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= -0.105 (180deg=-0.105) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -154:sc= -1.4! USER MOD Single : A 8 ASN :FLIP amide:sc= -0.0964 F(o=-1.7!,f=-0.096) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -77:sc= -0.328! USER MOD Single : A 23 ASN : amide:sc= -0.0571 X(o=-0.057,f=-0.46) 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 1.772 2.250 6.026 1.00 0.00 N ATOM 2 CA SER A 1 3.015 2.919 6.506 1.00 0.00 C ATOM 3 C SER A 1 2.527 4.214 5.856 1.00 0.00 C ATOM 4 O SER A 1 2.452 4.202 4.649 1.00 0.00 O ATOM 5 CB SER A 1 4.258 2.327 5.793 1.00 0.00 C ATOM 6 OG SER A 1 5.356 2.955 6.440 1.00 0.00 O ATOM 0 H3 SER A 1 1.777 1.254 6.324 1.00 0.00 H new ATOM 0 HA SER A 1 3.319 2.905 7.553 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.300 1.243 5.898 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.247 2.544 4.725 1.00 0.00 H new ATOM 0 HG SER A 1 6.194 2.633 6.048 1.00 0.00 H new ATOM 12 N TRP A 2 2.210 5.252 6.598 1.00 0.00 N ATOM 13 CA TRP A 2 1.702 6.532 5.989 1.00 0.00 C ATOM 14 C TRP A 2 1.558 6.580 4.433 1.00 0.00 C ATOM 15 O TRP A 2 0.426 6.614 4.011 1.00 0.00 O ATOM 16 CB TRP A 2 2.605 7.752 6.491 1.00 0.00 C ATOM 17 CG TRP A 2 2.550 8.859 5.414 1.00 0.00 C ATOM 18 CD1 TRP A 2 1.409 9.382 4.871 1.00 0.00 C ATOM 19 CD2 TRP A 2 3.613 9.409 4.805 1.00 0.00 C ATOM 20 NE1 TRP A 2 1.863 10.212 3.958 1.00 0.00 N ATOM 21 CE2 TRP A 2 3.177 10.297 3.839 1.00 0.00 C ATOM 22 CE3 TRP A 2 4.976 9.201 4.994 1.00 0.00 C ATOM 23 CZ2 TRP A 2 4.105 10.968 3.061 1.00 0.00 C ATOM 24 CZ3 TRP A 2 5.899 9.881 4.212 1.00 0.00 C ATOM 25 CH2 TRP A 2 5.466 10.769 3.239 1.00 0.00 C ATOM 0 H TRP A 2 2.282 5.269 7.615 1.00 0.00 H new ATOM 0 HA TRP A 2 0.673 6.603 6.341 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.239 8.130 7.446 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.633 7.426 6.650 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.383 9.166 5.130 1.00 0.00 H new ATOM 0 HE1 TRP A 2 1.234 10.762 3.372 1.00 0.00 H new ATOM 0 HE3 TRP A 2 5.316 8.509 5.750 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 3.764 11.658 2.303 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 6.956 9.718 4.361 1.00 0.00 H new ATOM 0 HH2 TRP A 2 6.180 11.300 2.627 1.00 0.00 H new ATOM 36 N PRO A 3 2.592 6.588 3.611 1.00 0.00 N ATOM 37 CA PRO A 3 2.440 6.837 2.158 1.00 0.00 C ATOM 38 C PRO A 3 2.397 5.582 1.269 1.00 0.00 C ATOM 39 O PRO A 3 2.244 5.706 0.071 1.00 0.00 O ATOM 40 CB PRO A 3 3.614 7.715 1.851 1.00 0.00 C ATOM 41 CG PRO A 3 4.749 7.091 2.718 1.00 0.00 C ATOM 42 CD PRO A 3 4.033 6.406 3.926 1.00 0.00 C ATOM 0 HA PRO A 3 1.472 7.285 1.935 1.00 0.00 H new ATOM 0 HB2 PRO A 3 3.862 7.702 0.790 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.424 8.754 2.121 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.327 6.367 2.144 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.446 7.856 3.059 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.298 5.352 4.007 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.301 6.875 4.873 1.00 0.00 H new ATOM 50 N VAL A 4 2.534 4.421 1.859 1.00 0.00 N ATOM 51 CA VAL A 4 2.516 3.142 1.072 1.00 0.00 C ATOM 52 C VAL A 4 1.781 1.984 1.778 1.00 0.00 C ATOM 53 O VAL A 4 1.656 1.980 2.987 1.00 0.00 O ATOM 54 CB VAL A 4 3.979 2.684 0.796 1.00 0.00 C ATOM 55 CG1 VAL A 4 4.052 1.869 -0.517 1.00 0.00 C ATOM 56 CG2 VAL A 4 4.968 3.874 0.785 1.00 0.00 C ATOM 0 H VAL A 4 2.659 4.300 2.864 1.00 0.00 H new ATOM 0 HA VAL A 4 1.974 3.363 0.153 1.00 0.00 H new ATOM 0 HB VAL A 4 4.285 2.035 1.617 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.081 1.557 -0.695 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.415 0.988 -0.435 1.00 0.00 H new ATOM 0 HG13 VAL A 4 3.712 2.487 -1.348 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.976 3.508 0.589 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.680 4.579 0.005 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.946 4.375 1.753 1.00 0.00 H new ATOM 66 N CYS A 5 1.336 1.033 0.989 1.00 0.00 N ATOM 67 CA CYS A 5 0.616 -0.167 1.528 1.00 0.00 C ATOM 68 C CYS A 5 1.752 -1.207 1.698 1.00 0.00 C ATOM 69 O CYS A 5 2.541 -1.446 0.800 1.00 0.00 O ATOM 70 CB CYS A 5 -0.432 -0.597 0.488 1.00 0.00 C ATOM 71 SG CYS A 5 -1.816 0.515 0.127 1.00 0.00 S ATOM 0 H CYS A 5 1.444 1.039 -0.025 1.00 0.00 H new ATOM 0 HA CYS A 5 0.079 -0.015 2.464 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.092 -0.786 -0.449 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.851 -1.548 0.816 1.00 0.00 H new ATOM 76 N THR A 6 1.783 -1.791 2.873 1.00 0.00 N ATOM 77 CA THR A 6 2.812 -2.811 3.239 1.00 0.00 C ATOM 78 C THR A 6 2.215 -4.117 3.761 1.00 0.00 C ATOM 79 O THR A 6 1.044 -4.185 4.059 1.00 0.00 O ATOM 80 CB THR A 6 3.726 -2.135 4.301 1.00 0.00 C ATOM 81 OG1 THR A 6 4.516 -3.155 4.886 1.00 0.00 O ATOM 82 CG2 THR A 6 2.899 -1.549 5.481 1.00 0.00 C ATOM 0 H THR A 6 1.113 -1.594 3.616 1.00 0.00 H new ATOM 0 HA THR A 6 3.371 -3.109 2.352 1.00 0.00 H new ATOM 0 HB THR A 6 4.294 -1.348 3.806 1.00 0.00 H new ATOM 0 HG1 THR A 6 4.782 -2.885 5.790 1.00 0.00 H new ATOM 0 HG21 THR A 6 3.572 -1.085 6.202 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.203 -0.801 5.101 1.00 0.00 H new ATOM 0 HG23 THR A 6 2.342 -2.349 5.968 1.00 0.00 H new ATOM 90 N ARG A 7 3.074 -5.101 3.850 1.00 0.00 N ATOM 91 CA ARG A 7 2.701 -6.455 4.348 1.00 0.00 C ATOM 92 C ARG A 7 3.633 -6.709 5.544 1.00 0.00 C ATOM 93 O ARG A 7 4.776 -7.083 5.373 1.00 0.00 O ATOM 94 CB ARG A 7 2.912 -7.492 3.214 1.00 0.00 C ATOM 95 CG ARG A 7 2.803 -8.965 3.719 1.00 0.00 C ATOM 96 CD ARG A 7 1.390 -9.348 4.248 1.00 0.00 C ATOM 97 NE ARG A 7 1.177 -8.797 5.628 1.00 0.00 N ATOM 98 CZ ARG A 7 0.063 -8.184 5.941 1.00 0.00 C ATOM 99 NH1 ARG A 7 -1.050 -8.862 5.935 1.00 0.00 N ATOM 100 NH2 ARG A 7 0.082 -6.916 6.253 1.00 0.00 N ATOM 0 H ARG A 7 4.056 -5.014 3.587 1.00 0.00 H new ATOM 0 HA ARG A 7 1.657 -6.534 4.650 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.172 -7.325 2.431 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.893 -7.338 2.764 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.070 -9.639 2.905 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.532 -9.121 4.514 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.626 -8.961 3.574 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.283 -10.433 4.263 1.00 0.00 H new ATOM 0 HE ARG A 7 1.909 -8.901 6.331 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.043 -9.852 5.689 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.928 -8.403 6.176 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.964 -6.404 6.253 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.785 -6.438 6.497 1.00 0.00 H new ATOM 114 N ASN A 8 3.103 -6.481 6.723 1.00 0.00 N ATOM 115 CA ASN A 8 3.853 -6.669 8.010 1.00 0.00 C ATOM 116 C ASN A 8 5.271 -6.075 7.975 1.00 0.00 C ATOM 117 O ASN A 8 6.211 -6.599 8.543 1.00 0.00 O ATOM 118 CB ASN A 8 3.894 -8.193 8.320 1.00 0.00 C ATOM 119 CG ASN A 8 2.838 -8.648 9.354 1.00 0.00 C ATOM 120 OD1 ASN A 8 2.140 -7.794 10.051 1.00 0.00 O flip ATOM 121 ND2 ASN A 8 2.642 -9.832 9.544 1.00 0.00 N flip ATOM 0 H ASN A 8 2.143 -6.160 6.851 1.00 0.00 H new ATOM 0 HA ASN A 8 3.333 -6.126 8.799 1.00 0.00 H new ATOM 0 HB2 ASN A 8 3.744 -8.747 7.393 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.886 -8.453 8.689 1.00 0.00 H new ATOM 0 HD21 ASN A 8 3.170 -10.527 9.017 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.950 -10.131 10.231 1.00 0.00 H new ATOM 128 N GLY A 9 5.349 -4.968 7.286 1.00 0.00 N ATOM 129 CA GLY A 9 6.630 -4.222 7.129 1.00 0.00 C ATOM 130 C GLY A 9 7.291 -4.438 5.764 1.00 0.00 C ATOM 131 O GLY A 9 8.497 -4.330 5.651 1.00 0.00 O ATOM 0 H GLY A 9 4.554 -4.539 6.812 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.443 -3.158 7.270 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.321 -4.531 7.913 1.00 0.00 H new ATOM 135 N LEU A 10 6.485 -4.737 4.778 1.00 0.00 N ATOM 136 CA LEU A 10 6.977 -4.971 3.399 1.00 0.00 C ATOM 137 C LEU A 10 6.185 -4.070 2.428 1.00 0.00 C ATOM 138 O LEU A 10 5.320 -4.561 1.728 1.00 0.00 O ATOM 139 CB LEU A 10 6.776 -6.458 3.076 1.00 0.00 C ATOM 140 CG LEU A 10 7.575 -7.376 4.050 1.00 0.00 C ATOM 141 CD1 LEU A 10 7.234 -8.852 3.738 1.00 0.00 C ATOM 142 CD2 LEU A 10 9.098 -7.170 3.874 1.00 0.00 C ATOM 0 H LEU A 10 5.475 -4.830 4.882 1.00 0.00 H new ATOM 0 HA LEU A 10 8.034 -4.725 3.301 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.715 -6.702 3.134 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.092 -6.653 2.051 1.00 0.00 H new ATOM 0 HG LEU A 10 7.301 -7.123 5.074 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.788 -9.504 4.414 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.165 -9.015 3.872 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.509 -9.079 2.708 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.635 -7.821 4.564 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.382 -7.413 2.850 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.351 -6.131 4.084 1.00 0.00 H new ATOM 154 N PRO A 11 6.473 -2.782 2.399 1.00 0.00 N ATOM 155 CA PRO A 11 5.922 -1.867 1.354 1.00 0.00 C ATOM 156 C PRO A 11 6.240 -2.441 -0.025 1.00 0.00 C ATOM 157 O PRO A 11 7.396 -2.638 -0.340 1.00 0.00 O ATOM 158 CB PRO A 11 6.586 -0.515 1.644 1.00 0.00 C ATOM 159 CG PRO A 11 7.869 -0.911 2.422 1.00 0.00 C ATOM 160 CD PRO A 11 7.372 -2.045 3.333 1.00 0.00 C ATOM 0 HA PRO A 11 4.838 -1.752 1.370 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.822 0.023 0.726 1.00 0.00 H new ATOM 0 HB3 PRO A 11 5.939 0.133 2.236 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.662 -1.246 1.753 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.269 -0.075 2.996 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.188 -2.668 3.699 1.00 0.00 H new ATOM 0 HD3 PRO A 11 6.841 -1.669 4.208 1.00 0.00 H new ATOM 168 N VAL A 12 5.175 -2.661 -0.758 1.00 0.00 N ATOM 169 CA VAL A 12 5.154 -3.226 -2.148 1.00 0.00 C ATOM 170 C VAL A 12 3.865 -4.070 -2.267 1.00 0.00 C ATOM 171 O VAL A 12 3.846 -5.211 -2.681 1.00 0.00 O ATOM 172 CB VAL A 12 6.433 -4.136 -2.431 1.00 0.00 C ATOM 173 CG1 VAL A 12 6.559 -5.337 -1.441 1.00 0.00 C ATOM 174 CG2 VAL A 12 6.424 -4.644 -3.889 1.00 0.00 C ATOM 0 H VAL A 12 4.238 -2.451 -0.414 1.00 0.00 H new ATOM 0 HA VAL A 12 5.174 -2.419 -2.880 1.00 0.00 H new ATOM 0 HB VAL A 12 7.306 -3.503 -2.271 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.448 -5.918 -1.685 1.00 0.00 H new ATOM 0 HG12 VAL A 12 6.640 -4.961 -0.421 1.00 0.00 H new ATOM 0 HG13 VAL A 12 5.677 -5.972 -1.525 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.304 -5.263 -4.064 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.524 -5.234 -4.063 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.437 -3.794 -4.571 1.00 0.00 H new ATOM 184 N CYS A 13 2.790 -3.434 -1.883 1.00 0.00 N ATOM 185 CA CYS A 13 1.446 -4.090 -1.938 1.00 0.00 C ATOM 186 C CYS A 13 0.811 -3.835 -3.306 1.00 0.00 C ATOM 187 O CYS A 13 -0.012 -4.610 -3.756 1.00 0.00 O ATOM 188 CB CYS A 13 0.562 -3.517 -0.842 1.00 0.00 C ATOM 189 SG CYS A 13 0.345 -4.524 0.644 1.00 0.00 S ATOM 0 H CYS A 13 2.784 -2.477 -1.529 1.00 0.00 H new ATOM 0 HA CYS A 13 1.554 -5.164 -1.789 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.975 -2.554 -0.542 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.423 -3.323 -1.267 1.00 0.00 H new ATOM 194 N GLY A 14 1.220 -2.750 -3.915 1.00 0.00 N ATOM 195 CA GLY A 14 0.696 -2.369 -5.250 1.00 0.00 C ATOM 196 C GLY A 14 0.268 -0.904 -5.281 1.00 0.00 C ATOM 197 O GLY A 14 0.480 -0.233 -6.275 1.00 0.00 O ATOM 0 H GLY A 14 1.909 -2.104 -3.530 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.461 -2.542 -6.006 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.153 -3.003 -5.504 1.00 0.00 H new ATOM 201 N GLU A 15 -0.318 -0.453 -4.197 1.00 0.00 N ATOM 202 CA GLU A 15 -0.783 0.961 -4.114 1.00 0.00 C ATOM 203 C GLU A 15 -0.120 1.722 -2.948 1.00 0.00 C ATOM 204 O GLU A 15 0.694 1.198 -2.208 1.00 0.00 O ATOM 205 CB GLU A 15 -2.320 0.943 -3.955 1.00 0.00 C ATOM 206 CG GLU A 15 -2.967 2.270 -4.463 1.00 0.00 C ATOM 207 CD GLU A 15 -3.850 1.987 -5.693 1.00 0.00 C ATOM 208 OE1 GLU A 15 -4.859 1.324 -5.502 1.00 0.00 O ATOM 209 OE2 GLU A 15 -3.464 2.446 -6.756 1.00 0.00 O ATOM 0 H GLU A 15 -0.494 -1.012 -3.362 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.497 1.489 -5.023 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.734 0.101 -4.509 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.576 0.791 -2.906 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.566 2.719 -3.671 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.189 2.988 -4.721 1.00 0.00 H new ATOM 216 N THR A 16 -0.523 2.962 -2.840 1.00 0.00 N ATOM 217 CA THR A 16 -0.009 3.885 -1.781 1.00 0.00 C ATOM 218 C THR A 16 -1.110 4.305 -0.803 1.00 0.00 C ATOM 219 O THR A 16 -2.273 4.065 -1.070 1.00 0.00 O ATOM 220 CB THR A 16 0.575 5.137 -2.454 1.00 0.00 C ATOM 221 OG1 THR A 16 -0.466 5.660 -3.271 1.00 0.00 O ATOM 222 CG2 THR A 16 1.707 4.793 -3.435 1.00 0.00 C ATOM 0 H THR A 16 -1.210 3.387 -3.463 1.00 0.00 H new ATOM 0 HA THR A 16 0.756 3.356 -1.213 1.00 0.00 H new ATOM 0 HB THR A 16 0.950 5.807 -1.680 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.149 6.467 -3.728 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.088 5.709 -3.886 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.512 4.290 -2.900 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.324 4.136 -4.216 1.00 0.00 H new ATOM 230 N CYS A 17 -0.721 4.917 0.294 1.00 0.00 N ATOM 231 CA CYS A 17 -1.743 5.362 1.296 1.00 0.00 C ATOM 232 C CYS A 17 -1.464 6.730 1.907 1.00 0.00 C ATOM 233 O CYS A 17 -1.839 6.954 3.037 1.00 0.00 O ATOM 234 CB CYS A 17 -1.843 4.284 2.425 1.00 0.00 C ATOM 235 SG CYS A 17 -0.389 3.740 3.349 1.00 0.00 S ATOM 0 H CYS A 17 0.248 5.125 0.536 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.687 5.466 0.761 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.560 4.658 3.156 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.282 3.394 1.974 1.00 0.00 H new ATOM 240 N VAL A 18 -0.841 7.605 1.162 1.00 0.00 N ATOM 241 CA VAL A 18 -0.499 8.989 1.641 1.00 0.00 C ATOM 242 C VAL A 18 -1.657 9.599 2.449 1.00 0.00 C ATOM 243 O VAL A 18 -1.449 10.188 3.493 1.00 0.00 O ATOM 244 CB VAL A 18 -0.156 9.854 0.399 1.00 0.00 C ATOM 245 CG1 VAL A 18 0.297 11.246 0.869 1.00 0.00 C ATOM 246 CG2 VAL A 18 1.030 9.219 -0.371 1.00 0.00 C ATOM 0 H VAL A 18 -0.542 7.415 0.205 1.00 0.00 H new ATOM 0 HA VAL A 18 0.359 8.951 2.312 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.036 9.919 -0.240 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.540 11.861 0.003 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.506 11.718 1.435 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.178 11.147 1.503 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.267 9.830 -1.242 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.901 9.165 0.282 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.757 8.215 -0.695 1.00 0.00 H new ATOM 256 N GLY A 19 -2.833 9.423 1.899 1.00 0.00 N ATOM 257 CA GLY A 19 -4.121 9.920 2.497 1.00 0.00 C ATOM 258 C GLY A 19 -4.159 9.714 4.023 1.00 0.00 C ATOM 259 O GLY A 19 -4.708 10.504 4.766 1.00 0.00 O ATOM 0 H GLY A 19 -2.961 8.930 1.015 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.243 10.979 2.270 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.960 9.397 2.038 1.00 0.00 H new ATOM 263 N GLY A 20 -3.547 8.620 4.399 1.00 0.00 N ATOM 264 CA GLY A 20 -3.420 8.160 5.803 1.00 0.00 C ATOM 265 C GLY A 20 -3.932 6.729 6.029 1.00 0.00 C ATOM 266 O GLY A 20 -4.272 6.409 7.150 1.00 0.00 O ATOM 0 H GLY A 20 -3.101 7.989 3.733 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.373 8.214 6.101 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.971 8.841 6.451 1.00 0.00 H new ATOM 270 N THR A 21 -3.963 5.906 4.997 1.00 0.00 N ATOM 271 CA THR A 21 -4.447 4.483 5.099 1.00 0.00 C ATOM 272 C THR A 21 -4.625 3.835 3.714 1.00 0.00 C ATOM 273 O THR A 21 -4.762 4.514 2.715 1.00 0.00 O ATOM 274 CB THR A 21 -5.842 4.351 5.791 1.00 0.00 C ATOM 275 OG1 THR A 21 -6.433 5.637 5.914 1.00 0.00 O ATOM 276 CG2 THR A 21 -5.743 3.747 7.207 1.00 0.00 C ATOM 0 H THR A 21 -3.663 6.172 4.059 1.00 0.00 H new ATOM 0 HA THR A 21 -3.675 3.989 5.689 1.00 0.00 H new ATOM 0 HB THR A 21 -6.442 3.688 5.168 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.012 6.121 6.655 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.739 3.677 7.643 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.302 2.752 7.148 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.117 4.385 7.832 1.00 0.00 H new ATOM 284 N CYS A 22 -4.628 2.524 3.726 1.00 0.00 N ATOM 285 CA CYS A 22 -4.793 1.713 2.486 1.00 0.00 C ATOM 286 C CYS A 22 -6.238 1.177 2.554 1.00 0.00 C ATOM 287 O CYS A 22 -6.851 1.268 3.602 1.00 0.00 O ATOM 288 CB CYS A 22 -3.747 0.572 2.507 1.00 0.00 C ATOM 289 SG CYS A 22 -3.458 -0.326 0.960 1.00 0.00 S ATOM 0 H CYS A 22 -4.519 1.968 4.574 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.637 2.273 1.564 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.796 0.993 2.834 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.053 -0.151 3.263 1.00 0.00 H new ATOM 294 N ASN A 23 -6.763 0.639 1.477 1.00 0.00 N ATOM 295 CA ASN A 23 -8.174 0.117 1.525 1.00 0.00 C ATOM 296 C ASN A 23 -8.390 -1.335 1.053 1.00 0.00 C ATOM 297 O ASN A 23 -9.446 -1.652 0.537 1.00 0.00 O ATOM 298 CB ASN A 23 -9.039 1.102 0.692 1.00 0.00 C ATOM 299 CG ASN A 23 -8.516 1.186 -0.750 1.00 0.00 C ATOM 300 OD1 ASN A 23 -8.587 0.242 -1.510 1.00 0.00 O ATOM 301 ND2 ASN A 23 -7.982 2.304 -1.160 1.00 0.00 N ATOM 0 H ASN A 23 -6.288 0.538 0.580 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.463 0.070 2.575 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.078 0.772 0.690 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.020 2.091 1.151 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.628 2.380 -2.113 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.919 3.101 -0.527 1.00 0.00 H new ATOM 308 N THR A 24 -7.404 -2.179 1.235 1.00 0.00 N ATOM 309 CA THR A 24 -7.543 -3.609 0.808 1.00 0.00 C ATOM 310 C THR A 24 -7.069 -4.555 1.940 1.00 0.00 C ATOM 311 O THR A 24 -5.980 -4.381 2.454 1.00 0.00 O ATOM 312 CB THR A 24 -6.709 -3.817 -0.497 1.00 0.00 C ATOM 313 OG1 THR A 24 -6.864 -5.200 -0.801 1.00 0.00 O ATOM 314 CG2 THR A 24 -5.190 -3.603 -0.325 1.00 0.00 C ATOM 0 H THR A 24 -6.508 -1.941 1.661 1.00 0.00 H new ATOM 0 HA THR A 24 -8.588 -3.845 0.606 1.00 0.00 H new ATOM 0 HB THR A 24 -7.057 -3.104 -1.244 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.366 -5.413 -1.618 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.689 -3.768 -1.279 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.002 -2.584 0.013 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.805 -4.306 0.413 1.00 0.00 H new ATOM 322 N PRO A 25 -7.873 -5.534 2.315 1.00 0.00 N ATOM 323 CA PRO A 25 -7.429 -6.604 3.257 1.00 0.00 C ATOM 324 C PRO A 25 -6.121 -7.222 2.745 1.00 0.00 C ATOM 325 O PRO A 25 -5.964 -7.399 1.551 1.00 0.00 O ATOM 326 CB PRO A 25 -8.598 -7.586 3.296 1.00 0.00 C ATOM 327 CG PRO A 25 -9.815 -6.671 3.013 1.00 0.00 C ATOM 328 CD PRO A 25 -9.290 -5.733 1.902 1.00 0.00 C ATOM 0 HA PRO A 25 -7.203 -6.251 4.263 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -8.496 -8.369 2.544 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -8.679 -8.082 4.263 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.682 -7.243 2.683 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.118 -6.116 3.901 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.368 -6.186 0.914 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.841 -4.793 1.866 1.00 0.00 H new ATOM 336 N GLY A 26 -5.230 -7.527 3.654 1.00 0.00 N ATOM 337 CA GLY A 26 -3.931 -8.128 3.256 1.00 0.00 C ATOM 338 C GLY A 26 -2.822 -7.088 3.427 1.00 0.00 C ATOM 339 O GLY A 26 -1.692 -7.432 3.712 1.00 0.00 O ATOM 0 H GLY A 26 -5.351 -7.383 4.657 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.720 -9.006 3.867 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.974 -8.464 2.220 1.00 0.00 H new ATOM 343 N CYS A 27 -3.188 -5.842 3.238 1.00 0.00 N ATOM 344 CA CYS A 27 -2.219 -4.725 3.369 1.00 0.00 C ATOM 345 C CYS A 27 -2.561 -3.835 4.560 1.00 0.00 C ATOM 346 O CYS A 27 -3.703 -3.645 4.935 1.00 0.00 O ATOM 347 CB CYS A 27 -2.256 -3.958 2.055 1.00 0.00 C ATOM 348 SG CYS A 27 -1.639 -4.913 0.648 1.00 0.00 S ATOM 0 H CYS A 27 -4.136 -5.555 2.994 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.213 -5.099 3.560 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.281 -3.648 1.853 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.662 -3.049 2.156 1.00 0.00 H new ATOM 353 N THR A 28 -1.483 -3.333 5.090 1.00 0.00 N ATOM 354 CA THR A 28 -1.448 -2.419 6.265 1.00 0.00 C ATOM 355 C THR A 28 -0.844 -1.138 5.708 1.00 0.00 C ATOM 356 O THR A 28 -0.357 -1.145 4.597 1.00 0.00 O ATOM 357 CB THR A 28 -0.544 -3.037 7.326 1.00 0.00 C ATOM 358 OG1 THR A 28 -1.290 -4.081 7.939 1.00 0.00 O ATOM 359 CG2 THR A 28 -0.097 -2.055 8.424 1.00 0.00 C ATOM 0 H THR A 28 -0.553 -3.538 4.724 1.00 0.00 H new ATOM 0 HA THR A 28 -2.419 -2.241 6.727 1.00 0.00 H new ATOM 0 HB THR A 28 0.366 -3.377 6.832 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.744 -4.510 8.631 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.542 -2.574 9.138 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.457 -1.232 7.972 1.00 0.00 H new ATOM 0 HG23 THR A 28 -0.973 -1.663 8.940 1.00 0.00 H new ATOM 367 N CYS A 29 -0.871 -0.077 6.463 1.00 0.00 N ATOM 368 CA CYS A 29 -0.291 1.190 5.956 1.00 0.00 C ATOM 369 C CYS A 29 0.838 1.773 6.793 1.00 0.00 C ATOM 370 O CYS A 29 0.835 1.772 8.007 1.00 0.00 O ATOM 371 CB CYS A 29 -1.390 2.231 5.862 1.00 0.00 C ATOM 372 SG CYS A 29 -0.920 3.891 5.296 1.00 0.00 S ATOM 0 H CYS A 29 -1.267 -0.034 7.402 1.00 0.00 H new ATOM 0 HA CYS A 29 0.145 0.939 4.989 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.158 1.850 5.189 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.848 2.328 6.846 1.00 0.00 H new