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 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -50:sc= 0.0491 USER MOD Single : A 8 ASN : amide:sc= -0.285 K(o=-0.28,f=-2.2!) 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= -0.159 F(o=-3.6!,f=-0.16) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.125 1.917 6.105 1.00 0.00 N ATOM 2 CA SER A 1 2.349 2.318 6.863 1.00 0.00 C ATOM 3 C SER A 1 2.153 3.725 6.306 1.00 0.00 C ATOM 4 O SER A 1 2.232 3.820 5.101 1.00 0.00 O ATOM 5 CB SER A 1 3.592 1.633 6.268 1.00 0.00 C ATOM 6 OG SER A 1 4.636 2.013 7.148 1.00 0.00 O ATOM 0 H3 SER A 1 0.932 0.908 6.266 1.00 0.00 H new ATOM 0 HA SER A 1 2.468 2.141 7.932 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.474 0.550 6.231 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.785 1.968 5.249 1.00 0.00 H new ATOM 0 HG SER A 1 5.479 1.616 6.846 1.00 0.00 H new ATOM 12 N TRP A 2 1.919 4.737 7.110 1.00 0.00 N ATOM 13 CA TRP A 2 1.693 6.129 6.583 1.00 0.00 C ATOM 14 C TRP A 2 1.740 6.288 5.033 1.00 0.00 C ATOM 15 O TRP A 2 0.684 6.542 4.502 1.00 0.00 O ATOM 16 CB TRP A 2 2.718 7.155 7.260 1.00 0.00 C ATOM 17 CG TRP A 2 2.927 8.315 6.261 1.00 0.00 C ATOM 18 CD1 TRP A 2 1.926 9.021 5.643 1.00 0.00 C ATOM 19 CD2 TRP A 2 4.115 8.740 5.800 1.00 0.00 C ATOM 20 NE1 TRP A 2 2.587 9.826 4.841 1.00 0.00 N ATOM 21 CE2 TRP A 2 3.903 9.732 4.858 1.00 0.00 C ATOM 22 CE3 TRP A 2 5.414 8.341 6.100 1.00 0.00 C ATOM 23 CZ2 TRP A 2 4.986 10.309 4.219 1.00 0.00 C ATOM 24 CZ3 TRP A 2 6.496 8.927 5.457 1.00 0.00 C ATOM 25 CH2 TRP A 2 6.282 9.916 4.513 1.00 0.00 C ATOM 0 H TRP A 2 1.874 4.659 8.126 1.00 0.00 H new ATOM 0 HA TRP A 2 0.664 6.357 6.861 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.322 7.527 8.205 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.665 6.663 7.482 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.858 8.936 5.781 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.106 10.491 4.235 1.00 0.00 H new ATOM 0 HE3 TRP A 2 5.582 7.570 6.838 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.819 11.078 3.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.502 8.612 5.693 1.00 0.00 H new ATOM 0 HH2 TRP A 2 7.118 10.378 4.009 1.00 0.00 H new ATOM 36 N PRO A 3 2.849 6.158 4.328 1.00 0.00 N ATOM 37 CA PRO A 3 2.895 6.458 2.882 1.00 0.00 C ATOM 38 C PRO A 3 2.807 5.258 1.925 1.00 0.00 C ATOM 39 O PRO A 3 2.687 5.473 0.738 1.00 0.00 O ATOM 40 CB PRO A 3 4.187 7.197 2.751 1.00 0.00 C ATOM 41 CG PRO A 3 5.137 6.401 3.695 1.00 0.00 C ATOM 42 CD PRO A 3 4.210 5.759 4.779 1.00 0.00 C ATOM 0 HA PRO A 3 2.010 7.016 2.576 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.548 7.201 1.723 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.090 8.238 3.059 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.686 5.636 3.145 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.877 7.058 4.151 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.322 4.675 4.817 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.432 6.137 5.777 1.00 0.00 H new ATOM 50 N VAL A 4 2.869 4.049 2.425 1.00 0.00 N ATOM 51 CA VAL A 4 2.803 2.852 1.527 1.00 0.00 C ATOM 52 C VAL A 4 1.853 1.745 2.007 1.00 0.00 C ATOM 53 O VAL A 4 1.519 1.661 3.174 1.00 0.00 O ATOM 54 CB VAL A 4 4.234 2.250 1.398 1.00 0.00 C ATOM 55 CG1 VAL A 4 4.391 1.365 0.137 1.00 0.00 C ATOM 56 CG2 VAL A 4 5.322 3.337 1.468 1.00 0.00 C ATOM 0 H VAL A 4 2.963 3.838 3.418 1.00 0.00 H new ATOM 0 HA VAL A 4 2.408 3.206 0.575 1.00 0.00 H new ATOM 0 HB VAL A 4 4.373 1.596 2.259 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.406 0.970 0.094 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.681 0.539 0.182 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.196 1.963 -0.753 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.305 2.875 1.374 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.177 4.050 0.656 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.256 3.857 2.424 1.00 0.00 H new ATOM 66 N CYS A 5 1.463 0.938 1.052 1.00 0.00 N ATOM 67 CA CYS A 5 0.550 -0.227 1.313 1.00 0.00 C ATOM 68 C CYS A 5 1.582 -1.369 1.550 1.00 0.00 C ATOM 69 O CYS A 5 2.129 -1.922 0.609 1.00 0.00 O ATOM 70 CB CYS A 5 -0.292 -0.576 0.075 1.00 0.00 C ATOM 71 SG CYS A 5 -2.068 -0.250 -0.093 1.00 0.00 S ATOM 0 H CYS A 5 1.745 1.038 0.077 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.157 -0.046 2.122 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.187 -0.073 -0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.167 -1.647 -0.081 1.00 0.00 H new ATOM 76 N THR A 6 1.801 -1.701 2.795 1.00 0.00 N ATOM 77 CA THR A 6 2.794 -2.772 3.141 1.00 0.00 C ATOM 78 C THR A 6 2.207 -3.809 4.092 1.00 0.00 C ATOM 79 O THR A 6 1.028 -3.821 4.362 1.00 0.00 O ATOM 80 CB THR A 6 4.058 -2.145 3.836 1.00 0.00 C ATOM 81 OG1 THR A 6 3.666 -1.787 5.160 1.00 0.00 O ATOM 82 CG2 THR A 6 4.479 -0.793 3.269 1.00 0.00 C ATOM 0 H THR A 6 1.333 -1.276 3.596 1.00 0.00 H new ATOM 0 HA THR A 6 3.067 -3.257 2.204 1.00 0.00 H new ATOM 0 HB THR A 6 4.856 -2.879 3.722 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.838 -1.264 5.126 1.00 0.00 H new ATOM 0 HG21 THR A 6 5.357 -0.432 3.804 1.00 0.00 H new ATOM 0 HG22 THR A 6 4.717 -0.901 2.211 1.00 0.00 H new ATOM 0 HG23 THR A 6 3.664 -0.079 3.387 1.00 0.00 H new ATOM 90 N ARG A 7 3.083 -4.657 4.552 1.00 0.00 N ATOM 91 CA ARG A 7 2.715 -5.728 5.504 1.00 0.00 C ATOM 92 C ARG A 7 3.834 -5.618 6.533 1.00 0.00 C ATOM 93 O ARG A 7 4.828 -6.316 6.492 1.00 0.00 O ATOM 94 CB ARG A 7 2.693 -7.094 4.775 1.00 0.00 C ATOM 95 CG ARG A 7 2.398 -8.205 5.825 1.00 0.00 C ATOM 96 CD ARG A 7 1.571 -9.345 5.177 1.00 0.00 C ATOM 97 NE ARG A 7 0.104 -9.007 5.089 1.00 0.00 N ATOM 98 CZ ARG A 7 -0.443 -8.019 5.757 1.00 0.00 C ATOM 99 NH1 ARG A 7 -0.340 -6.795 5.317 1.00 0.00 N ATOM 100 NH2 ARG A 7 -1.084 -8.294 6.859 1.00 0.00 N ATOM 0 H ARG A 7 4.070 -4.647 4.295 1.00 0.00 H new ATOM 0 HA ARG A 7 1.725 -5.640 5.953 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.931 -7.096 3.996 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.649 -7.279 4.286 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.334 -8.602 6.218 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.852 -7.783 6.669 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.956 -9.547 4.177 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.697 -10.258 5.758 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.490 -9.572 4.482 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.166 -6.605 4.452 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.766 -6.028 5.838 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.151 -9.259 7.183 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.518 -7.544 7.397 1.00 0.00 H new ATOM 114 N ASN A 8 3.607 -4.687 7.428 1.00 0.00 N ATOM 115 CA ASN A 8 4.552 -4.381 8.542 1.00 0.00 C ATOM 116 C ASN A 8 5.954 -4.053 8.006 1.00 0.00 C ATOM 117 O ASN A 8 6.954 -4.502 8.538 1.00 0.00 O ATOM 118 CB ASN A 8 4.605 -5.597 9.493 1.00 0.00 C ATOM 119 CG ASN A 8 3.224 -5.879 10.104 1.00 0.00 C ATOM 120 OD1 ASN A 8 2.238 -6.045 9.411 1.00 0.00 O ATOM 121 ND2 ASN A 8 3.113 -5.948 11.403 1.00 0.00 N ATOM 0 H ASN A 8 2.770 -4.105 7.428 1.00 0.00 H new ATOM 0 HA ASN A 8 4.198 -3.503 9.083 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.951 -6.475 8.948 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.327 -5.410 10.288 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.206 -6.140 11.828 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.934 -5.810 11.993 1.00 0.00 H new ATOM 128 N GLY A 9 5.973 -3.268 6.953 1.00 0.00 N ATOM 129 CA GLY A 9 7.259 -2.860 6.325 1.00 0.00 C ATOM 130 C GLY A 9 7.517 -3.585 5.001 1.00 0.00 C ATOM 131 O GLY A 9 8.567 -3.408 4.418 1.00 0.00 O ATOM 0 H GLY A 9 5.139 -2.892 6.502 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.250 -1.784 6.151 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.078 -3.065 7.014 1.00 0.00 H new ATOM 135 N LEU A 10 6.564 -4.377 4.569 1.00 0.00 N ATOM 136 CA LEU A 10 6.699 -5.138 3.291 1.00 0.00 C ATOM 137 C LEU A 10 5.686 -4.668 2.216 1.00 0.00 C ATOM 138 O LEU A 10 4.610 -5.231 2.138 1.00 0.00 O ATOM 139 CB LEU A 10 6.501 -6.623 3.639 1.00 0.00 C ATOM 140 CG LEU A 10 7.656 -7.136 4.551 1.00 0.00 C ATOM 141 CD1 LEU A 10 7.325 -8.555 5.057 1.00 0.00 C ATOM 142 CD2 LEU A 10 8.985 -7.200 3.763 1.00 0.00 C ATOM 0 H LEU A 10 5.683 -4.529 5.060 1.00 0.00 H new ATOM 0 HA LEU A 10 7.682 -4.966 2.853 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.545 -6.758 4.145 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.464 -7.214 2.724 1.00 0.00 H new ATOM 0 HG LEU A 10 7.761 -6.446 5.388 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.134 -8.912 5.695 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.397 -8.530 5.628 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.210 -9.227 4.206 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.779 -7.560 4.417 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.875 -7.880 2.918 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.240 -6.205 3.398 1.00 0.00 H new ATOM 154 N PRO A 11 6.028 -3.665 1.421 1.00 0.00 N ATOM 155 CA PRO A 11 5.250 -3.283 0.197 1.00 0.00 C ATOM 156 C PRO A 11 4.790 -4.544 -0.541 1.00 0.00 C ATOM 157 O PRO A 11 5.600 -5.292 -1.055 1.00 0.00 O ATOM 158 CB PRO A 11 6.225 -2.376 -0.590 1.00 0.00 C ATOM 159 CG PRO A 11 7.603 -2.595 0.096 1.00 0.00 C ATOM 160 CD PRO A 11 7.222 -2.787 1.568 1.00 0.00 C ATOM 0 HA PRO A 11 4.321 -2.745 0.388 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.259 -2.651 -1.644 1.00 0.00 H new ATOM 0 HB3 PRO A 11 5.920 -1.331 -0.543 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.121 -3.466 -0.305 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.264 -1.740 -0.043 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.017 -3.260 2.145 1.00 0.00 H new ATOM 0 HD3 PRO A 11 6.987 -1.845 2.063 1.00 0.00 H new ATOM 168 N VAL A 12 3.492 -4.725 -0.556 1.00 0.00 N ATOM 169 CA VAL A 12 2.901 -5.926 -1.229 1.00 0.00 C ATOM 170 C VAL A 12 1.831 -5.621 -2.288 1.00 0.00 C ATOM 171 O VAL A 12 1.559 -6.467 -3.120 1.00 0.00 O ATOM 172 CB VAL A 12 2.352 -6.835 -0.084 1.00 0.00 C ATOM 173 CG1 VAL A 12 1.221 -6.128 0.689 1.00 0.00 C ATOM 174 CG2 VAL A 12 1.867 -8.202 -0.623 1.00 0.00 C ATOM 0 H VAL A 12 2.814 -4.092 -0.131 1.00 0.00 H new ATOM 0 HA VAL A 12 3.676 -6.422 -1.814 1.00 0.00 H new ATOM 0 HB VAL A 12 3.177 -7.021 0.604 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.857 -6.783 1.481 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.601 -5.206 1.128 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.404 -5.895 0.006 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.492 -8.807 0.203 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.069 -8.045 -1.349 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.698 -8.719 -1.103 1.00 0.00 H new ATOM 184 N CYS A 13 1.259 -4.444 -2.245 1.00 0.00 N ATOM 185 CA CYS A 13 0.202 -4.098 -3.260 1.00 0.00 C ATOM 186 C CYS A 13 0.785 -3.314 -4.436 1.00 0.00 C ATOM 187 O CYS A 13 0.535 -3.654 -5.577 1.00 0.00 O ATOM 188 CB CYS A 13 -0.900 -3.268 -2.594 1.00 0.00 C ATOM 189 SG CYS A 13 -2.464 -4.103 -2.237 1.00 0.00 S ATOM 0 H CYS A 13 1.470 -3.714 -1.565 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.210 -5.031 -3.644 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.506 -2.874 -1.657 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.113 -2.413 -3.235 1.00 0.00 H new ATOM 194 N GLY A 14 1.536 -2.292 -4.118 1.00 0.00 N ATOM 195 CA GLY A 14 2.168 -1.443 -5.166 1.00 0.00 C ATOM 196 C GLY A 14 1.659 -0.007 -5.136 1.00 0.00 C ATOM 197 O GLY A 14 2.022 0.780 -5.990 1.00 0.00 O ATOM 0 H GLY A 14 1.740 -2.007 -3.160 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.249 -1.445 -5.028 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.971 -1.875 -6.147 1.00 0.00 H new ATOM 201 N GLU A 15 0.838 0.294 -4.161 1.00 0.00 N ATOM 202 CA GLU A 15 0.281 1.664 -4.030 1.00 0.00 C ATOM 203 C GLU A 15 0.730 2.335 -2.758 1.00 0.00 C ATOM 204 O GLU A 15 1.444 1.773 -1.947 1.00 0.00 O ATOM 205 CB GLU A 15 -1.259 1.604 -4.065 1.00 0.00 C ATOM 206 CG GLU A 15 -1.728 1.979 -5.478 1.00 0.00 C ATOM 207 CD GLU A 15 -1.107 1.043 -6.544 1.00 0.00 C ATOM 208 OE1 GLU A 15 -1.284 -0.157 -6.403 1.00 0.00 O ATOM 209 OE2 GLU A 15 -0.486 1.588 -7.444 1.00 0.00 O ATOM 0 H GLU A 15 0.530 -0.363 -3.444 1.00 0.00 H new ATOM 0 HA GLU A 15 0.653 2.254 -4.868 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.605 0.604 -3.804 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.682 2.290 -3.331 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.815 1.922 -5.530 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.453 3.012 -5.693 1.00 0.00 H new ATOM 216 N THR A 16 0.262 3.547 -2.650 1.00 0.00 N ATOM 217 CA THR A 16 0.608 4.373 -1.461 1.00 0.00 C ATOM 218 C THR A 16 -0.625 4.859 -0.708 1.00 0.00 C ATOM 219 O THR A 16 -1.729 4.830 -1.219 1.00 0.00 O ATOM 220 CB THR A 16 1.457 5.564 -1.957 1.00 0.00 C ATOM 221 OG1 THR A 16 0.603 6.315 -2.813 1.00 0.00 O ATOM 222 CG2 THR A 16 2.624 5.095 -2.860 1.00 0.00 C ATOM 0 H THR A 16 -0.345 4.001 -3.333 1.00 0.00 H new ATOM 0 HA THR A 16 1.167 3.765 -0.750 1.00 0.00 H new ATOM 0 HB THR A 16 1.851 6.108 -1.098 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.089 7.092 -3.161 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.199 5.960 -3.190 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.271 4.422 -2.298 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.224 4.572 -3.729 1.00 0.00 H new ATOM 230 N CYS A 17 -0.377 5.289 0.504 1.00 0.00 N ATOM 231 CA CYS A 17 -1.481 5.796 1.372 1.00 0.00 C ATOM 232 C CYS A 17 -1.006 6.994 2.191 1.00 0.00 C ATOM 233 O CYS A 17 -1.365 7.096 3.342 1.00 0.00 O ATOM 234 CB CYS A 17 -1.920 4.633 2.278 1.00 0.00 C ATOM 235 SG CYS A 17 -0.691 3.970 3.429 1.00 0.00 S ATOM 0 H CYS A 17 0.549 5.310 0.931 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.324 6.139 0.772 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.782 4.964 2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.259 3.817 1.640 1.00 0.00 H new ATOM 240 N VAL A 18 -0.233 7.862 1.586 1.00 0.00 N ATOM 241 CA VAL A 18 0.320 9.088 2.257 1.00 0.00 C ATOM 242 C VAL A 18 -0.729 9.825 3.101 1.00 0.00 C ATOM 243 O VAL A 18 -0.387 10.481 4.067 1.00 0.00 O ATOM 244 CB VAL A 18 0.913 9.996 1.131 1.00 0.00 C ATOM 245 CG1 VAL A 18 1.530 11.266 1.755 1.00 0.00 C ATOM 246 CG2 VAL A 18 2.053 9.232 0.395 1.00 0.00 C ATOM 0 H VAL A 18 0.051 7.768 0.611 1.00 0.00 H new ATOM 0 HA VAL A 18 1.095 8.805 2.969 1.00 0.00 H new ATOM 0 HB VAL A 18 0.114 10.260 0.439 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.942 11.896 0.966 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.760 11.817 2.294 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.324 10.983 2.446 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.467 9.865 -0.390 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.838 8.976 1.107 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.653 8.320 -0.047 1.00 0.00 H new ATOM 256 N GLY A 19 -1.968 9.685 2.705 1.00 0.00 N ATOM 257 CA GLY A 19 -3.086 10.346 3.436 1.00 0.00 C ATOM 258 C GLY A 19 -3.932 9.329 4.220 1.00 0.00 C ATOM 259 O GLY A 19 -5.123 9.505 4.386 1.00 0.00 O ATOM 0 H GLY A 19 -2.254 9.134 1.896 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.682 11.090 4.123 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.721 10.878 2.727 1.00 0.00 H new ATOM 263 N GLY A 20 -3.270 8.292 4.675 1.00 0.00 N ATOM 264 CA GLY A 20 -3.896 7.197 5.465 1.00 0.00 C ATOM 265 C GLY A 20 -5.121 6.595 4.775 1.00 0.00 C ATOM 266 O GLY A 20 -6.228 6.676 5.273 1.00 0.00 O ATOM 0 H GLY A 20 -2.271 8.160 4.519 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.159 6.412 5.637 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.187 7.581 6.443 1.00 0.00 H new ATOM 270 N THR A 21 -4.850 6.006 3.639 1.00 0.00 N ATOM 271 CA THR A 21 -5.925 5.354 2.817 1.00 0.00 C ATOM 272 C THR A 21 -5.909 3.802 2.871 1.00 0.00 C ATOM 273 O THR A 21 -6.638 3.253 3.673 1.00 0.00 O ATOM 274 CB THR A 21 -5.760 5.847 1.359 1.00 0.00 C ATOM 275 OG1 THR A 21 -5.878 7.260 1.451 1.00 0.00 O ATOM 276 CG2 THR A 21 -6.953 5.420 0.479 1.00 0.00 C ATOM 0 H THR A 21 -3.915 5.946 3.236 1.00 0.00 H new ATOM 0 HA THR A 21 -6.890 5.640 3.234 1.00 0.00 H new ATOM 0 HB THR A 21 -4.831 5.462 0.938 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.782 7.655 0.559 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.803 5.783 -0.538 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.027 4.333 0.469 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.873 5.842 0.883 1.00 0.00 H new ATOM 284 N CYS A 22 -5.104 3.155 2.047 1.00 0.00 N ATOM 285 CA CYS A 22 -4.986 1.652 1.985 1.00 0.00 C ATOM 286 C CYS A 22 -5.753 0.834 3.051 1.00 0.00 C ATOM 287 O CYS A 22 -5.297 0.686 4.169 1.00 0.00 O ATOM 288 CB CYS A 22 -3.483 1.294 2.044 1.00 0.00 C ATOM 289 SG CYS A 22 -2.475 1.612 0.573 1.00 0.00 S ATOM 0 H CYS A 22 -4.495 3.634 1.383 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.470 1.365 1.051 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.042 1.842 2.876 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.401 0.233 2.282 1.00 0.00 H new ATOM 294 N ASN A 23 -6.901 0.338 2.651 1.00 0.00 N ATOM 295 CA ASN A 23 -7.780 -0.478 3.550 1.00 0.00 C ATOM 296 C ASN A 23 -8.099 -1.826 2.880 1.00 0.00 C ATOM 297 O ASN A 23 -9.244 -2.222 2.768 1.00 0.00 O ATOM 298 CB ASN A 23 -9.096 0.317 3.836 1.00 0.00 C ATOM 299 CG ASN A 23 -9.955 0.590 2.580 1.00 0.00 C ATOM 300 OD1 ASN A 23 -9.470 0.453 1.375 1.00 0.00 O flip ATOM 301 ND2 ASN A 23 -11.113 0.944 2.696 1.00 0.00 N flip ATOM 0 H ASN A 23 -7.275 0.469 1.711 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.269 -0.673 4.493 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.694 -0.239 4.558 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.839 1.269 4.301 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.520 1.060 3.624 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.677 1.125 1.865 1.00 0.00 H new ATOM 308 N THR A 24 -7.057 -2.498 2.458 1.00 0.00 N ATOM 309 CA THR A 24 -7.221 -3.833 1.783 1.00 0.00 C ATOM 310 C THR A 24 -6.708 -4.991 2.675 1.00 0.00 C ATOM 311 O THR A 24 -5.700 -4.834 3.334 1.00 0.00 O ATOM 312 CB THR A 24 -6.434 -3.775 0.464 1.00 0.00 C ATOM 313 OG1 THR A 24 -7.092 -2.772 -0.301 1.00 0.00 O ATOM 314 CG2 THR A 24 -6.534 -5.065 -0.376 1.00 0.00 C ATOM 0 H THR A 24 -6.092 -2.181 2.550 1.00 0.00 H new ATOM 0 HA THR A 24 -8.277 -4.030 1.599 1.00 0.00 H new ATOM 0 HB THR A 24 -5.382 -3.604 0.691 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.643 -2.673 -1.166 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.954 -4.949 -1.291 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.142 -5.904 0.198 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.577 -5.254 -0.629 1.00 0.00 H new ATOM 322 N PRO A 25 -7.392 -6.122 2.680 1.00 0.00 N ATOM 323 CA PRO A 25 -6.902 -7.361 3.352 1.00 0.00 C ATOM 324 C PRO A 25 -5.639 -7.869 2.642 1.00 0.00 C ATOM 325 O PRO A 25 -5.714 -8.470 1.587 1.00 0.00 O ATOM 326 CB PRO A 25 -8.091 -8.330 3.274 1.00 0.00 C ATOM 327 CG PRO A 25 -8.804 -7.889 1.974 1.00 0.00 C ATOM 328 CD PRO A 25 -8.723 -6.351 2.040 1.00 0.00 C ATOM 0 HA PRO A 25 -6.600 -7.219 4.390 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -7.764 -9.369 3.224 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -8.743 -8.242 4.143 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -8.306 -8.282 1.087 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -9.836 -8.238 1.941 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -8.780 -5.899 1.050 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.535 -5.927 2.631 1.00 0.00 H new ATOM 336 N GLY A 26 -4.516 -7.595 3.256 1.00 0.00 N ATOM 337 CA GLY A 26 -3.202 -8.011 2.699 1.00 0.00 C ATOM 338 C GLY A 26 -2.284 -6.797 2.599 1.00 0.00 C ATOM 339 O GLY A 26 -1.090 -6.915 2.781 1.00 0.00 O ATOM 0 H GLY A 26 -4.458 -7.089 4.140 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.749 -8.771 3.336 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.338 -8.459 1.715 1.00 0.00 H new ATOM 343 N CYS A 27 -2.871 -5.664 2.308 1.00 0.00 N ATOM 344 CA CYS A 27 -2.101 -4.399 2.179 1.00 0.00 C ATOM 345 C CYS A 27 -2.603 -3.464 3.285 1.00 0.00 C ATOM 346 O CYS A 27 -3.749 -3.056 3.309 1.00 0.00 O ATOM 347 CB CYS A 27 -2.372 -3.880 0.789 1.00 0.00 C ATOM 348 SG CYS A 27 -2.061 -5.086 -0.524 1.00 0.00 S ATOM 0 H CYS A 27 -3.874 -5.565 2.152 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.023 -4.507 2.298 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.411 -3.555 0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.752 -3.001 0.614 1.00 0.00 H new ATOM 353 N THR A 28 -1.687 -3.156 4.161 1.00 0.00 N ATOM 354 CA THR A 28 -1.941 -2.276 5.332 1.00 0.00 C ATOM 355 C THR A 28 -1.287 -0.956 5.058 1.00 0.00 C ATOM 356 O THR A 28 -0.436 -0.866 4.201 1.00 0.00 O ATOM 357 CB THR A 28 -1.321 -2.909 6.558 1.00 0.00 C ATOM 358 OG1 THR A 28 -2.087 -4.066 6.863 1.00 0.00 O ATOM 359 CG2 THR A 28 -1.311 -2.004 7.797 1.00 0.00 C ATOM 0 H THR A 28 -0.727 -3.497 4.107 1.00 0.00 H new ATOM 0 HA THR A 28 -3.009 -2.140 5.500 1.00 0.00 H new ATOM 0 HB THR A 28 -0.278 -3.124 6.324 1.00 0.00 H new ATOM 0 HG1 THR A 28 -1.713 -4.507 7.655 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.850 -2.534 8.631 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.742 -1.099 7.582 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.334 -1.735 8.059 1.00 0.00 H new ATOM 367 N CYS A 29 -1.682 0.033 5.804 1.00 0.00 N ATOM 368 CA CYS A 29 -1.076 1.359 5.585 1.00 0.00 C ATOM 369 C CYS A 29 -0.046 1.735 6.641 1.00 0.00 C ATOM 370 O CYS A 29 -0.314 1.839 7.822 1.00 0.00 O ATOM 371 CB CYS A 29 -2.154 2.432 5.577 1.00 0.00 C ATOM 372 SG CYS A 29 -1.553 4.109 5.251 1.00 0.00 S ATOM 0 H CYS A 29 -2.385 -0.021 6.541 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.567 1.298 4.623 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.898 2.175 4.823 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.662 2.424 6.541 1.00 0.00 H new