USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 155 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 7 CYS SG : rot -178:sc= -4.4! USER MOD Set 1.2: A 10 CYS SG : rot -130:sc= -5.09! USER MOD Set 1.3: A 14 ASN : amide:sc= -6.31! C(o=-16!,f=-23!) USER MOD Set 1.4: A 21 CYS SG : rot 180:sc= 0.102 USER MOD Set 1.5: A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 134:sc= 0.414 USER MOD ----------------------------------------------------------------- ATOM 51 N TRP A 5 -3.730 -4.283 4.549 1.00 0.00 N ATOM 52 CA TRP A 5 -2.398 -4.682 5.082 1.00 0.00 C ATOM 53 C TRP A 5 -1.672 -3.472 5.683 1.00 0.00 C ATOM 54 O TRP A 5 -1.927 -2.336 5.329 1.00 0.00 O ATOM 55 CB TRP A 5 -1.637 -5.255 3.879 1.00 0.00 C ATOM 56 CG TRP A 5 -1.569 -4.248 2.776 1.00 0.00 C ATOM 57 CD1 TRP A 5 -2.586 -3.928 1.944 1.00 0.00 C ATOM 58 CD2 TRP A 5 -0.436 -3.440 2.355 1.00 0.00 C ATOM 59 NE1 TRP A 5 -2.144 -2.971 1.049 1.00 0.00 N ATOM 60 CE2 TRP A 5 -0.832 -2.638 1.260 1.00 0.00 C ATOM 61 CE3 TRP A 5 0.883 -3.321 2.812 1.00 0.00 C ATOM 62 CZ2 TRP A 5 0.045 -1.753 0.642 1.00 0.00 C ATOM 63 CZ3 TRP A 5 1.768 -2.430 2.190 1.00 0.00 C ATOM 64 CH2 TRP A 5 1.349 -1.648 1.108 1.00 0.00 C ATOM 0 HA TRP A 5 -2.478 -5.414 5.886 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -0.630 -5.541 4.181 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.132 -6.159 3.524 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.580 -4.350 1.974 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.726 -2.562 0.318 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.219 -3.918 3.647 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -0.285 -1.153 -0.193 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 2.783 -2.346 2.549 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.039 -0.964 0.636 1.00 0.00 H new ATOM 75 N ASP A 6 -0.769 -3.715 6.596 1.00 0.00 N ATOM 76 CA ASP A 6 -0.021 -2.586 7.231 1.00 0.00 C ATOM 77 C ASP A 6 1.482 -2.878 7.209 1.00 0.00 C ATOM 78 O ASP A 6 1.928 -3.923 7.640 1.00 0.00 O ATOM 79 CB ASP A 6 -0.535 -2.502 8.679 1.00 0.00 C ATOM 80 CG ASP A 6 0.139 -1.326 9.391 1.00 0.00 C ATOM 81 OD1 ASP A 6 1.021 -0.728 8.798 1.00 0.00 O ATOM 82 OD2 ASP A 6 -0.241 -1.044 10.517 1.00 0.00 O ATOM 0 H ASP A 6 -0.516 -4.645 6.930 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.177 -1.646 6.701 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.617 -2.373 8.685 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.322 -3.432 9.207 1.00 0.00 H new ATOM 87 N CYS A 7 2.266 -1.961 6.707 1.00 0.00 N ATOM 88 CA CYS A 7 3.739 -2.180 6.653 1.00 0.00 C ATOM 89 C CYS A 7 4.366 -1.971 8.033 1.00 0.00 C ATOM 90 O CYS A 7 4.279 -0.906 8.611 1.00 0.00 O ATOM 91 CB CYS A 7 4.253 -1.134 5.659 1.00 0.00 C ATOM 92 SG CYS A 7 5.986 -1.465 5.270 1.00 0.00 S ATOM 0 H CYS A 7 1.948 -1.068 6.331 1.00 0.00 H new ATOM 0 HA CYS A 7 3.994 -3.195 6.349 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.655 -1.159 4.748 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.149 -0.135 6.082 1.00 0.00 H new ATOM 0 HG CYS A 7 6.430 -0.553 4.458 1.00 0.00 H new ATOM 97 N ASP A 8 5.005 -2.981 8.558 1.00 0.00 N ATOM 98 CA ASP A 8 5.650 -2.840 9.899 1.00 0.00 C ATOM 99 C ASP A 8 7.115 -2.416 9.738 1.00 0.00 C ATOM 100 O ASP A 8 7.782 -2.080 10.696 1.00 0.00 O ATOM 101 CB ASP A 8 5.563 -4.227 10.547 1.00 0.00 C ATOM 102 CG ASP A 8 6.207 -5.269 9.630 1.00 0.00 C ATOM 103 OD1 ASP A 8 6.887 -4.870 8.698 1.00 0.00 O ATOM 104 OD2 ASP A 8 6.012 -6.449 9.876 1.00 0.00 O ATOM 0 H ASP A 8 5.109 -3.896 8.119 1.00 0.00 H new ATOM 0 HA ASP A 8 5.159 -2.081 10.508 1.00 0.00 H new ATOM 0 HB2 ASP A 8 6.067 -4.219 11.514 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.521 -4.487 10.733 1.00 0.00 H new ATOM 109 N THR A 9 7.618 -2.413 8.530 1.00 0.00 N ATOM 110 CA THR A 9 9.030 -1.996 8.308 1.00 0.00 C ATOM 111 C THR A 9 9.220 -0.526 8.683 1.00 0.00 C ATOM 112 O THR A 9 10.183 -0.153 9.323 1.00 0.00 O ATOM 113 CB THR A 9 9.268 -2.195 6.813 1.00 0.00 C ATOM 114 OG1 THR A 9 9.184 -3.578 6.498 1.00 0.00 O ATOM 115 CG2 THR A 9 10.647 -1.651 6.439 1.00 0.00 C ATOM 0 H THR A 9 7.109 -2.682 7.688 1.00 0.00 H new ATOM 0 HA THR A 9 9.727 -2.571 8.918 1.00 0.00 H new ATOM 0 HB THR A 9 8.509 -1.656 6.246 1.00 0.00 H new ATOM 0 HG1 THR A 9 9.335 -3.705 5.538 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.817 -1.793 5.372 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.695 -0.588 6.676 1.00 0.00 H new ATOM 0 HG23 THR A 9 11.413 -2.183 7.002 1.00 0.00 H new ATOM 123 N CYS A 10 8.311 0.312 8.274 1.00 0.00 N ATOM 124 CA CYS A 10 8.435 1.763 8.586 1.00 0.00 C ATOM 125 C CYS A 10 7.186 2.275 9.318 1.00 0.00 C ATOM 126 O CYS A 10 6.934 3.462 9.377 1.00 0.00 O ATOM 127 CB CYS A 10 8.601 2.429 7.219 1.00 0.00 C ATOM 128 SG CYS A 10 7.005 2.470 6.378 1.00 0.00 S ATOM 0 H CYS A 10 7.484 0.054 7.735 1.00 0.00 H new ATOM 0 HA CYS A 10 9.271 1.981 9.251 1.00 0.00 H new ATOM 0 HB2 CYS A 10 8.988 3.441 7.339 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.327 1.879 6.620 1.00 0.00 H new ATOM 0 HG CYS A 10 7.138 2.003 5.172 1.00 0.00 H new ATOM 133 N LEU A 11 6.414 1.386 9.888 1.00 0.00 N ATOM 134 CA LEU A 11 5.190 1.805 10.641 1.00 0.00 C ATOM 135 C LEU A 11 4.246 2.632 9.765 1.00 0.00 C ATOM 136 O LEU A 11 3.820 3.706 10.136 1.00 0.00 O ATOM 137 CB LEU A 11 5.703 2.648 11.810 1.00 0.00 C ATOM 138 CG LEU A 11 6.572 1.786 12.725 1.00 0.00 C ATOM 139 CD1 LEU A 11 7.162 2.659 13.832 1.00 0.00 C ATOM 140 CD2 LEU A 11 5.713 0.681 13.346 1.00 0.00 C ATOM 0 H LEU A 11 6.579 0.380 9.865 1.00 0.00 H new ATOM 0 HA LEU A 11 4.618 0.939 10.973 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.280 3.494 11.435 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.863 3.058 12.371 1.00 0.00 H new ATOM 0 HG LEU A 11 7.380 1.337 12.148 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.782 2.047 14.486 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.770 3.447 13.388 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.355 3.106 14.412 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.330 0.064 13.999 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.907 1.130 13.926 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.290 0.061 12.555 1.00 0.00 H new ATOM 152 N VAL A 12 3.897 2.126 8.619 1.00 0.00 N ATOM 153 CA VAL A 12 2.955 2.863 7.727 1.00 0.00 C ATOM 154 C VAL A 12 1.793 1.947 7.339 1.00 0.00 C ATOM 155 O VAL A 12 1.986 0.806 6.967 1.00 0.00 O ATOM 156 CB VAL A 12 3.775 3.260 6.501 1.00 0.00 C ATOM 157 CG1 VAL A 12 2.836 3.703 5.379 1.00 0.00 C ATOM 158 CG2 VAL A 12 4.691 4.428 6.874 1.00 0.00 C ATOM 0 H VAL A 12 4.223 1.230 8.257 1.00 0.00 H new ATOM 0 HA VAL A 12 2.525 3.740 8.210 1.00 0.00 H new ATOM 0 HB VAL A 12 4.368 2.409 6.166 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.422 3.986 4.505 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.168 2.882 5.118 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.247 4.557 5.713 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.281 4.719 6.005 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.087 5.274 7.202 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.358 4.124 7.680 1.00 0.00 H new ATOM 168 N GLN A 13 0.587 2.431 7.438 1.00 0.00 N ATOM 169 CA GLN A 13 -0.589 1.582 7.092 1.00 0.00 C ATOM 170 C GLN A 13 -0.999 1.797 5.633 1.00 0.00 C ATOM 171 O GLN A 13 -1.068 2.912 5.156 1.00 0.00 O ATOM 172 CB GLN A 13 -1.705 2.054 8.022 1.00 0.00 C ATOM 173 CG GLN A 13 -1.339 1.748 9.476 1.00 0.00 C ATOM 174 CD GLN A 13 -2.444 2.265 10.399 1.00 0.00 C ATOM 175 OE1 GLN A 13 -2.743 3.442 10.408 1.00 0.00 O ATOM 176 NE2 GLN A 13 -3.064 1.426 11.183 1.00 0.00 N ATOM 0 H GLN A 13 0.363 3.378 7.744 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.370 0.521 7.209 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.866 3.125 7.896 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.640 1.559 7.762 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.210 0.674 9.612 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.389 2.218 9.730 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.812 0.438 11.174 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.801 1.758 11.805 1.00 0.00 H new ATOM 185 N ASN A 14 -1.294 0.740 4.924 1.00 0.00 N ATOM 186 CA ASN A 14 -1.723 0.901 3.502 1.00 0.00 C ATOM 187 C ASN A 14 -3.060 0.192 3.287 1.00 0.00 C ATOM 188 O ASN A 14 -3.227 -0.956 3.646 1.00 0.00 O ATOM 189 CB ASN A 14 -0.636 0.246 2.636 1.00 0.00 C ATOM 190 CG ASN A 14 0.728 0.870 2.934 1.00 0.00 C ATOM 191 OD1 ASN A 14 1.050 1.136 4.073 1.00 0.00 O ATOM 192 ND2 ASN A 14 1.552 1.117 1.951 1.00 0.00 N ATOM 0 H ASN A 14 -1.257 -0.221 5.264 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.849 1.952 3.241 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.603 -0.826 2.831 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.878 0.371 1.581 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.464 1.533 2.142 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.284 0.894 0.992 1.00 0.00 H new ATOM 199 N LYS A 15 -4.009 0.859 2.697 1.00 0.00 N ATOM 200 CA LYS A 15 -5.327 0.208 2.457 1.00 0.00 C ATOM 201 C LYS A 15 -5.181 -0.886 1.400 1.00 0.00 C ATOM 202 O LYS A 15 -4.179 -0.958 0.712 1.00 0.00 O ATOM 203 CB LYS A 15 -6.238 1.325 1.946 1.00 0.00 C ATOM 204 CG LYS A 15 -6.624 2.239 3.108 1.00 0.00 C ATOM 205 CD LYS A 15 -7.599 3.309 2.614 1.00 0.00 C ATOM 206 CE LYS A 15 -7.324 4.631 3.338 1.00 0.00 C ATOM 207 NZ LYS A 15 -8.599 4.957 4.031 1.00 0.00 N ATOM 0 H LYS A 15 -3.932 1.822 2.371 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.727 -0.261 3.356 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.729 1.899 1.172 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.133 0.900 1.491 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.082 1.656 3.907 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.734 2.709 3.526 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.492 3.443 1.538 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.626 2.991 2.795 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.503 4.530 4.048 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.044 5.416 2.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.493 5.851 4.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.361 5.053 3.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.837 4.195 4.698 1.00 0.00 H new ATOM 221 N PRO A 16 -6.194 -1.697 1.299 1.00 0.00 N ATOM 222 CA PRO A 16 -6.185 -2.800 0.309 1.00 0.00 C ATOM 223 C PRO A 16 -5.866 -2.244 -1.083 1.00 0.00 C ATOM 224 O PRO A 16 -5.178 -2.864 -1.870 1.00 0.00 O ATOM 225 CB PRO A 16 -7.610 -3.349 0.372 1.00 0.00 C ATOM 226 CG PRO A 16 -8.122 -2.950 1.719 1.00 0.00 C ATOM 227 CD PRO A 16 -7.425 -1.670 2.094 1.00 0.00 C ATOM 0 HA PRO A 16 -5.437 -3.566 0.513 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.228 -2.933 -0.424 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.621 -4.432 0.251 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.202 -2.808 1.694 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.920 -3.729 2.454 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.035 -0.798 1.858 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -7.211 -1.629 3.162 1.00 0.00 H new ATOM 235 N GLU A 17 -6.351 -1.073 -1.386 1.00 0.00 N ATOM 236 CA GLU A 17 -6.069 -0.466 -2.716 1.00 0.00 C ATOM 237 C GLU A 17 -4.593 -0.075 -2.806 1.00 0.00 C ATOM 238 O GLU A 17 -3.972 -0.178 -3.845 1.00 0.00 O ATOM 239 CB GLU A 17 -6.961 0.771 -2.774 1.00 0.00 C ATOM 240 CG GLU A 17 -8.425 0.332 -2.830 1.00 0.00 C ATOM 241 CD GLU A 17 -9.328 1.563 -2.752 1.00 0.00 C ATOM 242 OE1 GLU A 17 -8.796 2.654 -2.635 1.00 0.00 O ATOM 243 OE2 GLU A 17 -10.535 1.394 -2.812 1.00 0.00 O ATOM 0 H GLU A 17 -6.933 -0.508 -0.767 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.267 -1.149 -3.542 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.790 1.399 -1.899 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.715 1.371 -3.650 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.617 -0.215 -3.753 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.644 -0.346 -2.006 1.00 0.00 H new ATOM 250 N ALA A 18 -4.025 0.372 -1.720 1.00 0.00 N ATOM 251 CA ALA A 18 -2.588 0.768 -1.740 1.00 0.00 C ATOM 252 C ALA A 18 -1.713 -0.434 -2.114 1.00 0.00 C ATOM 253 O ALA A 18 -2.010 -1.564 -1.772 1.00 0.00 O ATOM 254 CB ALA A 18 -2.288 1.235 -0.315 1.00 0.00 C ATOM 0 H ALA A 18 -4.493 0.480 -0.820 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.382 1.547 -2.474 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.245 1.545 -0.246 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.934 2.076 -0.064 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.471 0.417 0.382 1.00 0.00 H new ATOM 260 N VAL A 19 -0.636 -0.198 -2.815 1.00 0.00 N ATOM 261 CA VAL A 19 0.268 -1.312 -3.220 1.00 0.00 C ATOM 262 C VAL A 19 1.664 -0.755 -3.506 1.00 0.00 C ATOM 263 O VAL A 19 2.445 -1.335 -4.232 1.00 0.00 O ATOM 264 CB VAL A 19 -0.356 -1.886 -4.491 1.00 0.00 C ATOM 265 CG1 VAL A 19 -1.416 -2.922 -4.108 1.00 0.00 C ATOM 266 CG2 VAL A 19 -1.010 -0.756 -5.293 1.00 0.00 C ATOM 0 H VAL A 19 -0.342 0.728 -3.127 1.00 0.00 H new ATOM 0 HA VAL A 19 0.374 -2.073 -2.447 1.00 0.00 H new ATOM 0 HB VAL A 19 0.416 -2.360 -5.098 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.865 -3.335 -5.012 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.951 -3.724 -3.535 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.189 -2.446 -3.504 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.456 -1.164 -6.200 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.785 -0.283 -4.690 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.256 -0.016 -5.561 1.00 0.00 H new ATOM 276 N LYS A 20 1.973 0.373 -2.934 1.00 0.00 N ATOM 277 CA LYS A 20 3.303 0.995 -3.151 1.00 0.00 C ATOM 278 C LYS A 20 3.580 1.944 -1.988 1.00 0.00 C ATOM 279 O LYS A 20 3.465 3.149 -2.102 1.00 0.00 O ATOM 280 CB LYS A 20 3.177 1.757 -4.470 1.00 0.00 C ATOM 281 CG LYS A 20 4.563 2.151 -4.979 1.00 0.00 C ATOM 282 CD LYS A 20 4.428 2.845 -6.337 1.00 0.00 C ATOM 283 CE LYS A 20 5.815 3.239 -6.851 1.00 0.00 C ATOM 284 NZ LYS A 20 5.568 3.935 -8.145 1.00 0.00 N ATOM 0 H LYS A 20 1.351 0.896 -2.317 1.00 0.00 H new ATOM 0 HA LYS A 20 4.121 0.276 -3.197 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.671 1.138 -5.211 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.566 2.648 -4.328 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.049 2.816 -4.265 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.194 1.267 -5.071 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.940 2.180 -7.050 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.798 3.730 -6.244 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.326 3.892 -6.144 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.447 2.362 -6.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.475 4.234 -8.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.087 3.287 -8.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.970 4.770 -7.982 1.00 0.00 H new ATOM 298 N CYS A 21 3.909 1.389 -0.860 1.00 0.00 N ATOM 299 CA CYS A 21 4.163 2.215 0.356 1.00 0.00 C ATOM 300 C CYS A 21 5.045 3.426 0.026 1.00 0.00 C ATOM 301 O CYS A 21 6.075 3.318 -0.596 1.00 0.00 O ATOM 302 CB CYS A 21 4.878 1.271 1.332 1.00 0.00 C ATOM 303 SG CYS A 21 4.861 1.979 2.996 1.00 0.00 S ATOM 0 H CYS A 21 4.015 0.384 -0.723 1.00 0.00 H new ATOM 0 HA CYS A 21 3.240 2.617 0.774 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.387 0.298 1.336 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.906 1.108 1.007 1.00 0.00 H new ATOM 0 HG CYS A 21 5.466 1.173 3.817 1.00 0.00 H new ATOM 308 N VAL A 22 4.625 4.590 0.427 1.00 0.00 N ATOM 309 CA VAL A 22 5.416 5.823 0.132 1.00 0.00 C ATOM 310 C VAL A 22 6.750 5.831 0.887 1.00 0.00 C ATOM 311 O VAL A 22 7.777 6.200 0.351 1.00 0.00 O ATOM 312 CB VAL A 22 4.541 6.970 0.632 1.00 0.00 C ATOM 313 CG1 VAL A 22 5.295 8.290 0.495 1.00 0.00 C ATOM 314 CG2 VAL A 22 3.253 7.040 -0.188 1.00 0.00 C ATOM 0 H VAL A 22 3.763 4.746 0.950 1.00 0.00 H new ATOM 0 HA VAL A 22 5.658 5.895 -0.928 1.00 0.00 H new ATOM 0 HB VAL A 22 4.295 6.795 1.679 1.00 0.00 H new ATOM 0 HG11 VAL A 22 4.667 9.106 0.853 1.00 0.00 H new ATOM 0 HG12 VAL A 22 6.210 8.250 1.086 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.547 8.458 -0.552 1.00 0.00 H new ATOM 0 HG21 VAL A 22 2.635 7.861 0.175 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.498 7.207 -1.237 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.707 6.102 -0.088 1.00 0.00 H new ATOM 324 N ALA A 23 6.731 5.466 2.137 1.00 0.00 N ATOM 325 CA ALA A 23 7.983 5.498 2.950 1.00 0.00 C ATOM 326 C ALA A 23 9.054 4.554 2.400 1.00 0.00 C ATOM 327 O ALA A 23 10.222 4.885 2.379 1.00 0.00 O ATOM 328 CB ALA A 23 7.548 5.063 4.349 1.00 0.00 C ATOM 0 H ALA A 23 5.901 5.145 2.635 1.00 0.00 H new ATOM 0 HA ALA A 23 8.437 6.489 2.938 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.412 5.059 5.014 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.800 5.758 4.730 1.00 0.00 H new ATOM 0 HB3 ALA A 23 7.121 4.061 4.302 1.00 0.00 H new ATOM 334 N CYS A 24 8.685 3.384 1.969 1.00 0.00 N ATOM 335 CA CYS A 24 9.721 2.442 1.442 1.00 0.00 C ATOM 336 C CYS A 24 9.141 1.522 0.364 1.00 0.00 C ATOM 337 O CYS A 24 9.653 0.448 0.120 1.00 0.00 O ATOM 338 CB CYS A 24 10.159 1.633 2.661 1.00 0.00 C ATOM 339 SG CYS A 24 8.790 0.580 3.203 1.00 0.00 S ATOM 0 H CYS A 24 7.726 3.037 1.956 1.00 0.00 H new ATOM 0 HA CYS A 24 10.549 2.971 0.971 1.00 0.00 H new ATOM 0 HB2 CYS A 24 11.027 1.022 2.414 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.460 2.302 3.467 1.00 0.00 H new ATOM 0 HG CYS A 24 9.159 -0.112 4.239 1.00 0.00 H new ATOM 344 N GLU A 25 8.090 1.950 -0.285 1.00 0.00 N ATOM 345 CA GLU A 25 7.452 1.129 -1.369 1.00 0.00 C ATOM 346 C GLU A 25 7.471 -0.371 -1.055 1.00 0.00 C ATOM 347 O GLU A 25 8.437 -1.060 -1.316 1.00 0.00 O ATOM 348 CB GLU A 25 8.278 1.426 -2.625 1.00 0.00 C ATOM 349 CG GLU A 25 7.757 0.584 -3.790 1.00 0.00 C ATOM 350 CD GLU A 25 8.522 0.942 -5.067 1.00 0.00 C ATOM 351 OE1 GLU A 25 9.159 1.983 -5.080 1.00 0.00 O ATOM 352 OE2 GLU A 25 8.459 0.170 -6.009 1.00 0.00 O ATOM 0 H GLU A 25 7.636 2.847 -0.110 1.00 0.00 H new ATOM 0 HA GLU A 25 6.399 1.386 -1.484 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.215 2.486 -2.872 1.00 0.00 H new ATOM 0 HB3 GLU A 25 9.329 1.203 -2.443 1.00 0.00 H new ATOM 0 HG2 GLU A 25 7.877 -0.476 -3.568 1.00 0.00 H new ATOM 0 HG3 GLU A 25 6.691 0.761 -3.931 1.00 0.00 H new ATOM 359 N THR A 26 6.399 -0.880 -0.516 1.00 0.00 N ATOM 360 CA THR A 26 6.332 -2.337 -0.206 1.00 0.00 C ATOM 361 C THR A 26 5.832 -3.103 -1.426 1.00 0.00 C ATOM 362 O THR A 26 5.099 -2.568 -2.234 1.00 0.00 O ATOM 363 CB THR A 26 5.327 -2.454 0.939 1.00 0.00 C ATOM 364 OG1 THR A 26 4.153 -1.730 0.604 1.00 0.00 O ATOM 365 CG2 THR A 26 5.939 -1.887 2.216 1.00 0.00 C ATOM 0 H THR A 26 5.562 -0.348 -0.275 1.00 0.00 H new ATOM 0 HA THR A 26 7.305 -2.749 0.062 1.00 0.00 H new ATOM 0 HB THR A 26 5.074 -3.502 1.101 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.364 -2.275 0.805 1.00 0.00 H new ATOM 0 HG21 THR A 26 5.221 -1.971 3.032 1.00 0.00 H new ATOM 0 HG22 THR A 26 6.840 -2.446 2.467 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.193 -0.838 2.063 1.00 0.00 H new