USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 hydrogens (2 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 Single : A 1 GLY N :NH3+ 147:sc= 0.033 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00902 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.044 -14.824 4.763 1.00 0.00 N ATOM 2 CA GLY A 1 -15.594 -14.766 4.562 1.00 0.00 C ATOM 3 C GLY A 1 -15.299 -13.920 3.349 1.00 0.00 C ATOM 4 O GLY A 1 -15.992 -14.032 2.339 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.302 -15.749 5.162 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.334 -14.071 5.419 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.526 -14.694 3.851 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.109 -14.344 5.442 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.192 -15.770 4.427 1.00 0.00 H new ATOM 10 N CYS A 2 -14.265 -13.088 3.454 1.00 0.00 N ATOM 11 CA CYS A 2 -13.977 -11.913 2.664 1.00 0.00 C ATOM 12 C CYS A 2 -14.396 -11.982 1.195 1.00 0.00 C ATOM 13 O CYS A 2 -15.098 -11.094 0.722 1.00 0.00 O ATOM 14 CB CYS A 2 -12.479 -11.654 2.834 1.00 0.00 C ATOM 15 SG CYS A 2 -12.115 -10.512 4.183 1.00 0.00 S ATOM 0 H CYS A 2 -13.547 -13.242 4.162 1.00 0.00 H new ATOM 0 HA CYS A 2 -14.585 -11.085 3.028 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -11.970 -12.600 3.018 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -12.077 -11.251 1.904 1.00 0.00 H new ATOM 20 N CYS A 3 -13.995 -13.036 0.484 1.00 0.00 N ATOM 21 CA CYS A 3 -14.199 -13.185 -0.949 1.00 0.00 C ATOM 22 C CYS A 3 -15.651 -12.990 -1.405 1.00 0.00 C ATOM 23 O CYS A 3 -15.867 -12.611 -2.562 1.00 0.00 O ATOM 24 CB CYS A 3 -13.761 -14.577 -1.385 1.00 0.00 C ATOM 25 SG CYS A 3 -12.009 -15.016 -1.299 1.00 0.00 S ATOM 0 H CYS A 3 -13.507 -13.828 0.904 1.00 0.00 H new ATOM 0 HA CYS A 3 -13.603 -12.398 -1.411 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -14.310 -15.299 -0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -14.084 -14.715 -2.417 1.00 0.00 H new ATOM 30 N SER A 4 -16.646 -13.315 -0.573 1.00 0.00 N ATOM 31 CA SER A 4 -18.041 -13.202 -0.973 1.00 0.00 C ATOM 32 C SER A 4 -18.575 -11.770 -0.890 1.00 0.00 C ATOM 33 O SER A 4 -19.548 -11.477 -1.587 1.00 0.00 O ATOM 34 CB SER A 4 -18.909 -14.211 -0.222 1.00 0.00 C ATOM 35 OG SER A 4 -18.618 -14.291 1.159 1.00 0.00 O ATOM 0 H SER A 4 -16.506 -13.657 0.378 1.00 0.00 H new ATOM 0 HA SER A 4 -18.095 -13.457 -2.031 1.00 0.00 H new ATOM 0 HB2 SER A 4 -19.957 -13.941 -0.349 1.00 0.00 H new ATOM 0 HB3 SER A 4 -18.777 -15.196 -0.670 1.00 0.00 H new ATOM 0 HG SER A 4 -19.207 -14.951 1.580 1.00 0.00 H new ATOM 41 N ASP A 5 -17.979 -10.863 -0.109 1.00 0.00 N ATOM 42 CA ASP A 5 -18.574 -9.585 0.225 1.00 0.00 C ATOM 43 C ASP A 5 -17.824 -8.414 -0.418 1.00 0.00 C ATOM 44 O ASP A 5 -16.602 -8.461 -0.531 1.00 0.00 O ATOM 45 CB ASP A 5 -18.643 -9.473 1.737 1.00 0.00 C ATOM 46 CG ASP A 5 -17.408 -8.934 2.452 1.00 0.00 C ATOM 47 OD1 ASP A 5 -17.238 -7.698 2.429 1.00 0.00 O ATOM 48 OD2 ASP A 5 -16.787 -9.699 3.229 1.00 0.00 O ATOM 0 H ASP A 5 -17.060 -11.007 0.309 1.00 0.00 H new ATOM 0 HA ASP A 5 -19.583 -9.533 -0.184 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -19.487 -8.832 1.990 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -18.862 -10.462 2.140 1.00 0.00 H new ATOM 53 N PRO A 6 -18.511 -7.337 -0.837 1.00 0.00 N ATOM 54 CA PRO A 6 -17.902 -6.268 -1.630 1.00 0.00 C ATOM 55 C PRO A 6 -16.995 -5.340 -0.821 1.00 0.00 C ATOM 56 O PRO A 6 -16.426 -4.405 -1.391 1.00 0.00 O ATOM 57 CB PRO A 6 -19.081 -5.481 -2.204 1.00 0.00 C ATOM 58 CG PRO A 6 -20.144 -5.644 -1.121 1.00 0.00 C ATOM 59 CD PRO A 6 -19.930 -7.079 -0.645 1.00 0.00 C ATOM 0 HA PRO A 6 -17.251 -6.697 -2.392 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.828 -4.434 -2.370 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.411 -5.885 -3.161 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -20.010 -4.926 -0.312 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -21.149 -5.495 -1.516 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.213 -7.193 0.401 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.539 -7.779 -1.218 1.00 0.00 H new ATOM 67 N LEU A 7 -16.899 -5.530 0.495 1.00 0.00 N ATOM 68 CA LEU A 7 -15.984 -4.793 1.347 1.00 0.00 C ATOM 69 C LEU A 7 -14.700 -5.597 1.558 1.00 0.00 C ATOM 70 O LEU A 7 -13.812 -5.095 2.247 1.00 0.00 O ATOM 71 CB LEU A 7 -16.665 -4.417 2.677 1.00 0.00 C ATOM 72 CG LEU A 7 -17.932 -3.548 2.519 1.00 0.00 C ATOM 73 CD1 LEU A 7 -18.666 -3.426 3.852 1.00 0.00 C ATOM 74 CD2 LEU A 7 -17.615 -2.139 2.010 1.00 0.00 C ATOM 0 H LEU A 7 -17.466 -6.211 1.000 1.00 0.00 H new ATOM 0 HA LEU A 7 -15.708 -3.859 0.857 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -16.930 -5.332 3.207 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -15.948 -3.883 3.301 1.00 0.00 H new ATOM 0 HG LEU A 7 -18.559 -4.050 1.782 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -19.556 -2.810 3.722 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -18.958 -4.417 4.199 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -18.009 -2.963 4.588 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -18.540 -1.569 1.916 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -16.950 -1.639 2.714 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -17.129 -2.205 1.036 1.00 0.00 H new ATOM 86 N CYS A 8 -14.570 -6.812 1.004 1.00 0.00 N ATOM 87 CA CYS A 8 -13.378 -7.636 1.161 1.00 0.00 C ATOM 88 C CYS A 8 -13.165 -8.633 0.000 1.00 0.00 C ATOM 89 O CYS A 8 -12.419 -9.606 0.139 1.00 0.00 O ATOM 90 CB CYS A 8 -13.437 -8.327 2.524 1.00 0.00 C ATOM 91 SG CYS A 8 -11.806 -8.789 3.163 1.00 0.00 S ATOM 0 H CYS A 8 -15.296 -7.246 0.434 1.00 0.00 H new ATOM 0 HA CYS A 8 -12.502 -6.988 1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -13.926 -7.665 3.239 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -14.055 -9.221 2.444 1.00 0.00 H new ATOM 96 N ALA A 9 -13.757 -8.400 -1.172 1.00 0.00 N ATOM 97 CA ALA A 9 -13.631 -9.208 -2.387 1.00 0.00 C ATOM 98 C ALA A 9 -12.266 -9.029 -3.075 1.00 0.00 C ATOM 99 O ALA A 9 -12.147 -9.160 -4.294 1.00 0.00 O ATOM 100 CB ALA A 9 -14.787 -8.848 -3.333 1.00 0.00 C ATOM 0 H ALA A 9 -14.372 -7.597 -1.307 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.688 -10.262 -2.115 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -14.709 -9.441 -4.244 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.737 -9.059 -2.843 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -14.735 -7.789 -3.584 1.00 0.00 H new ATOM 106 N TRP A 10 -11.206 -8.761 -2.313 1.00 0.00 N ATOM 107 CA TRP A 10 -9.826 -8.623 -2.740 1.00 0.00 C ATOM 108 C TRP A 10 -9.209 -9.870 -3.395 1.00 0.00 C ATOM 109 O TRP A 10 -8.020 -9.858 -3.716 1.00 0.00 O ATOM 110 CB TRP A 10 -9.036 -8.118 -1.525 1.00 0.00 C ATOM 111 CG TRP A 10 -8.569 -9.133 -0.520 1.00 0.00 C ATOM 112 CD1 TRP A 10 -9.246 -9.467 0.599 1.00 0.00 C ATOM 113 CD2 TRP A 10 -7.319 -9.891 -0.458 1.00 0.00 C ATOM 114 NE1 TRP A 10 -8.530 -10.390 1.327 1.00 0.00 N ATOM 115 CE2 TRP A 10 -7.327 -10.677 0.732 1.00 0.00 C ATOM 116 CE3 TRP A 10 -6.157 -9.969 -1.255 1.00 0.00 C ATOM 117 CZ2 TRP A 10 -6.262 -11.513 1.094 1.00 0.00 C ATOM 118 CZ3 TRP A 10 -5.082 -10.807 -0.903 1.00 0.00 C ATOM 119 CH2 TRP A 10 -5.136 -11.586 0.264 1.00 0.00 C ATOM 0 H TRP A 10 -11.304 -8.626 -1.307 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.783 -7.906 -3.560 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.160 -7.585 -1.894 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.656 -7.390 -1.002 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.209 -9.068 0.882 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.853 -10.808 2.199 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.091 -9.373 -2.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.309 -12.095 2.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.208 -10.851 -1.536 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.314 -12.238 0.520 1.00 0.00 H new ATOM 130 N ARG A 11 -9.977 -10.948 -3.590 1.00 0.00 N ATOM 131 CA ARG A 11 -9.511 -12.254 -4.046 1.00 0.00 C ATOM 132 C ARG A 11 -8.779 -12.878 -2.872 1.00 0.00 C ATOM 133 O ARG A 11 -7.569 -13.102 -2.919 1.00 0.00 O ATOM 134 CB ARG A 11 -8.777 -12.176 -5.398 1.00 0.00 C ATOM 135 CG ARG A 11 -8.813 -13.499 -6.180 1.00 0.00 C ATOM 136 CD ARG A 11 -8.355 -13.331 -7.638 1.00 0.00 C ATOM 137 NE ARG A 11 -9.161 -12.328 -8.363 1.00 0.00 N ATOM 138 CZ ARG A 11 -8.787 -11.111 -8.781 1.00 0.00 C ATOM 139 NH1 ARG A 11 -7.521 -10.713 -8.681 1.00 0.00 N ATOM 140 NH2 ARG A 11 -9.681 -10.289 -9.313 1.00 0.00 N ATOM 0 H ARG A 11 -10.984 -10.929 -3.426 1.00 0.00 H new ATOM 0 HA ARG A 11 -10.323 -12.932 -4.310 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.227 -11.390 -6.004 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.739 -11.891 -5.225 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.174 -14.229 -5.683 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.827 -13.900 -6.164 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.306 -13.034 -7.656 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.423 -14.290 -8.152 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.123 -12.595 -8.572 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.820 -11.337 -8.282 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.252 -9.784 -9.004 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.653 -10.583 -9.404 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.396 -9.363 -9.631 1.00 0.00 H new ATOM 154 N CYS A 12 -9.533 -13.104 -1.795 1.00 0.00 N ATOM 155 CA CYS A 12 -9.042 -13.612 -0.519 1.00 0.00 C ATOM 156 C CYS A 12 -8.544 -15.065 -0.595 1.00 0.00 C ATOM 157 O CYS A 12 -8.097 -15.624 0.401 1.00 0.00 O ATOM 158 CB CYS A 12 -10.141 -13.457 0.546 1.00 0.00 C ATOM 159 SG CYS A 12 -11.377 -14.788 0.620 1.00 0.00 S ATOM 0 H CYS A 12 -10.538 -12.931 -1.790 1.00 0.00 H new ATOM 0 HA CYS A 12 -8.171 -13.018 -0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.663 -13.378 1.523 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -10.661 -12.516 0.368 1.00 0.00 H new HETATM 164 N NH2 A 13 -8.655 -15.741 -1.729 1.00 0.00 N TER 167 NH2 A 13