USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 238 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 30 ASN : amide:sc= -0.475 K(o=-2.2,f=-1.5) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -113:sc= -1.68 (180deg=-2.76!) USER MOD Set 2.1: A 11 ASN : amide:sc= -1.74 K(o=-3.4,f=0.3) USER MOD Set 2.2: A 12 GLN : amide:sc= -1.65 K(o=-3.4,f=0.3) USER MOD Single : A 6 SER OG : rot 52:sc= 0.581 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot -79:sc= -0.0783 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= -0.0662 (180deg=-0.492) USER MOD Single : A 21 HIS : no HD1:sc= -1.34 K(o=-1.3,f=0) USER MOD Single : A 22 ASN : amide:sc= -2.98! K(o=-3!,f=-0.66) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0553 USER MOD Single : A 24 ASN : amide:sc= -1.27 K(o=-1.3,f=0.11) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 177:sc= -0.679 (180deg=-0.686) USER MOD Single : A 31 LYS NZ :NH3+ -162:sc= -0.0277 (180deg=-0.411) USER MOD ----------------------------------------------------------------- ATOM 66 N GLU A 5 -3.110 3.688 -9.326 1.00 1.00 N ATOM 67 CA GLU A 5 -4.526 3.501 -9.776 1.00 1.00 C ATOM 68 C GLU A 5 -5.165 4.890 -9.592 1.00 1.00 C ATOM 69 O GLU A 5 -4.621 5.719 -8.885 1.00 1.00 O ATOM 70 CB GLU A 5 -5.196 2.448 -8.865 1.00 1.00 C ATOM 71 CG GLU A 5 -6.207 1.538 -9.609 1.00 1.00 C ATOM 72 CD GLU A 5 -7.307 2.346 -10.320 1.00 1.00 C ATOM 73 OE1 GLU A 5 -8.259 2.695 -9.641 1.00 1.00 O ATOM 74 OE2 GLU A 5 -7.131 2.574 -11.506 1.00 1.00 O ATOM 0 HA GLU A 5 -4.625 3.150 -10.803 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -4.423 1.826 -8.414 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -5.710 2.958 -8.051 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -5.675 0.930 -10.341 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -6.666 0.851 -8.898 1.00 1.00 H new ATOM 81 N SER A 6 -6.294 5.111 -10.216 1.00 1.00 N ATOM 82 CA SER A 6 -6.982 6.419 -10.100 1.00 1.00 C ATOM 83 C SER A 6 -8.014 6.422 -8.981 1.00 1.00 C ATOM 84 O SER A 6 -8.482 5.388 -8.540 1.00 1.00 O ATOM 85 CB SER A 6 -7.668 6.744 -11.432 1.00 1.00 C ATOM 86 OG SER A 6 -8.297 8.003 -11.247 1.00 1.00 O ATOM 0 H SER A 6 -6.769 4.428 -10.807 1.00 1.00 H new ATOM 0 HA SER A 6 -6.234 7.175 -9.860 1.00 1.00 H new ATOM 0 HB2 SER A 6 -6.943 6.785 -12.245 1.00 1.00 H new ATOM 0 HB3 SER A 6 -8.397 5.977 -11.693 1.00 1.00 H new ATOM 0 HG SER A 6 -7.644 8.648 -10.903 1.00 1.00 H new ATOM 92 N CYS A 7 -8.321 7.623 -8.569 1.00 1.00 N ATOM 93 CA CYS A 7 -9.316 7.832 -7.476 1.00 1.00 C ATOM 94 C CYS A 7 -10.240 8.985 -7.817 1.00 1.00 C ATOM 95 O CYS A 7 -9.992 9.774 -8.704 1.00 1.00 O ATOM 96 CB CYS A 7 -8.565 8.137 -6.197 1.00 1.00 C ATOM 97 SG CYS A 7 -7.669 9.706 -6.166 1.00 1.00 S ATOM 0 H CYS A 7 -7.919 8.480 -8.949 1.00 1.00 H new ATOM 0 HA CYS A 7 -9.921 6.934 -7.353 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.275 8.130 -5.370 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -7.855 7.331 -6.014 1.00 1.00 H new ATOM 102 N THR A 8 -11.288 9.005 -7.051 1.00 1.00 N ATOM 103 CA THR A 8 -12.357 10.032 -7.156 1.00 1.00 C ATOM 104 C THR A 8 -12.322 10.691 -5.778 1.00 1.00 C ATOM 105 O THR A 8 -12.318 11.899 -5.647 1.00 1.00 O ATOM 106 CB THR A 8 -13.694 9.347 -7.411 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.514 8.658 -8.642 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.818 10.371 -7.668 1.00 1.00 C ATOM 0 H THR A 8 -11.455 8.315 -6.319 1.00 1.00 H new ATOM 0 HA THR A 8 -12.221 10.747 -7.968 1.00 1.00 H new ATOM 0 HB THR A 8 -13.966 8.726 -6.557 1.00 1.00 H new ATOM 0 HG1 THR A 8 -14.340 8.185 -8.876 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.756 9.845 -7.846 1.00 1.00 H new ATOM 0 HG22 THR A 8 -14.925 11.020 -6.799 1.00 1.00 H new ATOM 0 HG23 THR A 8 -14.569 10.973 -8.542 1.00 1.00 H new ATOM 116 N ALA A 9 -12.298 9.825 -4.795 1.00 1.00 N ATOM 117 CA ALA A 9 -12.259 10.250 -3.363 1.00 1.00 C ATOM 118 C ALA A 9 -11.426 9.249 -2.556 1.00 1.00 C ATOM 119 O ALA A 9 -11.084 8.190 -3.049 1.00 1.00 O ATOM 120 CB ALA A 9 -13.693 10.298 -2.820 1.00 1.00 C ATOM 0 H ALA A 9 -12.304 8.814 -4.931 1.00 1.00 H new ATOM 0 HA ALA A 9 -11.805 11.237 -3.278 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.676 10.607 -1.775 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -14.278 11.012 -3.400 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -14.145 9.309 -2.899 1.00 1.00 H new ATOM 126 N SER A 10 -11.124 9.621 -1.337 1.00 1.00 N ATOM 127 CA SER A 10 -10.325 8.744 -0.429 1.00 1.00 C ATOM 128 C SER A 10 -11.158 7.468 -0.227 1.00 1.00 C ATOM 129 O SER A 10 -10.668 6.354 -0.247 1.00 1.00 O ATOM 130 CB SER A 10 -10.109 9.475 0.908 1.00 1.00 C ATOM 131 OG SER A 10 -9.429 8.548 1.746 1.00 1.00 O ATOM 0 H SER A 10 -11.403 10.512 -0.926 1.00 1.00 H new ATOM 0 HA SER A 10 -9.345 8.501 -0.840 1.00 1.00 H new ATOM 0 HB2 SER A 10 -9.520 10.382 0.768 1.00 1.00 H new ATOM 0 HB3 SER A 10 -11.060 9.777 1.348 1.00 1.00 H new ATOM 0 HG SER A 10 -10.072 7.904 2.110 1.00 1.00 H new ATOM 137 N ASN A 11 -12.422 7.735 -0.029 1.00 1.00 N ATOM 138 CA ASN A 11 -13.455 6.690 0.188 1.00 1.00 C ATOM 139 C ASN A 11 -13.367 5.574 -0.852 1.00 1.00 C ATOM 140 O ASN A 11 -13.640 4.425 -0.567 1.00 1.00 O ATOM 141 CB ASN A 11 -14.817 7.394 0.159 1.00 1.00 C ATOM 142 CG ASN A 11 -15.984 6.421 0.388 1.00 1.00 C ATOM 143 OD1 ASN A 11 -15.998 5.647 1.323 1.00 1.00 O ATOM 144 ND2 ASN A 11 -16.990 6.431 -0.442 1.00 1.00 N ATOM 0 H ASN A 11 -12.793 8.685 -0.009 1.00 1.00 H new ATOM 0 HA ASN A 11 -13.301 6.199 1.149 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.838 8.170 0.925 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -14.945 7.891 -0.802 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -17.774 5.794 -0.301 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -16.993 7.076 -1.232 1.00 1.00 H new ATOM 151 N GLN A 12 -12.979 5.973 -2.035 1.00 1.00 N ATOM 152 CA GLN A 12 -12.829 5.059 -3.176 1.00 1.00 C ATOM 153 C GLN A 12 -11.392 4.540 -3.213 1.00 1.00 C ATOM 154 O GLN A 12 -11.163 3.408 -3.588 1.00 1.00 O ATOM 155 CB GLN A 12 -13.158 5.848 -4.439 1.00 1.00 C ATOM 156 CG GLN A 12 -14.656 5.821 -4.804 1.00 1.00 C ATOM 157 CD GLN A 12 -15.499 6.408 -3.669 1.00 1.00 C ATOM 158 OE1 GLN A 12 -15.729 5.770 -2.663 1.00 1.00 O ATOM 159 NE2 GLN A 12 -15.973 7.618 -3.790 1.00 1.00 N ATOM 0 H GLN A 12 -12.753 6.944 -2.252 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.497 4.201 -3.095 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -12.843 6.883 -4.305 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.581 5.445 -5.271 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -14.823 6.389 -5.719 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -14.969 4.796 -5.004 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -15.782 8.158 -4.634 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -16.534 8.023 -3.041 1.00 1.00 H new ATOM 168 N CYS A 13 -10.471 5.387 -2.818 1.00 1.00 N ATOM 169 CA CYS A 13 -9.025 4.990 -2.813 1.00 1.00 C ATOM 170 C CYS A 13 -8.853 3.738 -1.955 1.00 1.00 C ATOM 171 O CYS A 13 -8.010 2.905 -2.219 1.00 1.00 O ATOM 172 CB CYS A 13 -8.175 6.134 -2.245 1.00 1.00 C ATOM 173 SG CYS A 13 -6.407 5.830 -2.006 1.00 1.00 S ATOM 0 H CYS A 13 -10.658 6.337 -2.498 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.698 4.781 -3.832 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.281 6.992 -2.909 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.599 6.421 -1.283 1.00 1.00 H new ATOM 178 N TRP A 14 -9.678 3.660 -0.942 1.00 1.00 N ATOM 179 CA TRP A 14 -9.646 2.501 -0.010 1.00 1.00 C ATOM 180 C TRP A 14 -9.850 1.209 -0.797 1.00 1.00 C ATOM 181 O TRP A 14 -9.137 0.245 -0.606 1.00 1.00 O ATOM 182 CB TRP A 14 -10.767 2.622 1.016 1.00 1.00 C ATOM 183 CG TRP A 14 -10.687 3.935 1.801 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.575 4.689 2.007 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.728 4.511 2.426 1.00 1.00 C ATOM 186 NE1 TRP A 14 -10.020 5.683 2.751 1.00 1.00 N ATOM 187 CE2 TRP A 14 -11.306 5.670 3.063 1.00 1.00 C ATOM 188 CE3 TRP A 14 -13.060 4.109 2.504 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -12.216 6.436 3.786 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -13.970 4.874 3.228 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.550 6.037 3.869 1.00 1.00 C ATOM 0 H TRP A 14 -10.382 4.364 -0.721 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.682 2.488 0.498 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.730 2.561 0.510 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.717 1.782 1.709 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.571 4.516 1.649 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.401 6.428 3.071 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.385 3.208 2.005 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -11.890 7.338 4.282 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -15.003 4.565 3.293 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -14.257 6.630 4.430 1.00 1.00 H new ATOM 202 N SER A 15 -10.833 1.261 -1.664 1.00 1.00 N ATOM 203 CA SER A 15 -11.199 0.109 -2.526 1.00 1.00 C ATOM 204 C SER A 15 -9.998 -0.354 -3.345 1.00 1.00 C ATOM 205 O SER A 15 -9.737 -1.536 -3.453 1.00 1.00 O ATOM 206 CB SER A 15 -12.346 0.520 -3.469 1.00 1.00 C ATOM 207 OG SER A 15 -12.680 -0.682 -4.150 1.00 1.00 O ATOM 0 H SER A 15 -11.413 2.088 -1.809 1.00 1.00 H new ATOM 0 HA SER A 15 -11.522 -0.716 -1.892 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.197 0.914 -2.914 1.00 1.00 H new ATOM 0 HB3 SER A 15 -12.031 1.298 -4.164 1.00 1.00 H new ATOM 0 HG SER A 15 -13.413 -0.510 -4.778 1.00 1.00 H new ATOM 213 N ILE A 16 -9.310 0.613 -3.895 1.00 1.00 N ATOM 214 CA ILE A 16 -8.106 0.303 -4.727 1.00 1.00 C ATOM 215 C ILE A 16 -7.093 -0.406 -3.838 1.00 1.00 C ATOM 216 O ILE A 16 -6.608 -1.468 -4.164 1.00 1.00 O ATOM 217 CB ILE A 16 -7.501 1.617 -5.296 1.00 1.00 C ATOM 218 CG1 ILE A 16 -8.294 2.139 -6.530 1.00 1.00 C ATOM 219 CG2 ILE A 16 -6.009 1.453 -5.693 1.00 1.00 C ATOM 220 CD1 ILE A 16 -9.709 2.604 -6.162 1.00 1.00 C ATOM 0 H ILE A 16 -9.529 1.605 -3.805 1.00 1.00 H new ATOM 0 HA ILE A 16 -8.377 -0.335 -5.568 1.00 1.00 H new ATOM 0 HB ILE A 16 -7.575 2.346 -4.489 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -7.749 2.966 -6.985 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -8.357 1.349 -7.278 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -5.631 2.397 -6.085 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -5.429 1.166 -4.816 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -5.919 0.681 -6.457 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -10.220 2.959 -7.057 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -10.266 1.771 -5.732 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -9.648 3.413 -5.434 1.00 1.00 H new ATOM 232 N CYS A 17 -6.820 0.215 -2.725 1.00 1.00 N ATOM 233 CA CYS A 17 -5.842 -0.357 -1.756 1.00 1.00 C ATOM 234 C CYS A 17 -6.332 -1.688 -1.176 1.00 1.00 C ATOM 235 O CYS A 17 -5.541 -2.481 -0.707 1.00 1.00 O ATOM 236 CB CYS A 17 -5.627 0.653 -0.639 1.00 1.00 C ATOM 237 SG CYS A 17 -5.060 2.304 -1.104 1.00 1.00 S ATOM 0 H CYS A 17 -7.236 1.102 -2.442 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.905 -0.558 -2.276 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.567 0.760 -0.097 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -4.903 0.233 0.059 1.00 1.00 H new ATOM 242 N LYS A 18 -7.622 -1.889 -1.235 1.00 1.00 N ATOM 243 CA LYS A 18 -8.252 -3.128 -0.715 1.00 1.00 C ATOM 244 C LYS A 18 -8.075 -4.271 -1.721 1.00 1.00 C ATOM 245 O LYS A 18 -7.960 -5.417 -1.328 1.00 1.00 O ATOM 246 CB LYS A 18 -9.730 -2.826 -0.480 1.00 1.00 C ATOM 247 CG LYS A 18 -10.435 -4.028 0.192 1.00 1.00 C ATOM 248 CD LYS A 18 -11.948 -3.741 0.385 1.00 1.00 C ATOM 249 CE LYS A 18 -12.667 -3.540 -0.972 1.00 1.00 C ATOM 250 NZ LYS A 18 -12.482 -4.730 -1.851 1.00 1.00 N ATOM 0 H LYS A 18 -8.281 -1.222 -1.636 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.784 -3.442 0.218 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -9.830 -1.942 0.149 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.215 -2.598 -1.429 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -10.305 -4.921 -0.420 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -9.973 -4.233 1.158 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -12.410 -4.568 0.923 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -12.075 -2.850 1.000 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -13.730 -3.369 -0.803 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -12.276 -2.652 -1.468 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -13.153 -4.683 -2.644 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -11.510 -4.741 -2.220 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -12.654 -5.597 -1.303 1.00 1.00 H new ATOM 264 N ARG A 19 -8.056 -3.933 -2.986 1.00 1.00 N ATOM 265 CA ARG A 19 -7.891 -4.966 -4.040 1.00 1.00 C ATOM 266 C ARG A 19 -6.429 -5.045 -4.517 1.00 1.00 C ATOM 267 O ARG A 19 -6.090 -5.848 -5.365 1.00 1.00 O ATOM 268 CB ARG A 19 -8.849 -4.605 -5.178 1.00 1.00 C ATOM 269 CG ARG A 19 -8.475 -3.307 -5.911 1.00 1.00 C ATOM 270 CD ARG A 19 -9.640 -2.872 -6.809 1.00 1.00 C ATOM 271 NE ARG A 19 -10.775 -2.497 -5.911 1.00 1.00 N ATOM 272 CZ ARG A 19 -11.927 -3.105 -5.986 1.00 1.00 C ATOM 273 NH1 ARG A 19 -12.590 -3.086 -7.110 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.377 -3.714 -4.924 1.00 1.00 N ATOM 0 H ARG A 19 -8.149 -2.978 -3.331 1.00 1.00 H new ATOM 0 HA ARG A 19 -8.130 -5.957 -3.653 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -8.871 -5.424 -5.897 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -9.857 -4.507 -4.775 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.246 -2.523 -5.190 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -7.578 -3.461 -6.510 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -9.349 -2.028 -7.434 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -9.931 -3.680 -7.480 1.00 1.00 H new ATOM 0 HE ARG A 19 -10.646 -1.752 -5.227 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -12.207 -2.599 -7.920 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -13.491 -3.558 -7.178 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -11.831 -3.707 -4.062 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -13.275 -4.197 -4.955 1.00 1.00 H new ATOM 288 N LEU A 20 -5.621 -4.191 -3.938 1.00 1.00 N ATOM 289 CA LEU A 20 -4.157 -4.116 -4.258 1.00 1.00 C ATOM 290 C LEU A 20 -3.358 -4.599 -3.045 1.00 1.00 C ATOM 291 O LEU A 20 -2.763 -5.659 -3.078 1.00 1.00 O ATOM 292 CB LEU A 20 -3.770 -2.633 -4.618 1.00 1.00 C ATOM 293 CG LEU A 20 -3.715 -2.461 -6.149 1.00 1.00 C ATOM 294 CD1 LEU A 20 -5.063 -2.688 -6.771 1.00 1.00 C ATOM 295 CD2 LEU A 20 -3.181 -1.076 -6.543 1.00 1.00 C ATOM 0 H LEU A 20 -5.925 -3.520 -3.233 1.00 1.00 H new ATOM 0 HA LEU A 20 -3.928 -4.751 -5.114 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -4.500 -1.944 -4.192 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -2.803 -2.384 -4.181 1.00 1.00 H new ATOM 0 HG LEU A 20 -3.025 -3.214 -6.529 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -4.992 -2.560 -7.851 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -5.401 -3.700 -6.547 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -5.776 -1.970 -6.367 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -3.156 -0.991 -7.629 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -3.833 -0.305 -6.133 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -2.174 -0.948 -6.146 1.00 1.00 H new ATOM 307 N HIS A 21 -3.377 -3.796 -2.015 1.00 1.00 N ATOM 308 CA HIS A 21 -2.651 -4.116 -0.744 1.00 1.00 C ATOM 309 C HIS A 21 -3.612 -4.217 0.458 1.00 1.00 C ATOM 310 O HIS A 21 -3.386 -3.653 1.512 1.00 1.00 O ATOM 311 CB HIS A 21 -1.591 -3.017 -0.514 1.00 1.00 C ATOM 312 CG HIS A 21 -0.429 -3.188 -1.498 1.00 1.00 C ATOM 313 ND1 HIS A 21 0.808 -3.347 -1.160 1.00 1.00 N ATOM 314 CD2 HIS A 21 -0.407 -3.212 -2.878 1.00 1.00 C ATOM 315 CE1 HIS A 21 1.540 -3.459 -2.221 1.00 1.00 C ATOM 316 NE2 HIS A 21 0.824 -3.380 -3.315 1.00 1.00 N ATOM 0 H HIS A 21 -3.878 -2.908 -1.998 1.00 1.00 H new ATOM 0 HA HIS A 21 -2.173 -5.091 -0.835 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -2.043 -2.033 -0.641 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -1.220 -3.068 0.510 1.00 1.00 H new ATOM 0 HD2 HIS A 21 -1.276 -3.108 -3.510 1.00 1.00 H new ATOM 0 HE1 HIS A 21 2.611 -3.600 -2.206 1.00 1.00 H new ATOM 0 HE2 HIS A 21 1.145 -3.436 -4.281 1.00 1.00 H new ATOM 324 N ASN A 22 -4.659 -4.964 0.210 1.00 1.00 N ATOM 325 CA ASN A 22 -5.774 -5.268 1.159 1.00 1.00 C ATOM 326 C ASN A 22 -5.872 -4.408 2.427 1.00 1.00 C ATOM 327 O ASN A 22 -5.816 -4.872 3.551 1.00 1.00 O ATOM 328 CB ASN A 22 -5.666 -6.769 1.538 1.00 1.00 C ATOM 329 CG ASN A 22 -6.914 -7.234 2.323 1.00 1.00 C ATOM 330 OD1 ASN A 22 -7.001 -8.371 2.740 1.00 1.00 O ATOM 331 ND2 ASN A 22 -7.895 -6.398 2.549 1.00 1.00 N ATOM 0 H ASN A 22 -4.791 -5.413 -0.696 1.00 1.00 H new ATOM 0 HA ASN A 22 -6.692 -5.019 0.627 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -5.556 -7.369 0.634 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -4.772 -6.932 2.140 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -8.717 -6.705 3.069 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -7.837 -5.439 2.205 1.00 1.00 H new ATOM 338 N THR A 23 -6.012 -3.142 2.159 1.00 1.00 N ATOM 339 CA THR A 23 -6.142 -2.128 3.245 1.00 1.00 C ATOM 340 C THR A 23 -7.246 -1.131 2.845 1.00 1.00 C ATOM 341 O THR A 23 -7.604 -1.025 1.686 1.00 1.00 O ATOM 342 CB THR A 23 -4.773 -1.413 3.442 1.00 1.00 C ATOM 343 OG1 THR A 23 -5.013 -0.464 4.476 1.00 1.00 O ATOM 344 CG2 THR A 23 -4.362 -0.601 2.225 1.00 1.00 C ATOM 0 H THR A 23 -6.043 -2.758 1.215 1.00 1.00 H new ATOM 0 HA THR A 23 -6.416 -2.596 4.190 1.00 1.00 H new ATOM 0 HB THR A 23 -3.998 -2.153 3.643 1.00 1.00 H new ATOM 0 HG1 THR A 23 -4.189 0.032 4.662 1.00 1.00 H new ATOM 0 HG21 THR A 23 -3.401 -0.123 2.414 1.00 1.00 H new ATOM 0 HG22 THR A 23 -4.276 -1.259 1.361 1.00 1.00 H new ATOM 0 HG23 THR A 23 -5.114 0.162 2.026 1.00 1.00 H new ATOM 352 N ASN A 24 -7.745 -0.437 3.835 1.00 1.00 N ATOM 353 CA ASN A 24 -8.818 0.576 3.653 1.00 1.00 C ATOM 354 C ASN A 24 -8.328 1.917 4.220 1.00 1.00 C ATOM 355 O ASN A 24 -9.096 2.805 4.535 1.00 1.00 O ATOM 356 CB ASN A 24 -10.038 0.054 4.398 1.00 1.00 C ATOM 357 CG ASN A 24 -11.331 0.763 3.963 1.00 1.00 C ATOM 358 OD1 ASN A 24 -11.555 1.927 4.233 1.00 1.00 O ATOM 359 ND2 ASN A 24 -12.214 0.091 3.278 1.00 1.00 N ATOM 0 H ASN A 24 -7.436 -0.539 4.802 1.00 1.00 H new ATOM 0 HA ASN A 24 -9.073 0.738 2.606 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -10.137 -1.017 4.224 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -9.893 0.191 5.470 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -13.077 0.543 2.977 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -12.041 -0.886 3.043 1.00 1.00 H new ATOM 366 N ARG A 25 -7.030 1.997 4.317 1.00 1.00 N ATOM 367 CA ARG A 25 -6.355 3.217 4.851 1.00 1.00 C ATOM 368 C ARG A 25 -5.530 3.902 3.756 1.00 1.00 C ATOM 369 O ARG A 25 -4.316 3.929 3.791 1.00 1.00 O ATOM 370 CB ARG A 25 -5.440 2.809 6.051 1.00 1.00 C ATOM 371 CG ARG A 25 -6.267 2.217 7.229 1.00 1.00 C ATOM 372 CD ARG A 25 -6.592 0.725 7.004 1.00 1.00 C ATOM 373 NE ARG A 25 -7.472 0.260 8.116 1.00 1.00 N ATOM 374 CZ ARG A 25 -7.065 -0.682 8.921 1.00 1.00 C ATOM 375 NH1 ARG A 25 -7.305 -1.925 8.608 1.00 1.00 N ATOM 376 NH2 ARG A 25 -6.430 -0.348 10.011 1.00 1.00 N ATOM 0 H ARG A 25 -6.392 1.250 4.042 1.00 1.00 H new ATOM 0 HA ARG A 25 -7.109 3.926 5.193 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -4.706 2.076 5.716 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -4.884 3.680 6.398 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -5.710 2.332 8.159 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -7.194 2.779 7.341 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -7.089 0.586 6.044 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -5.674 0.137 6.976 1.00 1.00 H new ATOM 0 HE ARG A 25 -8.393 0.679 8.247 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -7.803 -2.147 7.746 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -6.994 -2.675 9.225 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -6.260 0.636 10.221 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -6.104 -1.070 10.653 1.00 1.00 H new ATOM 390 N GLY A 26 -6.247 4.432 2.800 1.00 1.00 N ATOM 391 CA GLY A 26 -5.637 5.145 1.653 1.00 1.00 C ATOM 392 C GLY A 26 -6.329 6.486 1.425 1.00 1.00 C ATOM 393 O GLY A 26 -7.384 6.746 1.969 1.00 1.00 O ATOM 0 H GLY A 26 -7.266 4.395 2.772 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.575 5.305 1.840 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -5.714 4.533 0.755 1.00 1.00 H new ATOM 397 N LYS A 27 -5.693 7.296 0.619 1.00 1.00 N ATOM 398 CA LYS A 27 -6.251 8.649 0.293 1.00 1.00 C ATOM 399 C LYS A 27 -6.139 8.983 -1.198 1.00 1.00 C ATOM 400 O LYS A 27 -5.319 8.429 -1.904 1.00 1.00 O ATOM 401 CB LYS A 27 -5.511 9.714 1.139 1.00 1.00 C ATOM 402 CG LYS A 27 -3.987 9.663 0.938 1.00 1.00 C ATOM 403 CD LYS A 27 -3.356 10.740 1.842 1.00 1.00 C ATOM 404 CE LYS A 27 -1.833 10.627 1.779 1.00 1.00 C ATOM 405 NZ LYS A 27 -1.201 11.683 2.618 1.00 1.00 N ATOM 0 H LYS A 27 -4.804 7.079 0.168 1.00 1.00 H new ATOM 0 HA LYS A 27 -7.314 8.645 0.534 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -5.877 10.705 0.873 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -5.742 9.562 2.193 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -3.601 8.676 1.193 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -3.733 9.844 -0.106 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -3.672 11.732 1.519 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -3.699 10.615 2.869 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -1.520 9.642 2.125 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -1.497 10.724 0.747 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -0.166 11.595 2.566 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -1.486 12.620 2.269 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -1.509 11.572 3.605 1.00 1.00 H new ATOM 419 N CYS A 28 -6.979 9.897 -1.615 1.00 1.00 N ATOM 420 CA CYS A 28 -7.023 10.351 -3.031 1.00 1.00 C ATOM 421 C CYS A 28 -6.352 11.711 -3.234 1.00 1.00 C ATOM 422 O CYS A 28 -6.696 12.677 -2.580 1.00 1.00 O ATOM 423 CB CYS A 28 -8.477 10.414 -3.410 1.00 1.00 C ATOM 424 SG CYS A 28 -8.885 10.910 -5.099 1.00 1.00 S ATOM 0 H CYS A 28 -7.656 10.359 -1.009 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.469 9.656 -3.661 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.912 9.430 -3.235 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.971 11.106 -2.729 1.00 1.00 H new ATOM 429 N MET A 29 -5.408 11.733 -4.144 1.00 1.00 N ATOM 430 CA MET A 29 -4.658 12.982 -4.461 1.00 1.00 C ATOM 431 C MET A 29 -4.445 12.981 -5.972 1.00 1.00 C ATOM 432 O MET A 29 -4.143 11.941 -6.511 1.00 1.00 O ATOM 433 CB MET A 29 -3.285 12.980 -3.762 1.00 1.00 C ATOM 434 CG MET A 29 -3.434 12.637 -2.276 1.00 1.00 C ATOM 435 SD MET A 29 -1.948 12.785 -1.252 1.00 1.00 S ATOM 436 CE MET A 29 -1.132 11.259 -1.786 1.00 1.00 C ATOM 0 H MET A 29 -5.123 10.920 -4.689 1.00 1.00 H new ATOM 0 HA MET A 29 -5.209 13.859 -4.123 1.00 1.00 H new ATOM 0 HB2 MET A 29 -2.627 12.256 -4.243 1.00 1.00 H new ATOM 0 HB3 MET A 29 -2.815 13.958 -3.869 1.00 1.00 H new ATOM 0 HG2 MET A 29 -4.204 13.283 -1.854 1.00 1.00 H new ATOM 0 HG3 MET A 29 -3.800 11.613 -2.199 1.00 1.00 H new ATOM 0 HE1 MET A 29 -0.156 11.181 -1.306 1.00 1.00 H new ATOM 0 HE2 MET A 29 -1.744 10.402 -1.505 1.00 1.00 H new ATOM 0 HE3 MET A 29 -1.004 11.274 -2.868 1.00 1.00 H new ATOM 446 N ASN A 30 -4.597 14.121 -6.597 1.00 1.00 N ATOM 447 CA ASN A 30 -4.414 14.272 -8.081 1.00 1.00 C ATOM 448 C ASN A 30 -4.858 13.013 -8.855 1.00 1.00 C ATOM 449 O ASN A 30 -4.110 12.358 -9.557 1.00 1.00 O ATOM 450 CB ASN A 30 -2.918 14.595 -8.314 1.00 1.00 C ATOM 451 CG ASN A 30 -2.617 14.785 -9.807 1.00 1.00 C ATOM 452 OD1 ASN A 30 -3.152 15.660 -10.459 1.00 1.00 O ATOM 453 ND2 ASN A 30 -1.767 13.980 -10.383 1.00 1.00 N ATOM 0 H ASN A 30 -4.850 14.988 -6.124 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.046 15.075 -8.461 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -2.649 15.499 -7.768 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -2.303 13.788 -7.916 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -1.555 14.087 -11.375 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -1.315 13.244 -9.841 1.00 1.00 H new ATOM 460 N LYS A 31 -6.120 12.750 -8.656 1.00 1.00 N ATOM 461 CA LYS A 31 -6.863 11.623 -9.245 1.00 1.00 C ATOM 462 C LYS A 31 -6.112 10.279 -9.236 1.00 1.00 C ATOM 463 O LYS A 31 -6.220 9.494 -10.160 1.00 1.00 O ATOM 464 CB LYS A 31 -7.240 12.055 -10.665 1.00 1.00 C ATOM 465 CG LYS A 31 -8.598 11.478 -11.093 1.00 1.00 C ATOM 466 CD LYS A 31 -9.752 12.252 -10.402 1.00 1.00 C ATOM 467 CE LYS A 31 -11.112 11.699 -10.875 1.00 1.00 C ATOM 468 NZ LYS A 31 -11.284 11.921 -12.340 1.00 1.00 N ATOM 0 H LYS A 31 -6.703 13.331 -8.054 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.740 11.418 -8.632 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -7.274 13.143 -10.717 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -6.469 11.727 -11.362 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -8.704 11.543 -12.176 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -8.651 10.421 -10.831 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -9.668 12.157 -9.319 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -9.680 13.314 -10.636 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -11.176 10.634 -10.652 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -11.920 12.187 -10.330 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -12.290 11.833 -12.589 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -10.948 12.873 -12.589 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -10.734 11.212 -12.866 1.00 1.00 H new ATOM 482 N LYS A 32 -5.369 10.065 -8.179 1.00 1.00 N ATOM 483 CA LYS A 32 -4.592 8.796 -8.025 1.00 1.00 C ATOM 484 C LYS A 32 -4.719 8.389 -6.564 1.00 1.00 C ATOM 485 O LYS A 32 -4.960 9.229 -5.718 1.00 1.00 O ATOM 486 CB LYS A 32 -3.079 8.979 -8.404 1.00 1.00 C ATOM 487 CG LYS A 32 -2.338 10.059 -7.602 1.00 1.00 C ATOM 488 CD LYS A 32 -0.823 9.925 -7.873 1.00 1.00 C ATOM 489 CE LYS A 32 -0.051 11.014 -7.110 1.00 1.00 C ATOM 490 NZ LYS A 32 -0.404 12.364 -7.634 1.00 1.00 N ATOM 0 H LYS A 32 -5.266 10.723 -7.407 1.00 1.00 H new ATOM 0 HA LYS A 32 -4.986 8.034 -8.698 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.567 8.027 -8.264 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -3.012 9.224 -9.464 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -2.687 11.050 -7.891 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -2.543 9.946 -6.537 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -0.476 8.939 -7.564 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -0.628 10.011 -8.942 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -0.284 10.957 -6.047 1.00 1.00 H new ATOM 0 HE3 LYS A 32 1.021 10.847 -7.210 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 0.425 12.782 -8.103 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -1.182 12.278 -8.319 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -0.702 12.975 -6.847 1.00 1.00 H new ATOM 504 N CYS A 33 -4.546 7.121 -6.297 1.00 1.00 N ATOM 505 CA CYS A 33 -4.661 6.633 -4.903 1.00 1.00 C ATOM 506 C CYS A 33 -3.335 6.265 -4.245 1.00 1.00 C ATOM 507 O CYS A 33 -2.405 5.802 -4.876 1.00 1.00 O ATOM 508 CB CYS A 33 -5.604 5.423 -4.921 1.00 1.00 C ATOM 509 SG CYS A 33 -5.841 4.479 -3.397 1.00 1.00 S ATOM 0 H CYS A 33 -4.330 6.405 -6.991 1.00 1.00 H new ATOM 0 HA CYS A 33 -5.049 7.450 -4.295 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.583 5.773 -5.248 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -5.241 4.733 -5.683 1.00 1.00 H new ATOM 514 N ARG A 34 -3.333 6.512 -2.960 1.00 1.00 N ATOM 515 CA ARG A 34 -2.170 6.241 -2.082 1.00 1.00 C ATOM 516 C ARG A 34 -2.665 5.308 -0.976 1.00 1.00 C ATOM 517 O ARG A 34 -3.795 5.426 -0.547 1.00 1.00 O ATOM 518 CB ARG A 34 -1.699 7.593 -1.541 1.00 1.00 C ATOM 519 CG ARG A 34 -0.409 7.472 -0.688 1.00 1.00 C ATOM 520 CD ARG A 34 -0.734 7.100 0.768 1.00 1.00 C ATOM 521 NE ARG A 34 0.554 6.896 1.494 1.00 1.00 N ATOM 522 CZ ARG A 34 0.811 7.559 2.588 1.00 1.00 C ATOM 523 NH1 ARG A 34 0.855 8.863 2.554 1.00 1.00 N ATOM 524 NH2 ARG A 34 1.015 6.886 3.686 1.00 1.00 N ATOM 0 H ARG A 34 -4.133 6.910 -2.468 1.00 1.00 H new ATOM 0 HA ARG A 34 -1.332 5.763 -2.589 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.518 8.272 -2.375 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -2.491 8.035 -0.936 1.00 1.00 H new ATOM 0 HG2 ARG A 34 0.246 6.716 -1.121 1.00 1.00 H new ATOM 0 HG3 ARG A 34 0.135 8.416 -0.711 1.00 1.00 H new ATOM 0 HD2 ARG A 34 -1.317 7.890 1.242 1.00 1.00 H new ATOM 0 HD3 ARG A 34 -1.338 6.194 0.803 1.00 1.00 H new ATOM 0 HE ARG A 34 1.239 6.233 1.132 1.00 1.00 H new ATOM 0 HH11 ARG A 34 0.689 9.356 1.677 1.00 1.00 H new ATOM 0 HH12 ARG A 34 1.055 9.389 3.405 1.00 1.00 H new ATOM 0 HH21 ARG A 34 0.972 5.867 3.675 1.00 1.00 H new ATOM 0 HH22 ARG A 34 1.218 7.379 4.556 1.00 1.00 H new ATOM 538 N CYS A 35 -1.809 4.415 -0.548 1.00 1.00 N ATOM 539 CA CYS A 35 -2.169 3.450 0.527 1.00 1.00 C ATOM 540 C CYS A 35 -1.146 3.594 1.672 1.00 1.00 C ATOM 541 O CYS A 35 -0.088 4.161 1.476 1.00 1.00 O ATOM 542 CB CYS A 35 -2.159 2.093 -0.148 1.00 1.00 C ATOM 543 SG CYS A 35 -3.148 1.965 -1.658 1.00 1.00 S ATOM 0 H CYS A 35 -0.859 4.315 -0.907 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.146 3.615 0.982 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -1.128 1.833 -0.387 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -2.518 1.350 0.564 1.00 1.00 H new