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=-0.00183 (180deg=-0.00183) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 176:sc= -1.89! USER MOD Single : A 8 ASN :FLIP amide:sc= 1.08 F(o=-0.34,f=1.1) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.178 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot -76:sc= -1.78! USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.790 2.219 5.821 1.00 0.00 N ATOM 2 CA SER A 1 3.131 2.751 6.180 1.00 0.00 C ATOM 3 C SER A 1 2.684 4.090 5.603 1.00 0.00 C ATOM 4 O SER A 1 2.471 4.096 4.411 1.00 0.00 O ATOM 5 CB SER A 1 4.231 2.094 5.313 1.00 0.00 C ATOM 6 OG SER A 1 5.448 2.642 5.800 1.00 0.00 O ATOM 0 H3 SER A 1 1.728 1.219 6.099 1.00 0.00 H new ATOM 0 HA SER A 1 3.543 2.670 7.186 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.218 1.009 5.412 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.090 2.320 4.256 1.00 0.00 H new ATOM 0 HG SER A 1 6.200 2.268 5.295 1.00 0.00 H new ATOM 12 N TRP A 2 2.545 5.140 6.382 1.00 0.00 N ATOM 13 CA TRP A 2 2.082 6.465 5.838 1.00 0.00 C ATOM 14 C TRP A 2 1.839 6.526 4.299 1.00 0.00 C ATOM 15 O TRP A 2 0.693 6.673 3.943 1.00 0.00 O ATOM 16 CB TRP A 2 3.104 7.614 6.280 1.00 0.00 C ATOM 17 CG TRP A 2 3.063 8.704 5.187 1.00 0.00 C ATOM 18 CD1 TRP A 2 1.920 9.296 4.717 1.00 0.00 C ATOM 19 CD2 TRP A 2 4.117 9.162 4.488 1.00 0.00 C ATOM 20 NE1 TRP A 2 2.365 10.071 3.754 1.00 0.00 N ATOM 21 CE2 TRP A 2 3.669 10.060 3.537 1.00 0.00 C ATOM 22 CE3 TRP A 2 5.478 8.871 4.569 1.00 0.00 C ATOM 23 CZ2 TRP A 2 4.571 10.653 2.670 1.00 0.00 C ATOM 24 CZ3 TRP A 2 6.380 9.473 3.700 1.00 0.00 C ATOM 25 CH2 TRP A 2 5.926 10.370 2.745 1.00 0.00 C ATOM 0 H TRP A 2 2.735 5.137 7.384 1.00 0.00 H new ATOM 0 HA TRP A 2 1.095 6.619 6.274 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.822 8.028 7.248 1.00 0.00 H new ATOM 0 HB3 TRP A 2 4.112 7.213 6.386 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.903 9.159 5.055 1.00 0.00 H new ATOM 0 HE1 TRP A 2 1.735 10.653 3.201 1.00 0.00 H new ATOM 0 HE3 TRP A 2 5.834 8.173 5.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.213 11.347 1.924 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.433 9.243 3.768 1.00 0.00 H new ATOM 0 HH2 TRP A 2 6.621 10.843 2.067 1.00 0.00 H new ATOM 36 N PRO A 3 2.826 6.423 3.428 1.00 0.00 N ATOM 37 CA PRO A 3 2.613 6.629 1.984 1.00 0.00 C ATOM 38 C PRO A 3 2.382 5.366 1.136 1.00 0.00 C ATOM 39 O PRO A 3 1.978 5.496 0.000 1.00 0.00 O ATOM 40 CB PRO A 3 3.846 7.373 1.566 1.00 0.00 C ATOM 41 CG PRO A 3 4.971 6.704 2.402 1.00 0.00 C ATOM 42 CD PRO A 3 4.268 6.141 3.677 1.00 0.00 C ATOM 0 HA PRO A 3 1.677 7.161 1.812 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.030 7.277 0.496 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.765 8.438 1.781 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.457 5.908 1.839 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.744 7.425 2.667 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.453 5.074 3.800 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.623 6.633 4.582 1.00 0.00 H new ATOM 50 N VAL A 4 2.639 4.202 1.675 1.00 0.00 N ATOM 51 CA VAL A 4 2.444 2.934 0.893 1.00 0.00 C ATOM 52 C VAL A 4 1.716 1.827 1.674 1.00 0.00 C ATOM 53 O VAL A 4 1.620 1.873 2.885 1.00 0.00 O ATOM 54 CB VAL A 4 3.845 2.399 0.454 1.00 0.00 C ATOM 55 CG1 VAL A 4 3.741 1.453 -0.771 1.00 0.00 C ATOM 56 CG2 VAL A 4 4.835 3.556 0.190 1.00 0.00 C ATOM 0 H VAL A 4 2.978 4.070 2.628 1.00 0.00 H new ATOM 0 HA VAL A 4 1.813 3.183 0.040 1.00 0.00 H new ATOM 0 HB VAL A 4 4.239 1.812 1.283 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.736 1.102 -1.045 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.112 0.599 -0.519 1.00 0.00 H new ATOM 0 HG13 VAL A 4 3.302 1.992 -1.611 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.799 3.148 -0.113 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.446 4.194 -0.603 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.960 4.143 1.100 1.00 0.00 H new ATOM 66 N CYS A 5 1.231 0.865 0.926 1.00 0.00 N ATOM 67 CA CYS A 5 0.510 -0.309 1.522 1.00 0.00 C ATOM 68 C CYS A 5 1.602 -1.401 1.711 1.00 0.00 C ATOM 69 O CYS A 5 2.269 -1.814 0.776 1.00 0.00 O ATOM 70 CB CYS A 5 -0.577 -0.749 0.546 1.00 0.00 C ATOM 71 SG CYS A 5 -2.117 0.196 0.451 1.00 0.00 S ATOM 0 H CYS A 5 1.305 0.842 -0.091 1.00 0.00 H new ATOM 0 HA CYS A 5 0.022 -0.093 2.472 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.137 -0.760 -0.451 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.839 -1.779 0.790 1.00 0.00 H new ATOM 76 N THR A 6 1.711 -1.826 2.950 1.00 0.00 N ATOM 77 CA THR A 6 2.706 -2.855 3.391 1.00 0.00 C ATOM 78 C THR A 6 2.120 -4.107 4.048 1.00 0.00 C ATOM 79 O THR A 6 0.948 -4.157 4.349 1.00 0.00 O ATOM 80 CB THR A 6 3.670 -2.110 4.360 1.00 0.00 C ATOM 81 OG1 THR A 6 4.505 -3.078 4.966 1.00 0.00 O ATOM 82 CG2 THR A 6 2.892 -1.491 5.550 1.00 0.00 C ATOM 0 H THR A 6 1.120 -1.482 3.707 1.00 0.00 H new ATOM 0 HA THR A 6 3.204 -3.259 2.510 1.00 0.00 H new ATOM 0 HB THR A 6 4.200 -1.348 3.788 1.00 0.00 H new ATOM 0 HG1 THR A 6 5.167 -2.630 5.533 1.00 0.00 H new ATOM 0 HG21 THR A 6 3.589 -0.976 6.212 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.157 -0.780 5.173 1.00 0.00 H new ATOM 0 HG23 THR A 6 2.383 -2.281 6.102 1.00 0.00 H new ATOM 90 N ARG A 7 2.994 -5.066 4.237 1.00 0.00 N ATOM 91 CA ARG A 7 2.630 -6.362 4.875 1.00 0.00 C ATOM 92 C ARG A 7 3.722 -6.614 5.922 1.00 0.00 C ATOM 93 O ARG A 7 4.858 -6.883 5.583 1.00 0.00 O ATOM 94 CB ARG A 7 2.616 -7.510 3.828 1.00 0.00 C ATOM 95 CG ARG A 7 1.883 -8.770 4.416 1.00 0.00 C ATOM 96 CD ARG A 7 2.674 -9.483 5.542 1.00 0.00 C ATOM 97 NE ARG A 7 1.788 -10.522 6.151 1.00 0.00 N ATOM 98 CZ ARG A 7 2.185 -11.760 6.269 1.00 0.00 C ATOM 99 NH1 ARG A 7 2.007 -12.582 5.271 1.00 0.00 N ATOM 100 NH2 ARG A 7 2.747 -12.135 7.385 1.00 0.00 N ATOM 0 H ARG A 7 3.975 -4.997 3.965 1.00 0.00 H new ATOM 0 HA ARG A 7 1.634 -6.327 5.316 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.113 -7.178 2.920 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.637 -7.771 3.549 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.911 -8.465 4.804 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.696 -9.480 3.610 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.577 -9.942 5.140 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.991 -8.764 6.297 1.00 0.00 H new ATOM 0 HE ARG A 7 0.859 -10.259 6.479 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.563 -12.254 4.413 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.312 -13.552 5.349 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.869 -11.465 8.145 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.064 -13.098 7.498 1.00 0.00 H new ATOM 114 N ASN A 8 3.327 -6.515 7.166 1.00 0.00 N ATOM 115 CA ASN A 8 4.241 -6.729 8.337 1.00 0.00 C ATOM 116 C ASN A 8 5.613 -6.043 8.144 1.00 0.00 C ATOM 117 O ASN A 8 6.650 -6.541 8.538 1.00 0.00 O ATOM 118 CB ASN A 8 4.366 -8.256 8.505 1.00 0.00 C ATOM 119 CG ASN A 8 4.885 -8.683 9.883 1.00 0.00 C ATOM 120 OD1 ASN A 8 4.143 -9.500 10.577 1.00 0.00 O flip ATOM 121 ND2 ASN A 8 5.942 -8.300 10.340 1.00 0.00 N flip ATOM 0 H ASN A 8 2.369 -6.285 7.431 1.00 0.00 H new ATOM 0 HA ASN A 8 3.834 -6.271 9.238 1.00 0.00 H new ATOM 0 HB2 ASN A 8 3.391 -8.712 8.336 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.036 -8.644 7.738 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.528 -7.661 9.803 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.244 -8.617 11.261 1.00 0.00 H new ATOM 128 N GLY A 9 5.543 -4.897 7.518 1.00 0.00 N ATOM 129 CA GLY A 9 6.754 -4.069 7.235 1.00 0.00 C ATOM 130 C GLY A 9 7.344 -4.254 5.830 1.00 0.00 C ATOM 131 O GLY A 9 8.535 -4.088 5.646 1.00 0.00 O ATOM 0 H GLY A 9 4.671 -4.489 7.181 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.499 -3.018 7.372 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.521 -4.309 7.971 1.00 0.00 H new ATOM 135 N LEU A 10 6.505 -4.590 4.885 1.00 0.00 N ATOM 136 CA LEU A 10 6.929 -4.803 3.478 1.00 0.00 C ATOM 137 C LEU A 10 5.961 -4.031 2.552 1.00 0.00 C ATOM 138 O LEU A 10 5.041 -4.640 2.046 1.00 0.00 O ATOM 139 CB LEU A 10 6.896 -6.322 3.220 1.00 0.00 C ATOM 140 CG LEU A 10 7.911 -7.068 4.146 1.00 0.00 C ATOM 141 CD1 LEU A 10 7.712 -8.593 4.021 1.00 0.00 C ATOM 142 CD2 LEU A 10 9.372 -6.728 3.742 1.00 0.00 C ATOM 0 H LEU A 10 5.507 -4.729 5.042 1.00 0.00 H new ATOM 0 HA LEU A 10 7.936 -4.433 3.282 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.890 -6.703 3.396 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.135 -6.523 2.176 1.00 0.00 H new ATOM 0 HG LEU A 10 7.733 -6.747 5.172 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.422 -9.107 4.669 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.696 -8.853 4.318 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.877 -8.898 2.988 1.00 0.00 H new ATOM 0 HD21 LEU A 10 10.063 -7.257 4.398 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.545 -7.034 2.710 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.534 -5.654 3.834 1.00 0.00 H new ATOM 154 N PRO A 11 6.151 -2.739 2.353 1.00 0.00 N ATOM 155 CA PRO A 11 5.436 -1.953 1.291 1.00 0.00 C ATOM 156 C PRO A 11 5.562 -2.634 -0.081 1.00 0.00 C ATOM 157 O PRO A 11 6.422 -2.295 -0.874 1.00 0.00 O ATOM 158 CB PRO A 11 6.080 -0.552 1.389 1.00 0.00 C ATOM 159 CG PRO A 11 7.457 -0.837 2.039 1.00 0.00 C ATOM 160 CD PRO A 11 7.097 -1.872 3.113 1.00 0.00 C ATOM 0 HA PRO A 11 4.356 -1.887 1.427 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.186 -0.089 0.408 1.00 0.00 H new ATOM 0 HB3 PRO A 11 5.480 0.125 1.998 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.174 -1.230 1.319 1.00 0.00 H new ATOM 0 HG3 PRO A 11 7.898 0.062 2.470 1.00 0.00 H new ATOM 0 HD2 PRO A 11 7.969 -2.422 3.467 1.00 0.00 H new ATOM 0 HD3 PRO A 11 6.631 -1.417 3.987 1.00 0.00 H new ATOM 168 N VAL A 12 4.685 -3.584 -0.302 1.00 0.00 N ATOM 169 CA VAL A 12 4.690 -4.346 -1.592 1.00 0.00 C ATOM 170 C VAL A 12 3.272 -4.760 -2.035 1.00 0.00 C ATOM 171 O VAL A 12 3.060 -5.847 -2.540 1.00 0.00 O ATOM 172 CB VAL A 12 5.638 -5.593 -1.392 1.00 0.00 C ATOM 173 CG1 VAL A 12 5.027 -6.682 -0.466 1.00 0.00 C ATOM 174 CG2 VAL A 12 6.031 -6.211 -2.759 1.00 0.00 C ATOM 0 H VAL A 12 3.962 -3.866 0.360 1.00 0.00 H new ATOM 0 HA VAL A 12 5.061 -3.713 -2.398 1.00 0.00 H new ATOM 0 HB VAL A 12 6.532 -5.219 -0.893 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.727 -7.512 -0.369 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.832 -6.255 0.518 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.093 -7.044 -0.897 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.684 -7.068 -2.596 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.132 -6.534 -3.284 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.553 -5.466 -3.359 1.00 0.00 H new ATOM 184 N CYS A 13 2.326 -3.879 -1.841 1.00 0.00 N ATOM 185 CA CYS A 13 0.920 -4.191 -2.247 1.00 0.00 C ATOM 186 C CYS A 13 0.668 -3.638 -3.655 1.00 0.00 C ATOM 187 O CYS A 13 0.000 -4.274 -4.447 1.00 0.00 O ATOM 188 CB CYS A 13 -0.020 -3.561 -1.241 1.00 0.00 C ATOM 189 SG CYS A 13 -0.005 -4.273 0.424 1.00 0.00 S ATOM 0 H CYS A 13 2.463 -2.960 -1.421 1.00 0.00 H new ATOM 0 HA CYS A 13 0.751 -5.268 -2.266 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.223 -2.501 -1.162 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.035 -3.627 -1.633 1.00 0.00 H new ATOM 194 N GLY A 14 1.209 -2.473 -3.921 1.00 0.00 N ATOM 195 CA GLY A 14 1.045 -1.825 -5.253 1.00 0.00 C ATOM 196 C GLY A 14 0.439 -0.427 -5.137 1.00 0.00 C ATOM 197 O GLY A 14 0.836 0.480 -5.843 1.00 0.00 O ATOM 0 H GLY A 14 1.767 -1.937 -3.256 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.015 -1.760 -5.747 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.407 -2.446 -5.882 1.00 0.00 H new ATOM 201 N GLU A 15 -0.506 -0.305 -4.241 1.00 0.00 N ATOM 202 CA GLU A 15 -1.194 0.996 -4.013 1.00 0.00 C ATOM 203 C GLU A 15 -0.496 1.759 -2.882 1.00 0.00 C ATOM 204 O GLU A 15 0.344 1.238 -2.168 1.00 0.00 O ATOM 205 CB GLU A 15 -2.674 0.693 -3.663 1.00 0.00 C ATOM 206 CG GLU A 15 -3.516 1.971 -3.349 1.00 0.00 C ATOM 207 CD GLU A 15 -4.998 1.655 -3.032 1.00 0.00 C ATOM 208 OE1 GLU A 15 -5.403 0.509 -3.151 1.00 0.00 O ATOM 209 OE2 GLU A 15 -5.662 2.615 -2.678 1.00 0.00 O ATOM 0 H GLU A 15 -0.834 -1.068 -3.648 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.153 1.623 -4.903 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.134 0.160 -4.495 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.706 0.026 -2.801 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.072 2.493 -2.501 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.469 2.649 -4.201 1.00 0.00 H new ATOM 216 N THR A 16 -0.893 2.997 -2.772 1.00 0.00 N ATOM 217 CA THR A 16 -0.329 3.905 -1.732 1.00 0.00 C ATOM 218 C THR A 16 -1.404 4.439 -0.783 1.00 0.00 C ATOM 219 O THR A 16 -2.583 4.326 -1.057 1.00 0.00 O ATOM 220 CB THR A 16 0.378 5.072 -2.440 1.00 0.00 C ATOM 221 OG1 THR A 16 -0.570 5.599 -3.359 1.00 0.00 O ATOM 222 CG2 THR A 16 1.578 4.600 -3.281 1.00 0.00 C ATOM 0 H THR A 16 -1.598 3.426 -3.371 1.00 0.00 H new ATOM 0 HA THR A 16 0.375 3.339 -1.122 1.00 0.00 H new ATOM 0 HB THR A 16 0.733 5.782 -1.692 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.173 6.353 -3.842 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.046 5.459 -3.762 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.304 4.107 -2.635 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.235 3.900 -4.043 1.00 0.00 H new ATOM 230 N CYS A 17 -0.955 5.010 0.309 1.00 0.00 N ATOM 231 CA CYS A 17 -1.914 5.568 1.313 1.00 0.00 C ATOM 232 C CYS A 17 -1.409 6.867 1.946 1.00 0.00 C ATOM 233 O CYS A 17 -1.602 7.075 3.120 1.00 0.00 O ATOM 234 CB CYS A 17 -2.133 4.467 2.370 1.00 0.00 C ATOM 235 SG CYS A 17 -0.670 3.764 3.172 1.00 0.00 S ATOM 0 H CYS A 17 0.031 5.113 0.548 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.852 5.838 0.828 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.779 4.874 3.148 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.680 3.652 1.896 1.00 0.00 H new ATOM 240 N VAL A 18 -0.800 7.706 1.150 1.00 0.00 N ATOM 241 CA VAL A 18 -0.232 9.022 1.592 1.00 0.00 C ATOM 242 C VAL A 18 -1.113 9.842 2.544 1.00 0.00 C ATOM 243 O VAL A 18 -0.601 10.617 3.330 1.00 0.00 O ATOM 244 CB VAL A 18 0.104 9.816 0.293 1.00 0.00 C ATOM 245 CG1 VAL A 18 0.754 11.168 0.635 1.00 0.00 C ATOM 246 CG2 VAL A 18 1.128 9.012 -0.548 1.00 0.00 C ATOM 0 H VAL A 18 -0.665 7.523 0.156 1.00 0.00 H new ATOM 0 HA VAL A 18 0.651 8.823 2.200 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.824 9.976 -0.256 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.980 11.706 -0.286 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.067 11.759 1.241 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.675 10.998 1.192 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.365 9.564 -1.457 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.038 8.861 0.033 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.702 8.044 -0.812 1.00 0.00 H new ATOM 256 N GLY A 19 -2.400 9.642 2.449 1.00 0.00 N ATOM 257 CA GLY A 19 -3.351 10.394 3.327 1.00 0.00 C ATOM 258 C GLY A 19 -3.840 9.632 4.573 1.00 0.00 C ATOM 259 O GLY A 19 -4.726 10.102 5.259 1.00 0.00 O ATOM 0 H GLY A 19 -2.838 8.988 1.800 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.868 11.316 3.651 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.219 10.681 2.733 1.00 0.00 H new ATOM 263 N GLY A 20 -3.255 8.490 4.832 1.00 0.00 N ATOM 264 CA GLY A 20 -3.627 7.652 6.004 1.00 0.00 C ATOM 265 C GLY A 20 -4.768 6.702 5.620 1.00 0.00 C ATOM 266 O GLY A 20 -5.742 6.574 6.335 1.00 0.00 O ATOM 0 H GLY A 20 -2.511 8.095 4.258 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.763 7.080 6.343 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.934 8.287 6.835 1.00 0.00 H new ATOM 270 N THR A 21 -4.595 6.072 4.486 1.00 0.00 N ATOM 271 CA THR A 21 -5.594 5.108 3.938 1.00 0.00 C ATOM 272 C THR A 21 -4.938 3.734 3.652 1.00 0.00 C ATOM 273 O THR A 21 -4.111 3.294 4.424 1.00 0.00 O ATOM 274 CB THR A 21 -6.181 5.770 2.661 1.00 0.00 C ATOM 275 OG1 THR A 21 -5.062 6.026 1.822 1.00 0.00 O ATOM 276 CG2 THR A 21 -6.777 7.161 2.954 1.00 0.00 C ATOM 0 H THR A 21 -3.771 6.192 3.897 1.00 0.00 H new ATOM 0 HA THR A 21 -6.392 4.901 4.651 1.00 0.00 H new ATOM 0 HB THR A 21 -6.951 5.121 2.244 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.366 6.446 0.990 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.176 7.587 2.033 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.578 7.067 3.687 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.999 7.814 3.349 1.00 0.00 H new ATOM 284 N CYS A 22 -5.353 3.134 2.558 1.00 0.00 N ATOM 285 CA CYS A 22 -4.928 1.810 1.990 1.00 0.00 C ATOM 286 C CYS A 22 -6.141 0.869 2.014 1.00 0.00 C ATOM 287 O CYS A 22 -6.684 0.553 0.976 1.00 0.00 O ATOM 288 CB CYS A 22 -3.792 1.140 2.800 1.00 0.00 C ATOM 289 SG CYS A 22 -3.175 -0.394 2.069 1.00 0.00 S ATOM 0 H CYS A 22 -6.060 3.574 1.968 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.555 1.991 0.982 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.965 1.843 2.896 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.152 0.931 3.807 1.00 0.00 H new ATOM 294 N ASN A 23 -6.519 0.474 3.209 1.00 0.00 N ATOM 295 CA ASN A 23 -7.670 -0.443 3.491 1.00 0.00 C ATOM 296 C ASN A 23 -7.914 -1.453 2.357 1.00 0.00 C ATOM 297 O ASN A 23 -9.000 -1.604 1.832 1.00 0.00 O ATOM 298 CB ASN A 23 -8.937 0.450 3.743 1.00 0.00 C ATOM 299 CG ASN A 23 -9.604 0.037 5.064 1.00 0.00 C ATOM 300 OD1 ASN A 23 -9.066 0.247 6.133 1.00 0.00 O ATOM 301 ND2 ASN A 23 -10.769 -0.550 5.043 1.00 0.00 N ATOM 0 H ASN A 23 -6.038 0.775 4.057 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.443 -1.045 4.371 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.652 1.501 3.781 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.641 0.341 2.918 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.217 -0.826 5.917 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.232 -0.732 4.153 1.00 0.00 H new ATOM 308 N THR A 24 -6.831 -2.110 2.039 1.00 0.00 N ATOM 309 CA THR A 24 -6.823 -3.157 0.958 1.00 0.00 C ATOM 310 C THR A 24 -6.560 -4.559 1.541 1.00 0.00 C ATOM 311 O THR A 24 -6.126 -4.668 2.672 1.00 0.00 O ATOM 312 CB THR A 24 -5.717 -2.834 -0.082 1.00 0.00 C ATOM 313 OG1 THR A 24 -4.680 -2.172 0.629 1.00 0.00 O ATOM 314 CG2 THR A 24 -6.184 -1.880 -1.169 1.00 0.00 C ATOM 0 H THR A 24 -5.927 -1.966 2.490 1.00 0.00 H new ATOM 0 HA THR A 24 -7.803 -3.150 0.482 1.00 0.00 H new ATOM 0 HB THR A 24 -5.412 -3.765 -0.560 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.951 -1.250 0.819 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.366 -1.693 -1.865 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.023 -2.323 -1.706 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.498 -0.939 -0.717 1.00 0.00 H new ATOM 322 N PRO A 25 -6.815 -5.598 0.764 1.00 0.00 N ATOM 323 CA PRO A 25 -6.580 -7.011 1.189 1.00 0.00 C ATOM 324 C PRO A 25 -5.178 -7.186 1.781 1.00 0.00 C ATOM 325 O PRO A 25 -4.212 -6.735 1.199 1.00 0.00 O ATOM 326 CB PRO A 25 -6.834 -7.819 -0.089 1.00 0.00 C ATOM 327 CG PRO A 25 -7.934 -6.977 -0.774 1.00 0.00 C ATOM 328 CD PRO A 25 -7.373 -5.551 -0.622 1.00 0.00 C ATOM 0 HA PRO A 25 -7.233 -7.346 1.995 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -5.939 -7.903 -0.705 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -7.169 -8.833 0.127 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -8.071 -7.254 -1.819 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -8.901 -7.091 -0.285 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -6.607 -5.330 -1.365 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -8.148 -4.792 -0.727 1.00 0.00 H new ATOM 336 N GLY A 26 -5.140 -7.847 2.913 1.00 0.00 N ATOM 337 CA GLY A 26 -3.875 -8.124 3.670 1.00 0.00 C ATOM 338 C GLY A 26 -2.817 -7.006 3.581 1.00 0.00 C ATOM 339 O GLY A 26 -1.632 -7.280 3.598 1.00 0.00 O ATOM 0 H GLY A 26 -5.974 -8.223 3.364 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.123 -8.289 4.718 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.438 -9.050 3.296 1.00 0.00 H new ATOM 343 N CYS A 27 -3.286 -5.781 3.489 1.00 0.00 N ATOM 344 CA CYS A 27 -2.386 -4.601 3.400 1.00 0.00 C ATOM 345 C CYS A 27 -2.707 -3.589 4.500 1.00 0.00 C ATOM 346 O CYS A 27 -3.848 -3.265 4.771 1.00 0.00 O ATOM 347 CB CYS A 27 -2.571 -4.006 2.015 1.00 0.00 C ATOM 348 SG CYS A 27 -1.871 -5.004 0.677 1.00 0.00 S ATOM 0 H CYS A 27 -4.280 -5.553 3.472 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.345 -4.890 3.547 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.636 -3.868 1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.113 -3.017 1.993 1.00 0.00 H new ATOM 353 N THR A 28 -1.634 -3.133 5.081 1.00 0.00 N ATOM 354 CA THR A 28 -1.643 -2.139 6.188 1.00 0.00 C ATOM 355 C THR A 28 -0.970 -0.902 5.640 1.00 0.00 C ATOM 356 O THR A 28 -0.419 -0.950 4.564 1.00 0.00 O ATOM 357 CB THR A 28 -0.862 -2.733 7.347 1.00 0.00 C ATOM 358 OG1 THR A 28 -1.694 -3.730 7.923 1.00 0.00 O ATOM 359 CG2 THR A 28 -0.491 -1.735 8.444 1.00 0.00 C ATOM 0 H THR A 28 -0.695 -3.430 4.814 1.00 0.00 H new ATOM 0 HA THR A 28 -2.643 -1.890 6.544 1.00 0.00 H new ATOM 0 HB THR A 28 0.081 -3.109 6.951 1.00 0.00 H new ATOM 0 HG1 THR A 28 -1.230 -4.146 8.679 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.064 -2.248 9.230 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.126 -0.942 8.021 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.399 -1.302 8.865 1.00 0.00 H new ATOM 367 N CYS A 29 -1.015 0.170 6.379 1.00 0.00 N ATOM 368 CA CYS A 29 -0.370 1.401 5.871 1.00 0.00 C ATOM 369 C CYS A 29 0.853 1.869 6.652 1.00 0.00 C ATOM 370 O CYS A 29 0.912 1.897 7.866 1.00 0.00 O ATOM 371 CB CYS A 29 -1.404 2.520 5.861 1.00 0.00 C ATOM 372 SG CYS A 29 -0.876 4.104 5.155 1.00 0.00 S ATOM 0 H CYS A 29 -1.461 0.244 7.293 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.003 1.155 4.874 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.276 2.173 5.307 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.727 2.695 6.887 1.00 0.00 H new