USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 286 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 Set 1.1: A 19 ASN :FLIP amide:sc= -6.77! C(o=-16!,f=-9.1!) USER MOD Set 1.2: A 22 THR OG1 : rot -156:sc= -2.35! USER MOD Set 1.3: A 23 SER OG : rot -140:sc= 0 USER MOD Single : A 1 VAL N :NH3+ -171:sc= -0.543 (180deg=-1.08!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot -91:sc= 0.0301 USER MOD Single : A 13 HIS : no HD1:sc= -3.75! C(o=-3.8!,f=-4.1!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 88:sc= 1.09 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -9.9! C(o=-9.9!,f=-11!) USER MOD Single : A 32 LYS NZ :NH3+ -154:sc= -0.558 (180deg=-2.16!) USER MOD Single : A 33 THR OG1 : rot -147:sc= -6.06! USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -13.521 0.748 3.393 1.00 0.00 N ATOM 2 CA VAL A 1 -12.490 -0.162 2.816 1.00 0.00 C ATOM 3 C VAL A 1 -11.093 0.315 3.218 1.00 0.00 C ATOM 4 O VAL A 1 -10.203 0.412 2.395 1.00 0.00 O ATOM 5 CB VAL A 1 -12.611 -0.156 1.292 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.122 -1.492 0.731 1.00 0.00 C ATOM 7 CG2 VAL A 1 -14.076 0.053 0.902 1.00 0.00 C ATOM 0 H1 VAL A 1 -14.466 0.338 3.248 1.00 0.00 H new ATOM 0 H2 VAL A 1 -13.348 0.867 4.412 1.00 0.00 H new ATOM 0 H3 VAL A 1 -13.469 1.674 2.923 1.00 0.00 H new ATOM 0 HA VAL A 1 -12.646 -1.172 3.195 1.00 0.00 H new ATOM 0 HB VAL A 1 -12.003 0.651 0.883 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.210 -1.484 -0.355 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -11.079 -1.644 1.010 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -12.728 -2.301 1.138 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -14.166 0.058 -0.184 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -14.681 -0.755 1.313 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -14.426 1.006 1.299 1.00 0.00 H new ATOM 19 N CYS A 2 -10.886 0.613 4.471 1.00 0.00 N ATOM 20 CA CYS A 2 -9.538 1.083 4.907 1.00 0.00 C ATOM 21 C CYS A 2 -8.558 -0.100 4.941 1.00 0.00 C ATOM 22 O CYS A 2 -8.602 -0.869 5.881 1.00 0.00 O ATOM 23 CB CYS A 2 -9.662 1.638 6.327 1.00 0.00 C ATOM 24 SG CYS A 2 -9.841 3.438 6.259 1.00 0.00 S ATOM 0 H CYS A 2 -11.587 0.552 5.209 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.174 1.842 4.215 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.523 1.195 6.828 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.781 1.371 6.911 1.00 0.00 H new ATOM 29 N ARG A 3 -7.676 -0.304 3.991 1.00 0.00 N ATOM 30 CA ARG A 3 -6.764 -1.478 4.106 1.00 0.00 C ATOM 31 C ARG A 3 -5.829 -1.530 2.895 1.00 0.00 C ATOM 32 O ARG A 3 -5.696 -0.572 2.160 1.00 0.00 O ATOM 33 CB ARG A 3 -7.590 -2.765 4.163 1.00 0.00 C ATOM 34 CG ARG A 3 -8.492 -2.852 2.929 1.00 0.00 C ATOM 35 CD ARG A 3 -8.446 -4.269 2.352 1.00 0.00 C ATOM 36 NE ARG A 3 -8.409 -5.258 3.466 1.00 0.00 N ATOM 37 CZ ARG A 3 -7.636 -6.305 3.382 1.00 0.00 C ATOM 38 NH1 ARG A 3 -7.551 -6.965 2.258 1.00 0.00 N ATOM 39 NH2 ARG A 3 -6.948 -6.695 4.421 1.00 0.00 N ATOM 0 H ARG A 3 -7.552 0.277 3.162 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.172 -1.382 5.016 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.930 -3.631 4.205 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.195 -2.781 5.070 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.516 -2.592 3.197 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.166 -2.133 2.178 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.319 -4.446 1.723 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.567 -4.387 1.718 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.988 -5.116 4.294 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.089 -6.661 1.446 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.947 -7.784 2.192 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.015 -6.181 5.299 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.344 -7.514 4.354 1.00 0.00 H new ATOM 53 N ASP A 4 -5.182 -2.644 2.682 1.00 0.00 N ATOM 54 CA ASP A 4 -4.255 -2.763 1.521 1.00 0.00 C ATOM 55 C ASP A 4 -4.945 -3.527 0.389 1.00 0.00 C ATOM 56 O ASP A 4 -6.157 -3.526 0.299 1.00 0.00 O ATOM 57 CB ASP A 4 -2.985 -3.490 1.969 1.00 0.00 C ATOM 58 CG ASP A 4 -3.249 -4.995 2.049 1.00 0.00 C ATOM 59 OD1 ASP A 4 -3.659 -5.447 3.106 1.00 0.00 O ATOM 60 OD2 ASP A 4 -3.038 -5.672 1.056 1.00 0.00 O ATOM 0 H ASP A 4 -5.256 -3.479 3.264 1.00 0.00 H new ATOM 0 HA ASP A 4 -3.986 -1.773 1.154 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.175 -3.291 1.268 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.665 -3.116 2.941 1.00 0.00 H new ATOM 65 N TRP A 5 -4.218 -4.179 -0.479 1.00 0.00 N ATOM 66 CA TRP A 5 -4.927 -4.908 -1.565 1.00 0.00 C ATOM 67 C TRP A 5 -4.058 -6.082 -2.016 1.00 0.00 C ATOM 68 O TRP A 5 -4.570 -7.135 -2.341 1.00 0.00 O ATOM 69 CB TRP A 5 -5.201 -3.910 -2.691 1.00 0.00 C ATOM 70 CG TRP A 5 -6.601 -3.431 -2.479 1.00 0.00 C ATOM 71 CD1 TRP A 5 -6.992 -2.145 -2.326 1.00 0.00 C ATOM 72 CD2 TRP A 5 -7.813 -4.235 -2.388 1.00 0.00 C ATOM 73 NE1 TRP A 5 -8.362 -2.107 -2.150 1.00 0.00 N ATOM 74 CE2 TRP A 5 -8.916 -3.370 -2.180 1.00 0.00 C ATOM 75 CE3 TRP A 5 -8.059 -5.616 -2.465 1.00 0.00 C ATOM 76 CZ2 TRP A 5 -10.218 -3.864 -2.054 1.00 0.00 C ATOM 77 CZ3 TRP A 5 -9.362 -6.115 -2.339 1.00 0.00 C ATOM 78 CH2 TRP A 5 -10.439 -5.243 -2.134 1.00 0.00 C ATOM 0 H TRP A 5 -3.200 -4.238 -0.485 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.880 -5.320 -1.233 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.495 -3.080 -2.659 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.093 -4.383 -3.667 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -6.338 -1.286 -2.339 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -8.898 -1.250 -2.014 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -7.237 -6.299 -2.623 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -11.045 -3.187 -1.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -9.537 -7.179 -2.400 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -11.441 -5.636 -2.038 1.00 0.00 H new ATOM 89 N PHE A 6 -2.757 -5.943 -2.040 1.00 0.00 N ATOM 90 CA PHE A 6 -1.922 -7.090 -2.468 1.00 0.00 C ATOM 91 C PHE A 6 -1.749 -7.871 -1.170 1.00 0.00 C ATOM 92 O PHE A 6 -2.622 -7.873 -0.325 1.00 0.00 O ATOM 93 CB PHE A 6 -0.527 -6.569 -2.785 1.00 0.00 C ATOM 94 CG PHE A 6 -0.599 -5.512 -3.841 1.00 0.00 C ATOM 95 CD1 PHE A 6 -1.438 -5.696 -4.937 1.00 0.00 C ATOM 96 CD2 PHE A 6 0.177 -4.363 -3.711 1.00 0.00 C ATOM 97 CE1 PHE A 6 -1.502 -4.713 -5.918 1.00 0.00 C ATOM 98 CE2 PHE A 6 0.118 -3.381 -4.688 1.00 0.00 C ATOM 99 CZ PHE A 6 -0.722 -3.559 -5.790 1.00 0.00 C ATOM 0 H PHE A 6 -2.249 -5.096 -1.785 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.344 -7.637 -3.311 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.069 -6.162 -1.883 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.107 -7.389 -3.123 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.033 -6.593 -5.024 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.821 -4.237 -2.854 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.150 -4.840 -6.773 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.716 -2.486 -4.598 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.770 -2.796 -6.553 1.00 0.00 H new ATOM 109 N LYS A 7 -0.639 -8.525 -0.981 1.00 0.00 N ATOM 110 CA LYS A 7 -0.489 -9.262 0.296 1.00 0.00 C ATOM 111 C LYS A 7 -0.207 -8.124 1.277 1.00 0.00 C ATOM 112 O LYS A 7 0.320 -7.104 0.881 1.00 0.00 O ATOM 113 CB LYS A 7 0.717 -10.205 0.225 1.00 0.00 C ATOM 114 CG LYS A 7 0.360 -11.435 -0.611 1.00 0.00 C ATOM 115 CD LYS A 7 -0.575 -12.343 0.191 1.00 0.00 C ATOM 116 CE LYS A 7 -0.475 -13.775 -0.340 1.00 0.00 C ATOM 117 NZ LYS A 7 -1.448 -13.959 -1.454 1.00 0.00 N ATOM 0 H LYS A 7 0.145 -8.580 -1.632 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.348 -9.880 0.559 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.570 -9.688 -0.216 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.013 -10.509 1.229 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.121 -11.129 -1.540 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.265 -11.977 -0.884 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.308 -12.316 1.247 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.602 -11.986 0.113 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.538 -13.975 -0.690 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.682 -14.486 0.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.381 -14.932 -1.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.412 -13.785 -1.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.230 -13.289 -2.219 1.00 0.00 H new ATOM 131 N GLU A 8 -0.527 -8.237 2.533 1.00 0.00 N ATOM 132 CA GLU A 8 -0.229 -7.093 3.443 1.00 0.00 C ATOM 133 C GLU A 8 1.249 -6.717 3.326 1.00 0.00 C ATOM 134 O GLU A 8 1.648 -5.635 3.708 1.00 0.00 O ATOM 135 CB GLU A 8 -0.566 -7.498 4.879 1.00 0.00 C ATOM 136 CG GLU A 8 -1.889 -8.266 4.899 1.00 0.00 C ATOM 137 CD GLU A 8 -1.614 -9.765 5.031 1.00 0.00 C ATOM 138 OE1 GLU A 8 -0.551 -10.113 5.519 1.00 0.00 O ATOM 139 OE2 GLU A 8 -2.471 -10.541 4.642 1.00 0.00 O ATOM 0 H GLU A 8 -0.971 -9.048 2.964 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.831 -6.228 3.165 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.232 -8.117 5.290 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.639 -6.612 5.510 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.506 -7.925 5.731 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.449 -8.068 3.985 1.00 0.00 H new ATOM 146 N THR A 9 2.071 -7.586 2.805 1.00 0.00 N ATOM 147 CA THR A 9 3.511 -7.243 2.682 1.00 0.00 C ATOM 148 C THR A 9 3.811 -6.640 1.309 1.00 0.00 C ATOM 149 O THR A 9 4.727 -5.856 1.163 1.00 0.00 O ATOM 150 CB THR A 9 4.297 -8.507 3.006 1.00 0.00 C ATOM 151 OG1 THR A 9 3.733 -9.604 2.299 1.00 0.00 O ATOM 152 CG2 THR A 9 4.163 -8.683 4.519 1.00 0.00 C ATOM 0 H THR A 9 1.809 -8.510 2.463 1.00 0.00 H new ATOM 0 HA THR A 9 3.811 -6.466 3.385 1.00 0.00 H new ATOM 0 HB THR A 9 5.345 -8.447 2.713 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.051 -10.036 2.855 1.00 0.00 H new ATOM 0 HG21 THR A 9 4.705 -9.576 4.831 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.579 -7.812 5.025 1.00 0.00 H new ATOM 0 HG23 THR A 9 3.110 -8.787 4.781 1.00 0.00 H new ATOM 160 N ALA A 10 3.050 -6.980 0.305 1.00 0.00 N ATOM 161 CA ALA A 10 3.319 -6.388 -1.037 1.00 0.00 C ATOM 162 C ALA A 10 3.299 -4.895 -0.744 1.00 0.00 C ATOM 163 O ALA A 10 4.045 -4.106 -1.290 1.00 0.00 O ATOM 164 CB ALA A 10 2.171 -6.672 -2.011 1.00 0.00 C ATOM 0 H ALA A 10 2.266 -7.631 0.352 1.00 0.00 H new ATOM 0 HA ALA A 10 4.236 -6.776 -1.481 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.398 -6.227 -2.980 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.049 -7.749 -2.126 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.248 -6.242 -1.621 1.00 0.00 H new ATOM 170 N CYS A 11 2.419 -4.532 0.145 1.00 0.00 N ATOM 171 CA CYS A 11 2.303 -3.106 0.521 1.00 0.00 C ATOM 172 C CYS A 11 3.530 -2.761 1.360 1.00 0.00 C ATOM 173 O CYS A 11 4.056 -1.675 1.231 1.00 0.00 O ATOM 174 CB CYS A 11 0.933 -2.931 1.175 1.00 0.00 C ATOM 175 SG CYS A 11 -0.221 -2.816 -0.216 1.00 0.00 S ATOM 0 H CYS A 11 1.778 -5.164 0.625 1.00 0.00 H new ATOM 0 HA CYS A 11 2.319 -2.395 -0.305 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.692 -3.774 1.823 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.900 -2.034 1.794 1.00 0.00 H new ATOM 180 N ARG A 12 3.993 -3.655 2.194 1.00 0.00 N ATOM 181 CA ARG A 12 5.198 -3.330 3.005 1.00 0.00 C ATOM 182 C ARG A 12 6.221 -2.812 1.997 1.00 0.00 C ATOM 183 O ARG A 12 7.087 -2.025 2.315 1.00 0.00 O ATOM 184 CB ARG A 12 5.811 -4.576 3.639 1.00 0.00 C ATOM 185 CG ARG A 12 7.322 -4.352 3.620 1.00 0.00 C ATOM 186 CD ARG A 12 8.006 -5.293 4.613 1.00 0.00 C ATOM 187 NE ARG A 12 9.180 -5.937 3.961 1.00 0.00 N ATOM 188 CZ ARG A 12 10.388 -5.552 4.268 1.00 0.00 C ATOM 189 NH1 ARG A 12 10.888 -4.474 3.726 1.00 0.00 N ATOM 190 NH2 ARG A 12 11.097 -6.243 5.117 1.00 0.00 N ATOM 0 H ARG A 12 3.595 -4.582 2.346 1.00 0.00 H new ATOM 0 HA ARG A 12 4.935 -2.631 3.799 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.449 -4.715 4.658 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.541 -5.472 3.080 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.710 -4.525 2.616 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.547 -3.316 3.875 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.326 -4.738 5.495 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.303 -6.054 4.953 1.00 0.00 H new ATOM 0 HE ARG A 12 9.040 -6.679 3.275 1.00 0.00 H new ATOM 0 HH11 ARG A 12 10.334 -3.933 3.062 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.833 -4.173 3.966 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.707 -7.085 5.541 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.042 -5.942 5.357 1.00 0.00 H new ATOM 204 N HIS A 13 6.112 -3.255 0.773 1.00 0.00 N ATOM 205 CA HIS A 13 7.066 -2.793 -0.268 1.00 0.00 C ATOM 206 C HIS A 13 6.677 -1.351 -0.594 1.00 0.00 C ATOM 207 O HIS A 13 7.486 -0.455 -0.512 1.00 0.00 O ATOM 208 CB HIS A 13 6.935 -3.659 -1.522 1.00 0.00 C ATOM 209 CG HIS A 13 7.980 -3.251 -2.524 1.00 0.00 C ATOM 210 ND1 HIS A 13 7.665 -2.934 -3.835 1.00 0.00 N ATOM 211 CD2 HIS A 13 9.343 -3.103 -2.420 1.00 0.00 C ATOM 212 CE1 HIS A 13 8.810 -2.614 -4.463 1.00 0.00 C ATOM 213 NE2 HIS A 13 9.864 -2.700 -3.648 1.00 0.00 N ATOM 0 H HIS A 13 5.404 -3.916 0.453 1.00 0.00 H new ATOM 0 HA HIS A 13 8.096 -2.862 0.081 1.00 0.00 H new ATOM 0 HB2 HIS A 13 7.054 -4.711 -1.264 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.940 -3.547 -1.952 1.00 0.00 H new ATOM 0 HD2 HIS A 13 9.921 -3.273 -1.524 1.00 0.00 H new ATOM 0 HE1 HIS A 13 8.870 -2.323 -5.501 1.00 0.00 H new ATOM 0 HE2 HIS A 13 10.840 -2.511 -3.875 1.00 0.00 H new ATOM 221 N ALA A 14 5.448 -1.105 -0.962 1.00 0.00 N ATOM 222 CA ALA A 14 5.065 0.305 -1.280 1.00 0.00 C ATOM 223 C ALA A 14 5.538 1.267 -0.188 1.00 0.00 C ATOM 224 O ALA A 14 6.312 2.165 -0.449 1.00 0.00 O ATOM 225 CB ALA A 14 3.552 0.451 -1.429 1.00 0.00 C ATOM 0 H ALA A 14 4.707 -1.799 -1.055 1.00 0.00 H new ATOM 0 HA ALA A 14 5.550 0.554 -2.224 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.308 1.488 -1.660 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.202 -0.193 -2.236 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.065 0.162 -0.498 1.00 0.00 H new ATOM 231 N LYS A 15 5.095 1.106 1.027 1.00 0.00 N ATOM 232 CA LYS A 15 5.549 2.035 2.099 1.00 0.00 C ATOM 233 C LYS A 15 7.081 1.936 2.193 1.00 0.00 C ATOM 234 O LYS A 15 7.738 2.918 2.476 1.00 0.00 O ATOM 235 CB LYS A 15 4.905 1.602 3.420 1.00 0.00 C ATOM 236 CG LYS A 15 5.938 1.623 4.547 1.00 0.00 C ATOM 237 CD LYS A 15 5.279 1.158 5.847 1.00 0.00 C ATOM 238 CE LYS A 15 6.157 1.550 7.037 1.00 0.00 C ATOM 239 NZ LYS A 15 5.705 2.863 7.576 1.00 0.00 N ATOM 0 H LYS A 15 4.444 0.378 1.323 1.00 0.00 H new ATOM 0 HA LYS A 15 5.262 3.064 1.883 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.077 2.268 3.664 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.489 0.600 3.318 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.777 0.973 4.299 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.339 2.629 4.669 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.291 1.608 5.947 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.136 0.078 5.828 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.098 0.787 7.813 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.201 1.611 6.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.301 3.130 8.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.783 3.588 6.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.715 2.789 7.885 1.00 0.00 H new ATOM 253 N SER A 16 7.681 0.785 1.969 1.00 0.00 N ATOM 254 CA SER A 16 9.168 0.659 2.058 1.00 0.00 C ATOM 255 C SER A 16 9.870 0.773 0.699 1.00 0.00 C ATOM 256 O SER A 16 11.034 0.442 0.587 1.00 0.00 O ATOM 257 CB SER A 16 9.471 -0.751 2.549 1.00 0.00 C ATOM 258 OG SER A 16 8.859 -0.952 3.816 1.00 0.00 O ATOM 0 H SER A 16 7.194 -0.078 1.726 1.00 0.00 H new ATOM 0 HA SER A 16 9.521 1.459 2.708 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.100 -1.485 1.833 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.548 -0.897 2.626 1.00 0.00 H new ATOM 0 HG SER A 16 7.944 -1.279 3.689 1.00 0.00 H new ATOM 264 N LEU A 17 9.217 1.217 -0.336 1.00 0.00 N ATOM 265 CA LEU A 17 9.912 1.315 -1.649 1.00 0.00 C ATOM 266 C LEU A 17 10.032 2.762 -2.128 1.00 0.00 C ATOM 267 O LEU A 17 11.040 3.151 -2.683 1.00 0.00 O ATOM 268 CB LEU A 17 9.178 0.403 -2.637 1.00 0.00 C ATOM 269 CG LEU A 17 7.963 1.091 -3.246 1.00 0.00 C ATOM 270 CD1 LEU A 17 8.446 2.048 -4.333 1.00 0.00 C ATOM 271 CD2 LEU A 17 7.081 -0.014 -3.833 1.00 0.00 C ATOM 0 H LEU A 17 8.241 1.514 -0.332 1.00 0.00 H new ATOM 0 HA LEU A 17 10.944 0.976 -1.558 1.00 0.00 H new ATOM 0 HB2 LEU A 17 9.862 0.102 -3.431 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.863 -0.507 -2.126 1.00 0.00 H new ATOM 0 HG LEU A 17 7.397 1.666 -2.514 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.589 2.551 -4.782 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.114 2.790 -3.894 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.980 1.487 -5.100 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.193 0.430 -4.283 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.639 -0.560 -4.594 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.782 -0.700 -3.041 1.00 0.00 H new ATOM 283 N GLY A 18 9.030 3.568 -1.923 1.00 0.00 N ATOM 284 CA GLY A 18 9.125 4.983 -2.377 1.00 0.00 C ATOM 285 C GLY A 18 7.773 5.474 -2.892 1.00 0.00 C ATOM 286 O GLY A 18 7.615 6.637 -3.208 1.00 0.00 O ATOM 0 H GLY A 18 8.156 3.312 -1.465 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.457 5.614 -1.552 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.873 5.068 -3.165 1.00 0.00 H new ATOM 290 N ASN A 19 6.792 4.619 -2.990 1.00 0.00 N ATOM 291 CA ASN A 19 5.474 5.075 -3.490 1.00 0.00 C ATOM 292 C ASN A 19 4.637 5.645 -2.341 1.00 0.00 C ATOM 293 O ASN A 19 4.623 6.845 -2.154 1.00 0.00 O ATOM 294 CB ASN A 19 4.853 3.862 -4.183 1.00 0.00 C ATOM 295 CG ASN A 19 5.532 3.654 -5.533 1.00 0.00 C ATOM 296 OD1 ASN A 19 5.916 2.444 -5.824 1.00 0.00 O flip ATOM 297 ND2 ASN A 19 5.712 4.571 -6.310 1.00 0.00 N flip ATOM 0 H ASN A 19 6.850 3.630 -2.746 1.00 0.00 H new ATOM 0 HA ASN A 19 5.545 5.896 -4.204 1.00 0.00 H new ATOM 0 HB2 ASN A 19 4.971 2.974 -3.562 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.783 4.015 -4.320 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.405 5.513 -6.067 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.170 4.399 -7.205 1.00 0.00 H new ATOM 304 N CYS A 20 3.951 4.835 -1.576 1.00 0.00 N ATOM 305 CA CYS A 20 3.129 5.369 -0.449 1.00 0.00 C ATOM 306 C CYS A 20 2.423 6.670 -0.849 1.00 0.00 C ATOM 307 O CYS A 20 2.142 7.487 0.006 1.00 0.00 O ATOM 308 CB CYS A 20 4.075 5.658 0.719 1.00 0.00 C ATOM 309 SG CYS A 20 3.202 5.736 2.305 1.00 0.00 S ATOM 0 H CYS A 20 3.925 3.821 -1.684 1.00 0.00 H new ATOM 0 HA CYS A 20 2.368 4.638 -0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.840 4.883 0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.589 6.603 0.543 1.00 0.00 H new ATOM 314 N ARG A 21 2.147 6.854 -2.117 1.00 0.00 N ATOM 315 CA ARG A 21 1.464 8.086 -2.620 1.00 0.00 C ATOM 316 C ARG A 21 1.836 8.384 -4.077 1.00 0.00 C ATOM 317 O ARG A 21 1.111 9.083 -4.758 1.00 0.00 O ATOM 318 CB ARG A 21 1.900 9.291 -1.791 1.00 0.00 C ATOM 319 CG ARG A 21 0.799 9.651 -0.793 1.00 0.00 C ATOM 320 CD ARG A 21 1.421 10.260 0.466 1.00 0.00 C ATOM 321 NE ARG A 21 0.774 11.569 0.758 1.00 0.00 N ATOM 322 CZ ARG A 21 1.371 12.682 0.425 1.00 0.00 C ATOM 323 NH1 ARG A 21 1.601 12.948 -0.832 1.00 0.00 N ATOM 324 NH2 ARG A 21 1.738 13.527 1.349 1.00 0.00 N ATOM 0 H ARG A 21 2.375 6.179 -2.847 1.00 0.00 H new ATOM 0 HA ARG A 21 0.391 7.911 -2.543 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.826 9.065 -1.261 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.105 10.140 -2.444 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.103 10.358 -1.244 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.226 8.761 -0.533 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.294 9.583 1.311 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.493 10.396 0.325 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.136 11.597 1.218 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.315 12.287 -1.554 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.067 13.817 -1.092 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.559 13.318 2.331 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.204 14.396 1.089 1.00 0.00 H new ATOM 338 N THR A 22 2.933 7.888 -4.588 1.00 0.00 N ATOM 339 CA THR A 22 3.278 8.189 -6.004 1.00 0.00 C ATOM 340 C THR A 22 2.648 7.112 -6.883 1.00 0.00 C ATOM 341 O THR A 22 2.413 7.308 -8.059 1.00 0.00 O ATOM 342 CB THR A 22 4.798 8.178 -6.180 1.00 0.00 C ATOM 343 OG1 THR A 22 5.274 6.847 -6.038 1.00 0.00 O ATOM 344 CG2 THR A 22 5.450 9.076 -5.128 1.00 0.00 C ATOM 0 H THR A 22 3.597 7.294 -4.090 1.00 0.00 H new ATOM 0 HA THR A 22 2.903 9.173 -6.284 1.00 0.00 H new ATOM 0 HB THR A 22 5.053 8.554 -7.171 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.216 6.863 -5.770 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.532 9.064 -5.259 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.082 10.096 -5.242 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.201 8.710 -4.132 1.00 0.00 H new ATOM 352 N SER A 23 2.374 5.972 -6.312 1.00 0.00 N ATOM 353 CA SER A 23 1.759 4.883 -7.112 1.00 0.00 C ATOM 354 C SER A 23 0.337 4.729 -6.573 1.00 0.00 C ATOM 355 O SER A 23 0.142 4.281 -5.464 1.00 0.00 O ATOM 356 CB SER A 23 2.607 3.634 -6.881 1.00 0.00 C ATOM 357 OG SER A 23 3.367 3.360 -8.050 1.00 0.00 O ATOM 0 H SER A 23 2.549 5.751 -5.332 1.00 0.00 H new ATOM 0 HA SER A 23 1.719 5.073 -8.184 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.270 3.783 -6.029 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.967 2.785 -6.642 1.00 0.00 H new ATOM 0 HG SER A 23 3.386 2.393 -8.209 1.00 0.00 H new ATOM 363 N GLN A 24 -0.657 5.099 -7.332 1.00 0.00 N ATOM 364 CA GLN A 24 -2.057 4.972 -6.835 1.00 0.00 C ATOM 365 C GLN A 24 -2.280 3.629 -6.138 1.00 0.00 C ATOM 366 O GLN A 24 -3.096 3.529 -5.245 1.00 0.00 O ATOM 367 CB GLN A 24 -3.054 5.141 -7.983 1.00 0.00 C ATOM 368 CG GLN A 24 -2.578 6.255 -8.919 1.00 0.00 C ATOM 369 CD GLN A 24 -3.740 6.706 -9.807 1.00 0.00 C ATOM 370 OE1 GLN A 24 -4.491 5.892 -10.305 1.00 0.00 O ATOM 371 NE2 GLN A 24 -3.920 7.980 -10.027 1.00 0.00 N ATOM 0 H GLN A 24 -0.562 5.483 -8.272 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.221 5.765 -6.105 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.151 4.206 -8.534 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.041 5.381 -7.588 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.202 7.097 -8.338 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.752 5.899 -9.535 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.289 8.664 -9.609 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.691 8.292 -10.617 1.00 0.00 H new ATOM 380 N LYS A 25 -1.582 2.594 -6.514 1.00 0.00 N ATOM 381 CA LYS A 25 -1.790 1.290 -5.840 1.00 0.00 C ATOM 382 C LYS A 25 -0.873 1.242 -4.620 1.00 0.00 C ATOM 383 O LYS A 25 -1.260 0.972 -3.501 1.00 0.00 O ATOM 384 CB LYS A 25 -1.407 0.172 -6.806 1.00 0.00 C ATOM 385 CG LYS A 25 -2.349 -0.988 -6.512 1.00 0.00 C ATOM 386 CD LYS A 25 -2.532 -1.863 -7.754 1.00 0.00 C ATOM 387 CE LYS A 25 -3.285 -1.081 -8.830 1.00 0.00 C ATOM 388 NZ LYS A 25 -3.669 -2.003 -9.935 1.00 0.00 N ATOM 0 H LYS A 25 -0.881 2.598 -7.255 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.830 1.169 -5.537 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.506 0.501 -7.840 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.368 -0.125 -6.664 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.951 -1.588 -5.694 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.316 -0.604 -6.185 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.561 -2.179 -8.134 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.083 -2.767 -7.495 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.174 -0.618 -8.403 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.659 -0.276 -9.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.181 -1.472 -10.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.813 -2.425 -10.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.281 -2.756 -9.562 1.00 0.00 H new ATOM 402 N TYR A 26 0.382 1.511 -4.822 1.00 0.00 N ATOM 403 CA TYR A 26 1.309 1.477 -3.665 1.00 0.00 C ATOM 404 C TYR A 26 0.934 2.506 -2.596 1.00 0.00 C ATOM 405 O TYR A 26 1.503 2.538 -1.524 1.00 0.00 O ATOM 406 CB TYR A 26 2.719 1.658 -4.199 1.00 0.00 C ATOM 407 CG TYR A 26 3.097 0.387 -4.919 1.00 0.00 C ATOM 408 CD1 TYR A 26 2.724 -0.871 -4.426 1.00 0.00 C ATOM 409 CD2 TYR A 26 3.840 0.459 -6.101 1.00 0.00 C ATOM 410 CE1 TYR A 26 3.090 -2.026 -5.102 1.00 0.00 C ATOM 411 CE2 TYR A 26 4.206 -0.704 -6.780 1.00 0.00 C ATOM 412 CZ TYR A 26 3.834 -1.960 -6.285 1.00 0.00 C ATOM 413 OH TYR A 26 4.195 -3.113 -6.951 1.00 0.00 O ATOM 0 H TYR A 26 0.800 1.749 -5.721 1.00 0.00 H new ATOM 0 HA TYR A 26 1.240 0.517 -3.154 1.00 0.00 H new ATOM 0 HB2 TYR A 26 2.766 2.511 -4.876 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.415 1.859 -3.384 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.148 -0.942 -3.515 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.133 1.422 -6.492 1.00 0.00 H new ATOM 0 HE1 TYR A 26 2.797 -2.989 -4.710 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.779 -0.635 -7.693 1.00 0.00 H new ATOM 0 HH TYR A 26 4.707 -2.881 -7.753 1.00 0.00 H new ATOM 423 N ARG A 27 -0.021 3.355 -2.853 1.00 0.00 N ATOM 424 CA ARG A 27 -0.417 4.359 -1.837 1.00 0.00 C ATOM 425 C ARG A 27 -1.830 3.957 -1.407 1.00 0.00 C ATOM 426 O ARG A 27 -2.133 3.828 -0.236 1.00 0.00 O ATOM 427 CB ARG A 27 -0.380 5.766 -2.438 1.00 0.00 C ATOM 428 CG ARG A 27 -1.713 6.116 -3.095 1.00 0.00 C ATOM 429 CD ARG A 27 -1.684 7.576 -3.547 1.00 0.00 C ATOM 430 NE ARG A 27 -1.738 8.487 -2.368 1.00 0.00 N ATOM 431 CZ ARG A 27 -2.694 8.368 -1.490 1.00 0.00 C ATOM 432 NH1 ARG A 27 -3.762 7.685 -1.791 1.00 0.00 N ATOM 433 NH2 ARG A 27 -2.581 8.928 -0.316 1.00 0.00 N ATOM 0 H ARG A 27 -0.544 3.394 -3.728 1.00 0.00 H new ATOM 0 HA ARG A 27 0.260 4.381 -0.983 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.153 6.493 -1.658 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.420 5.829 -3.175 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.894 5.462 -3.948 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.531 5.957 -2.392 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.777 7.767 -4.121 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.528 7.776 -4.208 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.024 9.206 -2.248 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.846 7.248 -2.709 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.514 7.588 -1.109 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.743 9.461 -0.084 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.331 8.833 0.369 1.00 0.00 H new ATOM 447 N ALA A 28 -2.704 3.748 -2.357 1.00 0.00 N ATOM 448 CA ALA A 28 -4.104 3.346 -2.047 1.00 0.00 C ATOM 449 C ALA A 28 -4.088 1.849 -1.728 1.00 0.00 C ATOM 450 O ALA A 28 -4.487 1.436 -0.659 1.00 0.00 O ATOM 451 CB ALA A 28 -4.995 3.606 -3.263 1.00 0.00 C ATOM 0 H ALA A 28 -2.500 3.841 -3.352 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.494 3.917 -1.204 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -6.019 3.311 -3.034 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.970 4.667 -3.512 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.632 3.026 -4.111 1.00 0.00 H new ATOM 457 N ASN A 29 -3.633 1.028 -2.639 1.00 0.00 N ATOM 458 CA ASN A 29 -3.604 -0.435 -2.355 1.00 0.00 C ATOM 459 C ASN A 29 -2.743 -0.698 -1.121 1.00 0.00 C ATOM 460 O ASN A 29 -2.787 -1.766 -0.541 1.00 0.00 O ATOM 461 CB ASN A 29 -3.087 -1.243 -3.551 1.00 0.00 C ATOM 462 CG ASN A 29 -4.273 -1.653 -4.426 1.00 0.00 C ATOM 463 OD1 ASN A 29 -4.299 -2.743 -4.963 1.00 0.00 O ATOM 464 ND2 ASN A 29 -5.264 -0.820 -4.594 1.00 0.00 N ATOM 0 H ASN A 29 -3.284 1.304 -3.557 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.626 -0.762 -2.166 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.380 -0.648 -4.130 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.551 -2.127 -3.205 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.059 -1.084 -5.176 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.243 0.095 -4.144 1.00 0.00 H new ATOM 471 N CYS A 30 -1.961 0.263 -0.710 1.00 0.00 N ATOM 472 CA CYS A 30 -1.104 0.064 0.489 1.00 0.00 C ATOM 473 C CYS A 30 -1.431 1.151 1.508 1.00 0.00 C ATOM 474 O CYS A 30 -0.580 1.699 2.181 1.00 0.00 O ATOM 475 CB CYS A 30 0.348 0.092 0.026 1.00 0.00 C ATOM 476 SG CYS A 30 0.442 -1.198 -1.235 1.00 0.00 S ATOM 0 H CYS A 30 -1.880 1.177 -1.154 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.283 -0.893 0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.616 1.067 -0.382 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.032 -0.108 0.851 1.00 0.00 H new ATOM 481 N ALA A 31 -2.699 1.442 1.598 1.00 0.00 N ATOM 482 CA ALA A 31 -3.180 2.477 2.548 1.00 0.00 C ATOM 483 C ALA A 31 -2.937 1.940 3.963 1.00 0.00 C ATOM 484 O ALA A 31 -2.858 2.675 4.927 1.00 0.00 O ATOM 485 CB ALA A 31 -4.673 2.714 2.311 1.00 0.00 C ATOM 0 H ALA A 31 -3.431 0.998 1.044 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.657 3.423 2.412 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.036 3.473 3.004 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.829 3.054 1.287 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.219 1.785 2.472 1.00 0.00 H new ATOM 491 N LYS A 32 -2.812 0.645 4.088 1.00 0.00 N ATOM 492 CA LYS A 32 -2.566 -0.002 5.407 1.00 0.00 C ATOM 493 C LYS A 32 -1.050 -0.011 5.634 1.00 0.00 C ATOM 494 O LYS A 32 -0.566 -0.146 6.739 1.00 0.00 O ATOM 495 CB LYS A 32 -3.077 -1.441 5.324 1.00 0.00 C ATOM 496 CG LYS A 32 -2.218 -2.395 6.161 1.00 0.00 C ATOM 497 CD LYS A 32 -0.958 -2.808 5.393 1.00 0.00 C ATOM 498 CE LYS A 32 -0.639 -4.288 5.636 1.00 0.00 C ATOM 499 NZ LYS A 32 -0.980 -4.639 7.044 1.00 0.00 N ATOM 0 H LYS A 32 -2.872 -0.008 3.307 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.068 0.524 6.219 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.110 -1.481 5.671 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.077 -1.768 4.284 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.937 -1.912 7.097 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.798 -3.281 6.421 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.101 -2.631 4.327 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.115 -2.192 5.708 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.206 -4.913 4.946 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.417 -4.481 5.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.397 -5.443 7.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.796 -3.821 7.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.986 -4.898 7.104 1.00 0.00 H new ATOM 513 N THR A 33 -0.308 0.137 4.567 1.00 0.00 N ATOM 514 CA THR A 33 1.178 0.156 4.591 1.00 0.00 C ATOM 515 C THR A 33 1.590 1.447 3.897 1.00 0.00 C ATOM 516 O THR A 33 2.311 1.501 2.921 1.00 0.00 O ATOM 517 CB THR A 33 1.747 -0.955 3.731 1.00 0.00 C ATOM 518 OG1 THR A 33 0.985 -2.146 3.852 1.00 0.00 O ATOM 519 CG2 THR A 33 3.199 -1.164 4.136 1.00 0.00 C ATOM 0 H THR A 33 -0.700 0.251 3.632 1.00 0.00 H new ATOM 0 HA THR A 33 1.528 0.055 5.618 1.00 0.00 H new ATOM 0 HB THR A 33 1.699 -0.676 2.678 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.576 -2.923 3.763 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.634 -1.960 3.532 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.757 -0.241 3.978 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.247 -1.441 5.189 1.00 0.00 H new ATOM 527 N CYS A 34 1.067 2.466 4.483 1.00 0.00 N ATOM 528 CA CYS A 34 1.292 3.863 4.021 1.00 0.00 C ATOM 529 C CYS A 34 0.490 4.850 4.877 1.00 0.00 C ATOM 530 O CYS A 34 0.908 5.971 5.087 1.00 0.00 O ATOM 531 CB CYS A 34 0.797 3.943 2.582 1.00 0.00 C ATOM 532 SG CYS A 34 1.237 5.550 1.877 1.00 0.00 S ATOM 0 H CYS A 34 0.463 2.394 5.302 1.00 0.00 H new ATOM 0 HA CYS A 34 2.348 4.119 4.101 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.239 3.142 1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.284 3.804 2.550 1.00 0.00 H new ATOM 537 N GLU A 35 -0.650 4.433 5.361 1.00 0.00 N ATOM 538 CA GLU A 35 -1.523 5.295 6.203 1.00 0.00 C ATOM 539 C GLU A 35 -2.285 6.268 5.310 1.00 0.00 C ATOM 540 O GLU A 35 -2.288 7.472 5.468 1.00 0.00 O ATOM 541 CB GLU A 35 -0.732 6.013 7.297 1.00 0.00 C ATOM 542 CG GLU A 35 -1.060 5.283 8.598 1.00 0.00 C ATOM 543 CD GLU A 35 0.084 5.455 9.598 1.00 0.00 C ATOM 544 OE1 GLU A 35 1.149 5.883 9.182 1.00 0.00 O ATOM 545 OE2 GLU A 35 -0.122 5.156 10.763 1.00 0.00 O ATOM 0 H GLU A 35 -1.022 3.497 5.200 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.244 4.664 6.723 1.00 0.00 H new ATOM 0 HB2 GLU A 35 0.338 5.981 7.090 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.014 7.064 7.357 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -1.985 5.674 9.021 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.224 4.224 8.399 1.00 0.00 H new ATOM 552 N LEU A 36 -2.935 5.660 4.360 1.00 0.00 N ATOM 553 CA LEU A 36 -3.764 6.360 3.345 1.00 0.00 C ATOM 554 C LEU A 36 -5.205 5.872 3.506 1.00 0.00 C ATOM 555 O LEU A 36 -6.116 6.416 2.913 1.00 0.00 O ATOM 556 CB LEU A 36 -3.250 5.986 1.956 1.00 0.00 C ATOM 557 CG LEU A 36 -1.741 6.214 1.885 1.00 0.00 C ATOM 558 CD1 LEU A 36 -1.290 6.162 0.426 1.00 0.00 C ATOM 559 CD2 LEU A 36 -1.400 7.585 2.473 1.00 0.00 C ATOM 0 H LEU A 36 -2.922 4.647 4.242 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.714 7.442 3.471 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.480 4.942 1.742 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.754 6.586 1.198 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.230 5.438 2.455 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.214 6.324 0.372 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.531 5.186 0.005 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.803 6.939 -0.141 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.323 7.745 2.421 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.910 8.362 1.904 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.723 7.625 3.513 1.00 0.00 H new ATOM 571 N CYS A 37 -5.426 4.853 4.299 1.00 0.00 N ATOM 572 CA CYS A 37 -6.817 4.352 4.479 1.00 0.00 C ATOM 573 C CYS A 37 -7.767 5.536 4.679 1.00 0.00 C ATOM 574 O CYS A 37 -7.354 6.501 5.300 1.00 0.00 O ATOM 575 CB CYS A 37 -6.872 3.444 5.708 1.00 0.00 C ATOM 576 SG CYS A 37 -8.053 4.126 6.899 1.00 0.00 S ATOM 577 OXT CYS A 37 -8.889 5.458 4.207 1.00 0.00 O ATOM 0 H CYS A 37 -4.709 4.352 4.824 1.00 0.00 H new ATOM 0 HA CYS A 37 -7.119 3.791 3.594 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.170 2.437 5.418 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.884 3.365 6.162 1.00 0.00 H new TER 582 CYS A 37