USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 NoAdj-H: A 1 SER H1 : A 1 SER N : A 29 CYS C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 29 CYS C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= -0.0171 (180deg=-0.0171) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -140:sc= 0.564 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN :FLIP amide:sc=-0.00632 F(o=-1.5,f=-0.0063) USER MOD Single : A 24 THR OG1 : rot 91:sc= 0.61 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.334 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.925 2.313 6.190 1.00 0.00 N ATOM 2 CA SER A 1 3.199 2.968 6.629 1.00 0.00 C ATOM 3 C SER A 1 2.694 4.267 6.003 1.00 0.00 C ATOM 4 O SER A 1 2.530 4.228 4.806 1.00 0.00 O ATOM 5 CB SER A 1 4.391 2.368 5.863 1.00 0.00 C ATOM 6 OG SER A 1 5.517 3.071 6.373 1.00 0.00 O ATOM 0 H3 SER A 1 1.929 1.315 6.482 1.00 0.00 H new ATOM 0 HA SER A 1 3.548 2.948 7.661 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.478 1.295 6.037 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.286 2.509 4.787 1.00 0.00 H new ATOM 0 HG SER A 1 6.331 2.746 5.935 1.00 0.00 H new ATOM 12 N TRP A 2 2.468 5.334 6.743 1.00 0.00 N ATOM 13 CA TRP A 2 1.940 6.611 6.141 1.00 0.00 C ATOM 14 C TRP A 2 1.693 6.589 4.602 1.00 0.00 C ATOM 15 O TRP A 2 0.534 6.605 4.263 1.00 0.00 O ATOM 16 CB TRP A 2 2.897 7.838 6.527 1.00 0.00 C ATOM 17 CG TRP A 2 2.751 8.894 5.406 1.00 0.00 C ATOM 18 CD1 TRP A 2 1.566 9.389 4.937 1.00 0.00 C ATOM 19 CD2 TRP A 2 3.756 9.414 4.677 1.00 0.00 C ATOM 20 NE1 TRP A 2 1.935 10.171 3.947 1.00 0.00 N ATOM 21 CE2 TRP A 2 3.237 10.252 3.708 1.00 0.00 C ATOM 22 CE3 TRP A 2 5.131 9.218 4.756 1.00 0.00 C ATOM 23 CZ2 TRP A 2 4.094 10.879 2.819 1.00 0.00 C ATOM 24 CZ3 TRP A 2 5.981 9.852 3.866 1.00 0.00 C ATOM 25 CH2 TRP A 2 5.466 10.690 2.889 1.00 0.00 C ATOM 0 H TRP A 2 2.628 5.375 7.749 1.00 0.00 H new ATOM 0 HA TRP A 2 0.948 6.732 6.577 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.615 8.258 7.492 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.932 7.508 6.613 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.567 9.186 5.294 1.00 0.00 H new ATOM 0 HE1 TRP A 2 1.255 10.689 3.391 1.00 0.00 H new ATOM 0 HE3 TRP A 2 5.538 8.567 5.516 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 3.686 11.527 2.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.047 9.693 3.933 1.00 0.00 H new ATOM 0 HH2 TRP A 2 6.124 11.188 2.192 1.00 0.00 H new ATOM 36 N PRO A 3 2.664 6.550 3.708 1.00 0.00 N ATOM 37 CA PRO A 3 2.404 6.737 2.263 1.00 0.00 C ATOM 38 C PRO A 3 2.299 5.445 1.425 1.00 0.00 C ATOM 39 O PRO A 3 2.020 5.537 0.248 1.00 0.00 O ATOM 40 CB PRO A 3 3.549 7.594 1.826 1.00 0.00 C ATOM 41 CG PRO A 3 4.746 6.983 2.622 1.00 0.00 C ATOM 42 CD PRO A 3 4.123 6.369 3.921 1.00 0.00 C ATOM 0 HA PRO A 3 1.420 7.177 2.104 1.00 0.00 H new ATOM 0 HB2 PRO A 3 3.708 7.542 0.749 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.389 8.643 2.074 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.258 6.220 2.035 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.485 7.747 2.865 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.387 5.318 4.037 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.467 6.885 4.817 1.00 0.00 H new ATOM 50 N VAL A 4 2.522 4.300 2.021 1.00 0.00 N ATOM 51 CA VAL A 4 2.449 3.004 1.260 1.00 0.00 C ATOM 52 C VAL A 4 1.736 1.849 2.002 1.00 0.00 C ATOM 53 O VAL A 4 1.622 1.866 3.212 1.00 0.00 O ATOM 54 CB VAL A 4 3.895 2.526 0.916 1.00 0.00 C ATOM 55 CG1 VAL A 4 3.887 1.708 -0.395 1.00 0.00 C ATOM 56 CG2 VAL A 4 4.905 3.700 0.845 1.00 0.00 C ATOM 0 H VAL A 4 2.754 4.202 3.010 1.00 0.00 H new ATOM 0 HA VAL A 4 1.854 3.226 0.374 1.00 0.00 H new ATOM 0 HB VAL A 4 4.232 1.882 1.728 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.901 1.380 -0.625 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.242 0.838 -0.277 1.00 0.00 H new ATOM 0 HG13 VAL A 4 3.513 2.329 -1.209 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.895 3.314 0.603 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.591 4.404 0.074 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.940 4.209 1.808 1.00 0.00 H new ATOM 66 N CYS A 5 1.296 0.886 1.223 1.00 0.00 N ATOM 67 CA CYS A 5 0.589 -0.340 1.739 1.00 0.00 C ATOM 68 C CYS A 5 1.681 -1.449 1.823 1.00 0.00 C ATOM 69 O CYS A 5 2.249 -1.878 0.827 1.00 0.00 O ATOM 70 CB CYS A 5 -0.498 -0.724 0.741 1.00 0.00 C ATOM 71 SG CYS A 5 -1.824 0.441 0.334 1.00 0.00 S ATOM 0 H CYS A 5 1.402 0.899 0.209 1.00 0.00 H new ATOM 0 HA CYS A 5 0.118 -0.186 2.710 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.000 -0.984 -0.193 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.971 -1.633 1.114 1.00 0.00 H new ATOM 76 N THR A 6 1.914 -1.895 3.035 1.00 0.00 N ATOM 77 CA THR A 6 2.951 -2.943 3.277 1.00 0.00 C ATOM 78 C THR A 6 2.374 -4.224 3.838 1.00 0.00 C ATOM 79 O THR A 6 1.200 -4.321 4.109 1.00 0.00 O ATOM 80 CB THR A 6 4.049 -2.408 4.294 1.00 0.00 C ATOM 81 OG1 THR A 6 3.708 -2.832 5.610 1.00 0.00 O ATOM 82 CG2 THR A 6 3.999 -0.897 4.520 1.00 0.00 C ATOM 0 H THR A 6 1.426 -1.574 3.871 1.00 0.00 H new ATOM 0 HA THR A 6 3.392 -3.162 2.304 1.00 0.00 H new ATOM 0 HB THR A 6 4.992 -2.755 3.871 1.00 0.00 H new ATOM 0 HG1 THR A 6 3.892 -2.108 6.245 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.778 -0.609 5.226 1.00 0.00 H new ATOM 0 HG22 THR A 6 4.159 -0.382 3.573 1.00 0.00 H new ATOM 0 HG23 THR A 6 3.024 -0.621 4.923 1.00 0.00 H new ATOM 90 N ARG A 7 3.271 -5.153 3.990 1.00 0.00 N ATOM 91 CA ARG A 7 2.940 -6.487 4.533 1.00 0.00 C ATOM 92 C ARG A 7 3.945 -6.582 5.692 1.00 0.00 C ATOM 93 O ARG A 7 5.041 -7.092 5.551 1.00 0.00 O ATOM 94 CB ARG A 7 3.179 -7.551 3.442 1.00 0.00 C ATOM 95 CG ARG A 7 2.491 -8.866 3.878 1.00 0.00 C ATOM 96 CD ARG A 7 2.729 -9.961 2.801 1.00 0.00 C ATOM 97 NE ARG A 7 1.873 -11.176 3.039 1.00 0.00 N ATOM 98 CZ ARG A 7 1.015 -11.236 4.026 1.00 0.00 C ATOM 99 NH1 ARG A 7 -0.180 -10.741 3.854 1.00 0.00 N ATOM 100 NH2 ARG A 7 1.376 -11.786 5.153 1.00 0.00 N ATOM 0 H ARG A 7 4.255 -5.033 3.750 1.00 0.00 H new ATOM 0 HA ARG A 7 1.909 -6.638 4.853 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.777 -7.212 2.488 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.247 -7.712 3.298 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.887 -9.194 4.839 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.422 -8.701 4.014 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.513 -9.552 1.814 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.780 -10.251 2.804 1.00 0.00 H new ATOM 0 HE ARG A 7 1.964 -11.976 2.413 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.432 -10.316 2.962 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.862 -10.779 4.612 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.318 -12.163 5.258 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.716 -11.839 5.929 1.00 0.00 H new ATOM 114 N ASN A 8 3.514 -6.042 6.808 1.00 0.00 N ATOM 115 CA ASN A 8 4.319 -6.015 8.069 1.00 0.00 C ATOM 116 C ASN A 8 5.706 -5.402 7.842 1.00 0.00 C ATOM 117 O ASN A 8 6.723 -5.966 8.204 1.00 0.00 O ATOM 118 CB ASN A 8 4.429 -7.459 8.610 1.00 0.00 C ATOM 119 CG ASN A 8 3.042 -7.948 9.066 1.00 0.00 C ATOM 120 OD1 ASN A 8 2.446 -7.396 9.970 1.00 0.00 O ATOM 121 ND2 ASN A 8 2.490 -8.973 8.472 1.00 0.00 N ATOM 0 H ASN A 8 2.598 -5.601 6.897 1.00 0.00 H new ATOM 0 HA ASN A 8 3.818 -5.383 8.802 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.822 -8.119 7.836 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.130 -7.493 9.444 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.570 -9.300 8.769 1.00 0.00 H new ATOM 0 HD22 ASN A 8 2.979 -9.446 7.712 1.00 0.00 H new ATOM 128 N GLY A 9 5.681 -4.244 7.227 1.00 0.00 N ATOM 129 CA GLY A 9 6.943 -3.511 6.939 1.00 0.00 C ATOM 130 C GLY A 9 7.405 -3.548 5.479 1.00 0.00 C ATOM 131 O GLY A 9 8.250 -2.756 5.110 1.00 0.00 O ATOM 0 H GLY A 9 4.831 -3.776 6.912 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.815 -2.470 7.236 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.735 -3.925 7.564 1.00 0.00 H new ATOM 135 N LEU A 10 6.859 -4.440 4.686 1.00 0.00 N ATOM 136 CA LEU A 10 7.280 -4.529 3.253 1.00 0.00 C ATOM 137 C LEU A 10 6.213 -4.052 2.244 1.00 0.00 C ATOM 138 O LEU A 10 5.239 -4.753 2.059 1.00 0.00 O ATOM 139 CB LEU A 10 7.655 -5.995 2.998 1.00 0.00 C ATOM 140 CG LEU A 10 8.893 -6.390 3.857 1.00 0.00 C ATOM 141 CD1 LEU A 10 9.115 -7.912 3.751 1.00 0.00 C ATOM 142 CD2 LEU A 10 10.169 -5.667 3.341 1.00 0.00 C ATOM 0 H LEU A 10 6.142 -5.108 4.969 1.00 0.00 H new ATOM 0 HA LEU A 10 8.119 -3.852 3.094 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.812 -6.642 3.242 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.874 -6.143 1.941 1.00 0.00 H new ATOM 0 HG LEU A 10 8.708 -6.098 4.891 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.980 -8.196 4.350 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.232 -8.435 4.118 1.00 0.00 H new ATOM 0 HD13 LEU A 10 9.290 -8.183 2.710 1.00 0.00 H new ATOM 0 HD21 LEU A 10 11.023 -5.955 3.953 1.00 0.00 H new ATOM 0 HD22 LEU A 10 10.353 -5.950 2.305 1.00 0.00 H new ATOM 0 HD23 LEU A 10 10.026 -4.588 3.403 1.00 0.00 H new ATOM 154 N PRO A 11 6.391 -2.898 1.618 1.00 0.00 N ATOM 155 CA PRO A 11 5.524 -2.453 0.480 1.00 0.00 C ATOM 156 C PRO A 11 5.397 -3.590 -0.535 1.00 0.00 C ATOM 157 O PRO A 11 6.295 -3.819 -1.323 1.00 0.00 O ATOM 158 CB PRO A 11 6.222 -1.191 -0.048 1.00 0.00 C ATOM 159 CG PRO A 11 7.667 -1.293 0.497 1.00 0.00 C ATOM 160 CD PRO A 11 7.454 -1.883 1.892 1.00 0.00 C ATOM 0 HA PRO A 11 4.495 -2.216 0.749 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.210 -1.157 -1.137 1.00 0.00 H new ATOM 0 HB3 PRO A 11 5.727 -0.286 0.305 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.291 -1.936 -0.124 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.155 -0.319 0.538 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.362 -2.335 2.291 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.130 -1.131 2.612 1.00 0.00 H new ATOM 168 N VAL A 12 4.278 -4.268 -0.470 1.00 0.00 N ATOM 169 CA VAL A 12 4.043 -5.422 -1.406 1.00 0.00 C ATOM 170 C VAL A 12 2.645 -5.388 -2.042 1.00 0.00 C ATOM 171 O VAL A 12 2.290 -6.282 -2.786 1.00 0.00 O ATOM 172 CB VAL A 12 4.324 -6.734 -0.555 1.00 0.00 C ATOM 173 CG1 VAL A 12 3.974 -8.044 -1.319 1.00 0.00 C ATOM 174 CG2 VAL A 12 5.853 -6.821 -0.257 1.00 0.00 C ATOM 0 H VAL A 12 3.519 -4.078 0.184 1.00 0.00 H new ATOM 0 HA VAL A 12 4.711 -5.380 -2.267 1.00 0.00 H new ATOM 0 HB VAL A 12 3.705 -6.657 0.339 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.188 -8.904 -0.684 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.916 -8.041 -1.581 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.572 -8.106 -2.228 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.059 -7.718 0.327 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.405 -6.864 -1.196 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.164 -5.941 0.306 1.00 0.00 H new ATOM 184 N CYS A 13 1.887 -4.360 -1.754 1.00 0.00 N ATOM 185 CA CYS A 13 0.514 -4.266 -2.342 1.00 0.00 C ATOM 186 C CYS A 13 0.619 -3.555 -3.694 1.00 0.00 C ATOM 187 O CYS A 13 0.045 -4.002 -4.668 1.00 0.00 O ATOM 188 CB CYS A 13 -0.399 -3.479 -1.392 1.00 0.00 C ATOM 189 SG CYS A 13 -1.847 -4.349 -0.743 1.00 0.00 S ATOM 0 H CYS A 13 2.155 -3.588 -1.143 1.00 0.00 H new ATOM 0 HA CYS A 13 0.089 -5.260 -2.482 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.201 -3.141 -0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.745 -2.587 -1.915 1.00 0.00 H new ATOM 194 N GLY A 14 1.349 -2.467 -3.707 1.00 0.00 N ATOM 195 CA GLY A 14 1.538 -1.676 -4.954 1.00 0.00 C ATOM 196 C GLY A 14 0.787 -0.347 -4.857 1.00 0.00 C ATOM 197 O GLY A 14 1.055 0.570 -5.608 1.00 0.00 O ATOM 0 H GLY A 14 1.829 -2.090 -2.889 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.600 -1.491 -5.118 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.177 -2.244 -5.812 1.00 0.00 H new ATOM 201 N GLU A 15 -0.131 -0.293 -3.924 1.00 0.00 N ATOM 202 CA GLU A 15 -0.949 0.930 -3.702 1.00 0.00 C ATOM 203 C GLU A 15 -0.324 1.749 -2.574 1.00 0.00 C ATOM 204 O GLU A 15 0.540 1.286 -1.851 1.00 0.00 O ATOM 205 CB GLU A 15 -2.393 0.488 -3.341 1.00 0.00 C ATOM 206 CG GLU A 15 -3.306 1.694 -3.003 1.00 0.00 C ATOM 207 CD GLU A 15 -4.757 1.242 -2.760 1.00 0.00 C ATOM 208 OE1 GLU A 15 -5.301 0.595 -3.641 1.00 0.00 O ATOM 209 OE2 GLU A 15 -5.243 1.581 -1.695 1.00 0.00 O ATOM 0 H GLU A 15 -0.349 -1.066 -3.295 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.980 1.551 -4.597 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.821 -0.067 -4.176 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.361 -0.192 -2.489 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.927 2.203 -2.117 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.279 2.415 -3.820 1.00 0.00 H new ATOM 216 N THR A 16 -0.806 2.959 -2.477 1.00 0.00 N ATOM 217 CA THR A 16 -0.311 3.902 -1.435 1.00 0.00 C ATOM 218 C THR A 16 -1.418 4.371 -0.492 1.00 0.00 C ATOM 219 O THR A 16 -2.590 4.187 -0.760 1.00 0.00 O ATOM 220 CB THR A 16 0.326 5.115 -2.131 1.00 0.00 C ATOM 221 OG1 THR A 16 -0.657 5.632 -3.020 1.00 0.00 O ATOM 222 CG2 THR A 16 1.514 4.686 -3.009 1.00 0.00 C ATOM 0 H THR A 16 -1.532 3.338 -3.085 1.00 0.00 H new ATOM 0 HA THR A 16 0.421 3.374 -0.825 1.00 0.00 H new ATOM 0 HB THR A 16 0.663 5.828 -1.379 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.296 6.413 -3.489 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.946 5.563 -3.490 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.269 4.203 -2.389 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.169 3.987 -3.771 1.00 0.00 H new ATOM 230 N CYS A 17 -0.996 4.969 0.593 1.00 0.00 N ATOM 231 CA CYS A 17 -1.972 5.477 1.603 1.00 0.00 C ATOM 232 C CYS A 17 -1.534 6.818 2.176 1.00 0.00 C ATOM 233 O CYS A 17 -1.659 7.019 3.364 1.00 0.00 O ATOM 234 CB CYS A 17 -2.098 4.388 2.706 1.00 0.00 C ATOM 235 SG CYS A 17 -0.583 3.746 3.461 1.00 0.00 S ATOM 0 H CYS A 17 -0.015 5.128 0.823 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.943 5.657 1.141 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.720 4.794 3.504 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.639 3.544 2.279 1.00 0.00 H new ATOM 240 N VAL A 18 -1.049 7.699 1.334 1.00 0.00 N ATOM 241 CA VAL A 18 -0.583 9.050 1.782 1.00 0.00 C ATOM 242 C VAL A 18 -1.618 9.691 2.711 1.00 0.00 C ATOM 243 O VAL A 18 -1.273 10.224 3.749 1.00 0.00 O ATOM 244 CB VAL A 18 -0.327 9.900 0.512 1.00 0.00 C ATOM 245 CG1 VAL A 18 0.193 11.285 0.926 1.00 0.00 C ATOM 246 CG2 VAL A 18 0.781 9.218 -0.339 1.00 0.00 C ATOM 0 H VAL A 18 -0.955 7.534 0.332 1.00 0.00 H new ATOM 0 HA VAL A 18 0.340 8.977 2.357 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.254 9.990 -0.055 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.375 11.887 0.035 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.549 11.780 1.553 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.123 11.173 1.484 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.968 9.810 -1.235 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.698 9.147 0.246 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.456 8.218 -0.626 1.00 0.00 H new ATOM 256 N GLY A 19 -2.858 9.616 2.293 1.00 0.00 N ATOM 257 CA GLY A 19 -3.994 10.186 3.092 1.00 0.00 C ATOM 258 C GLY A 19 -3.921 9.638 4.529 1.00 0.00 C ATOM 259 O GLY A 19 -4.245 10.301 5.494 1.00 0.00 O ATOM 0 H GLY A 19 -3.138 9.176 1.416 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.939 11.275 3.101 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.947 9.919 2.635 1.00 0.00 H new ATOM 263 N GLY A 20 -3.478 8.409 4.563 1.00 0.00 N ATOM 264 CA GLY A 20 -3.292 7.603 5.798 1.00 0.00 C ATOM 265 C GLY A 20 -4.081 6.286 5.781 1.00 0.00 C ATOM 266 O GLY A 20 -4.191 5.658 6.817 1.00 0.00 O ATOM 0 H GLY A 20 -3.221 7.901 3.717 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.232 7.383 5.925 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.601 8.194 6.660 1.00 0.00 H new ATOM 270 N THR A 21 -4.605 5.887 4.640 1.00 0.00 N ATOM 271 CA THR A 21 -5.384 4.615 4.559 1.00 0.00 C ATOM 272 C THR A 21 -5.156 3.862 3.241 1.00 0.00 C ATOM 273 O THR A 21 -4.898 4.470 2.220 1.00 0.00 O ATOM 274 CB THR A 21 -6.872 4.922 4.682 1.00 0.00 C ATOM 275 OG1 THR A 21 -7.175 5.866 3.659 1.00 0.00 O ATOM 276 CG2 THR A 21 -7.234 5.628 6.003 1.00 0.00 C ATOM 0 H THR A 21 -4.523 6.395 3.759 1.00 0.00 H new ATOM 0 HA THR A 21 -5.039 3.981 5.375 1.00 0.00 H new ATOM 0 HB THR A 21 -7.414 3.978 4.622 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.127 6.095 3.697 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.307 5.820 6.031 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.957 4.992 6.843 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.695 6.573 6.070 1.00 0.00 H new ATOM 284 N CYS A 22 -5.278 2.560 3.314 1.00 0.00 N ATOM 285 CA CYS A 22 -5.091 1.691 2.118 1.00 0.00 C ATOM 286 C CYS A 22 -6.456 1.041 1.842 1.00 0.00 C ATOM 287 O CYS A 22 -7.288 0.973 2.725 1.00 0.00 O ATOM 288 CB CYS A 22 -4.035 0.601 2.414 1.00 0.00 C ATOM 289 SG CYS A 22 -3.534 -0.407 0.999 1.00 0.00 S ATOM 0 H CYS A 22 -5.504 2.056 4.171 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.742 2.265 1.260 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.148 1.082 2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.428 -0.060 3.187 1.00 0.00 H new ATOM 294 N ASN A 23 -6.647 0.581 0.633 1.00 0.00 N ATOM 295 CA ASN A 23 -7.939 -0.071 0.240 1.00 0.00 C ATOM 296 C ASN A 23 -7.660 -1.512 -0.188 1.00 0.00 C ATOM 297 O ASN A 23 -8.292 -2.029 -1.091 1.00 0.00 O ATOM 298 CB ASN A 23 -8.558 0.725 -0.932 1.00 0.00 C ATOM 299 CG ASN A 23 -8.916 2.170 -0.545 1.00 0.00 C ATOM 300 OD1 ASN A 23 -8.878 2.555 0.702 1.00 0.00 O flip ATOM 301 ND2 ASN A 23 -9.242 2.975 -1.394 1.00 0.00 N flip ATOM 0 H ASN A 23 -5.953 0.629 -0.113 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.635 -0.079 1.079 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.857 0.740 -1.766 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.456 0.213 -1.279 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.278 2.696 -2.374 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.479 3.930 -1.127 1.00 0.00 H new ATOM 308 N THR A 24 -6.715 -2.124 0.480 1.00 0.00 N ATOM 309 CA THR A 24 -6.361 -3.534 0.143 1.00 0.00 C ATOM 310 C THR A 24 -6.304 -4.368 1.436 1.00 0.00 C ATOM 311 O THR A 24 -5.234 -4.561 1.982 1.00 0.00 O ATOM 312 CB THR A 24 -4.982 -3.548 -0.595 1.00 0.00 C ATOM 313 OG1 THR A 24 -4.927 -2.339 -1.349 1.00 0.00 O ATOM 314 CG2 THR A 24 -5.019 -4.642 -1.694 1.00 0.00 C ATOM 0 H THR A 24 -6.176 -1.710 1.241 1.00 0.00 H new ATOM 0 HA THR A 24 -7.114 -3.970 -0.513 1.00 0.00 H new ATOM 0 HB THR A 24 -4.172 -3.690 0.120 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.518 -1.633 -0.806 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.063 -4.664 -2.218 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.203 -5.613 -1.235 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.816 -4.419 -2.403 1.00 0.00 H new ATOM 322 N PRO A 25 -7.436 -4.845 1.917 1.00 0.00 N ATOM 323 CA PRO A 25 -7.489 -5.848 3.021 1.00 0.00 C ATOM 324 C PRO A 25 -6.358 -6.883 2.878 1.00 0.00 C ATOM 325 O PRO A 25 -6.368 -7.683 1.963 1.00 0.00 O ATOM 326 CB PRO A 25 -8.928 -6.423 2.919 1.00 0.00 C ATOM 327 CG PRO A 25 -9.460 -5.896 1.553 1.00 0.00 C ATOM 328 CD PRO A 25 -8.809 -4.515 1.447 1.00 0.00 C ATOM 0 HA PRO A 25 -7.316 -5.438 4.016 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -8.924 -7.513 2.950 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -9.551 -6.083 3.746 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -9.168 -6.545 0.727 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.548 -5.833 1.540 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -8.819 -4.125 0.429 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.299 -3.773 2.077 1.00 0.00 H new ATOM 336 N GLY A 26 -5.420 -6.820 3.792 1.00 0.00 N ATOM 337 CA GLY A 26 -4.255 -7.748 3.786 1.00 0.00 C ATOM 338 C GLY A 26 -2.981 -6.925 4.005 1.00 0.00 C ATOM 339 O GLY A 26 -2.032 -7.394 4.604 1.00 0.00 O ATOM 0 H GLY A 26 -5.417 -6.147 4.558 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.362 -8.497 4.571 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.202 -8.284 2.839 1.00 0.00 H new ATOM 343 N CYS A 27 -3.009 -5.713 3.506 1.00 0.00 N ATOM 344 CA CYS A 27 -1.853 -4.793 3.643 1.00 0.00 C ATOM 345 C CYS A 27 -2.222 -3.782 4.724 1.00 0.00 C ATOM 346 O CYS A 27 -3.377 -3.496 4.979 1.00 0.00 O ATOM 347 CB CYS A 27 -1.616 -4.125 2.292 1.00 0.00 C ATOM 348 SG CYS A 27 -1.179 -5.243 0.937 1.00 0.00 S ATOM 0 H CYS A 27 -3.804 -5.322 3.001 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.933 -5.304 3.929 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.517 -3.579 2.013 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.819 -3.390 2.405 1.00 0.00 H new ATOM 353 N THR A 28 -1.175 -3.285 5.313 1.00 0.00 N ATOM 354 CA THR A 28 -1.254 -2.282 6.410 1.00 0.00 C ATOM 355 C THR A 28 -0.657 -1.007 5.878 1.00 0.00 C ATOM 356 O THR A 28 -0.134 -1.007 4.785 1.00 0.00 O ATOM 357 CB THR A 28 -0.443 -2.797 7.604 1.00 0.00 C ATOM 358 OG1 THR A 28 -0.540 -1.803 8.614 1.00 0.00 O ATOM 359 CG2 THR A 28 1.070 -2.932 7.276 1.00 0.00 C ATOM 0 H THR A 28 -0.220 -3.546 5.066 1.00 0.00 H new ATOM 0 HA THR A 28 -2.280 -2.111 6.736 1.00 0.00 H new ATOM 0 HB THR A 28 -0.830 -3.774 7.891 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.036 -2.089 9.404 1.00 0.00 H new ATOM 0 HG21 THR A 28 1.601 -3.300 8.154 1.00 0.00 H new ATOM 0 HG22 THR A 28 1.202 -3.632 6.451 1.00 0.00 H new ATOM 0 HG23 THR A 28 1.469 -1.958 6.992 1.00 0.00 H new ATOM 367 N CYS A 29 -0.735 0.036 6.650 1.00 0.00 N ATOM 368 CA CYS A 29 -0.161 1.308 6.163 1.00 0.00 C ATOM 369 C CYS A 29 0.989 1.884 6.983 1.00 0.00 C ATOM 370 O CYS A 29 1.001 1.917 8.199 1.00 0.00 O ATOM 371 CB CYS A 29 -1.270 2.350 6.096 1.00 0.00 C ATOM 372 SG CYS A 29 -0.808 3.982 5.455 1.00 0.00 S ATOM 0 H CYS A 29 -1.162 0.062 7.576 1.00 0.00 H new ATOM 0 HA CYS A 29 0.268 1.070 5.189 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.073 1.954 5.475 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.677 2.480 7.099 1.00 0.00 H new TER 377 CYS A 29