00 0.00 H new ATOM 492 N LYS A 33 -21.301 1.322 -1.078 1.00 0.00 N ATOM 493 CA LYS A 33 -22.296 1.031 -2.100 1.00 0.00 C ATOM 494 C LYS A 33 -23.300 0.002 -1.590 1.00 0.00 C ATOM 495 O LYS A 33 -24.498 0.104 -1.855 1.00 0.00 O ATOM 496 CB LYS A 33 -21.612 0.523 -3.373 1.00 0.00 C ATOM 497 CG LYS A 33 -22.578 0.156 -4.490 1.00 0.00 C ATOM 498 CD LYS A 33 -22.899 -1.330 -4.487 1.00 0.00 C ATOM 499 CE LYS A 33 -23.874 -1.691 -5.595 1.00 0.00 C ATOM 500 NZ LYS A 33 -25.179 -0.992 -5.436 1.00 0.00 N ATOM 0 H LYS A 33 -20.491 0.702 -1.091 1.00 0.00 H new ATOM 0 HA LYS A 33 -22.834 1.950 -2.334 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -20.927 1.290 -3.736 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -21.010 -0.351 -3.126 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -23.499 0.728 -4.378 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -22.146 0.433 -5.451 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -21.979 -1.902 -4.609 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -23.323 -1.610 -3.523 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -23.439 -1.432 -6.560 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -24.037 -2.769 -5.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -25.883 -1.422 -6.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -25.501 -1.078 -4.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -25.066 0.014 -5.676 1.00 0.00 H new ATOM 514 N ARG A 34 -22.801 -0.986 -0.854 1.00 0.00 N ATOM 515 CA ARG A 34 -23.650 -2.037 -0.303 1.00 0.00 C ATOM 516 C ARG A 34 -24.149 -1.663 1.090 1.00 0.00 C ATOM 517 O ARG A 34 -24.539 -2.529 1.873 1.00 0.00 O ATOM 518 CB ARG A 34 -22.884 -3.361 -0.244 1.00 0.00 C ATOM 519 CG ARG A 34 -21.642 -3.312 0.633 1.00 0.00 C ATOM 520 CD ARG A 34 -21.039 -4.694 0.819 1.00 0.00 C ATOM 521 NE ARG A 34 -21.955 -5.601 1.506 1.00 0.00 N ATOM 522 CZ ARG A 34 -21.568 -6.713 2.125 1.00 0.00 C ATOM 523 NH1 ARG A 34 -20.286 -7.052 2.147 1.00 0.00 N ATOM 524 NH2 ARG A 34 -22.464 -7.486 2.725 1.00 0.00 N ATOM 0 H ARG A 34 -21.812 -1.081 -0.625 1.00 0.00 H new ATOM 0 HA ARG A 34 -24.513 -2.152 -0.959 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -23.550 -4.139 0.128 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -22.593 -3.647 -1.255 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -20.903 -2.649 0.183 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -21.898 -2.891 1.605 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -20.778 -5.110 -0.154 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -20.114 -4.612 1.389 1.00 0.00 H new ATOM 0 HE ARG A 34 -22.948 -5.368 1.511 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -19.594 -6.459 1.689 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -19.992 -7.905 2.622 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -23.451 -7.228 2.712 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -22.166 -8.338 3.199 1.00 0.00 H new ATOM 538 N LYS A 35 -24.136 -0.367 1.390 1.00 0.00 N ATOM 539 CA LYS A 35 -24.587 0.126 2.687 1.00 0.00 C ATOM 540 C LYS A 35 -26.017 -0.324 2.982 1.00 0.00 C ATOM 541 O LYS A 35 -26.185 -1.263 3.787 1.00 0.00 O ATOM 542 CB LYS A 35 -24.493 1.653 2.735 1.00 0.00 C ATOM 543 CG LYS A 35 -25.095 2.340 1.520 1.00 0.00 C ATOM 544 CD LYS A 35 -24.855 3.841 1.546 1.00 0.00 C ATOM 545 CE LYS A 35 -25.570 4.505 2.713 1.00 0.00 C ATOM 546 NZ LYS A 35 -25.360 5.979 2.725 1.00 0.00 N ATOM 547 OXT LYS A 35 -26.956 0.263 2.404 1.00 0.00 O ATOM 0 H LYS A 35 -23.817 0.361 0.751 1.00 0.00 H new ATOM 0 HA LYS A 35 -23.935 -0.295 3.453 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -24.998 2.011 3.632 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -23.445 1.941 2.823 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -24.663 1.918 0.612 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -26.167 2.143 1.485 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -23.785 4.037 1.616 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -25.200 4.281 0.610 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -26.637 4.291 2.655 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -25.210 4.079 3.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -25.863 6.395 3.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -24.344 6.184 2.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -25.727 6.389 1.842 1.00 0.00 H new TER 561 LYS A 35