USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 107 hydrogens (5 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 8 SER OG : rot 144:sc= 0.607 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.021 -8.298 1.605 1.00 0.00 C HETATM 2 O ACE A 1 -7.840 -8.850 0.520 1.00 0.00 O HETATM 3 CH3 ACE A 1 -9.085 -8.809 2.572 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.614 -9.100 3.511 1.00 0.00 H new HETATM 0 H2 ACE A 1 -9.814 -8.021 2.761 1.00 0.00 H new HETATM 0 H3 ACE A 1 -9.589 -9.672 2.136 1.00 0.00 H new ATOM 7 N GLY A 2 -7.322 -7.241 2.007 1.00 0.00 N ATOM 8 CA GLY A 2 -6.281 -6.666 1.164 1.00 0.00 C ATOM 9 C GLY A 2 -5.656 -5.445 1.823 1.00 0.00 C ATOM 10 O GLY A 2 -6.001 -5.090 2.954 1.00 0.00 O ATOM 0 H GLY A 2 -7.456 -6.770 2.902 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -5.511 -7.413 0.971 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.703 -6.386 0.199 1.00 0.00 H new ATOM 14 N CYS A 3 -4.722 -4.813 1.114 1.00 0.00 N ATOM 15 CA CYS A 3 -4.048 -3.649 1.653 1.00 0.00 C ATOM 16 C CYS A 3 -4.999 -2.440 1.676 1.00 0.00 C ATOM 17 O CYS A 3 -5.719 -2.195 0.708 1.00 0.00 O ATOM 18 CB CYS A 3 -2.818 -3.305 0.811 1.00 0.00 C ATOM 19 SG CYS A 3 -1.433 -2.905 1.907 1.00 0.00 S ATOM 0 H CYS A 3 -4.423 -5.088 0.178 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.735 -3.882 2.671 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.557 -4.146 0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.035 -2.460 0.158 1.00 0.00 H new ATOM 24 N PRO A 4 -5.011 -1.684 2.746 1.00 0.00 N ATOM 25 CA PRO A 4 -5.891 -0.485 2.882 1.00 0.00 C ATOM 26 C PRO A 4 -5.463 0.658 1.963 1.00 0.00 C ATOM 27 O PRO A 4 -6.240 1.573 1.694 1.00 0.00 O ATOM 28 CB PRO A 4 -5.739 -0.091 4.355 1.00 0.00 C ATOM 29 CG PRO A 4 -4.410 -0.623 4.764 1.00 0.00 C ATOM 30 CD PRO A 4 -4.189 -1.881 3.948 1.00 0.00 C ATOM 0 HA PRO A 4 -6.921 -0.700 2.596 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.786 0.991 4.481 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.538 -0.517 4.962 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.623 0.107 4.574 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.390 -0.843 5.831 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.137 -2.010 3.694 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.496 -2.771 4.498 1.00 0.00 H new ATOM 38 N CYS A 5 -4.222 0.598 1.484 1.00 0.00 N ATOM 39 CA CYS A 5 -3.708 1.634 0.601 1.00 0.00 C ATOM 40 C CYS A 5 -4.160 1.379 -0.829 1.00 0.00 C ATOM 41 O CYS A 5 -4.000 0.275 -1.356 1.00 0.00 O ATOM 42 CB CYS A 5 -2.176 1.667 0.674 1.00 0.00 C ATOM 43 SG CYS A 5 -1.665 2.114 2.354 1.00 0.00 S ATOM 0 H CYS A 5 -3.562 -0.151 1.692 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.100 2.599 0.922 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.767 0.693 0.404 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.782 2.388 -0.042 1.00 0.00 H new ATOM 48 N GLU A 6 -4.717 2.409 -1.461 1.00 0.00 N ATOM 49 CA GLU A 6 -5.170 2.272 -2.833 1.00 0.00 C ATOM 50 C GLU A 6 -4.819 3.533 -3.645 1.00 0.00 C ATOM 51 O GLU A 6 -5.396 4.603 -3.424 1.00 0.00 O ATOM 52 CB GLU A 6 -6.673 2.046 -2.873 1.00 0.00 C ATOM 53 CG GLU A 6 -7.120 1.863 -4.331 1.00 0.00 C ATOM 54 CD GLU A 6 -6.482 0.608 -4.929 1.00 0.00 C ATOM 55 OE1 GLU A 6 -6.078 -0.251 -4.164 1.00 0.00 O ATOM 56 OE2 GLU A 6 -6.412 0.525 -6.146 1.00 0.00 O ATOM 0 H GLU A 6 -4.862 3.331 -1.049 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.665 1.412 -3.274 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.936 1.165 -2.287 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -7.192 2.894 -2.425 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -8.206 1.785 -4.378 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.838 2.737 -4.917 1.00 0.00 H new ATOM 63 N PRO A 7 -3.896 3.450 -4.571 1.00 0.00 N ATOM 64 CA PRO A 7 -3.161 2.190 -4.888 1.00 0.00 C ATOM 65 C PRO A 7 -2.281 1.740 -3.720 1.00 0.00 C ATOM 66 O PRO A 7 -1.858 2.550 -2.893 1.00 0.00 O ATOM 67 CB PRO A 7 -2.321 2.548 -6.111 1.00 0.00 C ATOM 68 CG PRO A 7 -2.172 4.031 -6.051 1.00 0.00 C ATOM 69 CD PRO A 7 -3.459 4.565 -5.435 1.00 0.00 C ATOM 0 HA PRO A 7 -3.836 1.354 -5.074 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.351 2.052 -6.083 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.812 2.237 -7.033 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.307 4.311 -5.449 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.016 4.447 -7.046 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.286 5.476 -4.863 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.203 4.803 -6.195 1.00 0.00 H new ATOM 77 N SER A 8 -2.031 0.439 -3.645 1.00 0.00 N ATOM 78 CA SER A 8 -1.217 -0.112 -2.566 1.00 0.00 C ATOM 79 C SER A 8 0.238 0.313 -2.707 1.00 0.00 C ATOM 80 O SER A 8 0.991 0.314 -1.732 1.00 0.00 O ATOM 81 CB SER A 8 -1.303 -1.635 -2.580 1.00 0.00 C ATOM 82 OG SER A 8 -0.601 -2.135 -3.707 1.00 0.00 O ATOM 0 H SER A 8 -2.376 -0.251 -4.312 1.00 0.00 H new ATOM 0 HA SER A 8 -1.601 0.272 -1.621 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.878 -2.043 -1.663 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.345 -1.951 -2.617 1.00 0.00 H new ATOM 0 HG SER A 8 -0.159 -2.977 -3.470 1.00 0.00 H new ATOM 88 N TYR A 9 0.630 0.669 -3.927 1.00 0.00 N ATOM 89 CA TYR A 9 2.000 1.088 -4.183 1.00 0.00 C ATOM 90 C TYR A 9 2.349 2.309 -3.332 1.00 0.00 C ATOM 91 O TYR A 9 3.522 2.627 -3.152 1.00 0.00 O ATOM 92 CB TYR A 9 2.185 1.418 -5.666 1.00 0.00 C ATOM 93 CG TYR A 9 2.266 2.913 -5.849 1.00 0.00 C ATOM 94 CD1 TYR A 9 3.511 3.549 -5.862 1.00 0.00 C ATOM 95 CD2 TYR A 9 1.100 3.661 -6.008 1.00 0.00 C ATOM 96 CE1 TYR A 9 3.587 4.934 -6.029 1.00 0.00 C ATOM 97 CE2 TYR A 9 1.171 5.047 -6.175 1.00 0.00 C ATOM 98 CZ TYR A 9 2.414 5.686 -6.187 1.00 0.00 C ATOM 99 OH TYR A 9 2.489 7.053 -6.350 1.00 0.00 O ATOM 0 H TYR A 9 0.022 0.675 -4.746 1.00 0.00 H new ATOM 0 HA TYR A 9 2.668 0.269 -3.916 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.093 0.946 -6.043 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.353 1.016 -6.244 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.414 2.969 -5.743 1.00 0.00 H new ATOM 0 HD2 TYR A 9 0.139 3.168 -6.002 1.00 0.00 H new ATOM 0 HE1 TYR A 9 4.549 5.425 -6.036 1.00 0.00 H new ATOM 0 HE2 TYR A 9 0.266 5.624 -6.295 1.00 0.00 H new ATOM 0 HH TYR A 9 1.586 7.421 -6.447 1.00 0.00 H new ATOM 109 N LEU A 10 1.327 2.991 -2.816 1.00 0.00 N ATOM 110 CA LEU A 10 1.544 4.163 -1.984 1.00 0.00 C ATOM 111 C LEU A 10 2.148 3.770 -0.645 1.00 0.00 C ATOM 112 O LEU A 10 2.788 4.587 0.014 1.00 0.00 O ATOM 113 CB LEU A 10 0.222 4.896 -1.760 1.00 0.00 C ATOM 114 CG LEU A 10 -0.211 5.587 -3.053 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.650 6.087 -2.907 1.00 0.00 C ATOM 116 CD2 LEU A 10 0.713 6.779 -3.336 1.00 0.00 C ATOM 0 H LEU A 10 0.347 2.750 -2.961 1.00 0.00 H new ATOM 0 HA LEU A 10 2.242 4.824 -2.498 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.545 4.192 -1.438 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.334 5.631 -0.963 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.151 4.877 -3.878 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.959 6.580 -3.829 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.310 5.243 -2.708 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.707 6.795 -2.080 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.402 7.270 -4.258 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.655 7.488 -2.510 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.739 6.427 -3.441 1.00 0.00 H new ATOM 128 N CYS A 11 1.936 2.523 -0.242 1.00 0.00 N ATOM 129 CA CYS A 11 2.459 2.049 1.030 1.00 0.00 C ATOM 130 C CYS A 11 3.386 0.858 0.814 1.00 0.00 C ATOM 131 O CYS A 11 3.061 -0.275 1.155 1.00 0.00 O ATOM 132 CB CYS A 11 1.300 1.629 1.938 1.00 0.00 C ATOM 133 SG CYS A 11 0.136 3.005 2.117 1.00 0.00 S ATOM 0 H CYS A 11 1.410 1.829 -0.773 1.00 0.00 H new ATOM 0 HA CYS A 11 3.022 2.857 1.498 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.791 0.762 1.517 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.680 1.332 2.915 1.00 0.00 H new ATOM 138 N PRO A 12 4.543 1.108 0.258 1.00 0.00 N ATOM 139 CA PRO A 12 5.563 0.048 -0.003 1.00 0.00 C ATOM 140 C PRO A 12 6.100 -0.563 1.288 1.00 0.00 C ATOM 141 O PRO A 12 6.600 -1.689 1.293 1.00 0.00 O ATOM 142 CB PRO A 12 6.669 0.769 -0.777 1.00 0.00 C ATOM 143 CG PRO A 12 6.488 2.219 -0.482 1.00 0.00 C ATOM 144 CD PRO A 12 5.009 2.431 -0.184 1.00 0.00 C ATOM 0 HA PRO A 12 5.142 -0.791 -0.557 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.655 0.426 -0.463 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.589 0.574 -1.846 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.100 2.519 0.369 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.802 2.827 -1.330 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.862 3.185 0.589 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.468 2.770 -1.068 1.00 0.00 H new ATOM 152 N TRP A 13 5.988 0.181 2.381 1.00 0.00 N ATOM 153 CA TRP A 13 6.451 -0.304 3.670 1.00 0.00 C ATOM 154 C TRP A 13 5.535 -1.409 4.188 1.00 0.00 C ATOM 155 O TRP A 13 5.878 -2.105 5.149 1.00 0.00 O ATOM 156 CB TRP A 13 6.493 0.842 4.683 1.00 0.00 C ATOM 157 CG TRP A 13 5.160 1.512 4.733 1.00 0.00 C ATOM 158 CD1 TRP A 13 4.109 1.086 5.465 1.00 0.00 C ATOM 159 CD2 TRP A 13 4.723 2.723 4.053 1.00 0.00 C ATOM 160 NE1 TRP A 13 3.045 1.947 5.266 1.00 0.00 N ATOM 161 CE2 TRP A 13 3.376 2.976 4.407 1.00 0.00 C ATOM 162 CE3 TRP A 13 5.357 3.618 3.175 1.00 0.00 C ATOM 163 CZ2 TRP A 13 2.682 4.075 3.901 1.00 0.00 C ATOM 164 CZ3 TRP A 13 4.661 4.726 2.665 1.00 0.00 C ATOM 165 CH2 TRP A 13 3.327 4.956 3.031 1.00 0.00 C ATOM 0 H TRP A 13 5.583 1.117 2.399 1.00 0.00 H new ATOM 0 HA TRP A 13 7.455 -0.708 3.541 1.00 0.00 H new ATOM 0 HB2 TRP A 13 6.757 0.460 5.669 1.00 0.00 H new ATOM 0 HB3 TRP A 13 7.263 1.561 4.403 1.00 0.00 H new ATOM 0 HD1 TRP A 13 4.100 0.214 6.103 1.00 0.00 H new ATOM 0 HE1 TRP A 13 2.129 1.836 5.700 1.00 0.00 H new ATOM 0 HE3 TRP A 13 6.386 3.453 2.891 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.652 4.243 4.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 5.156 5.405 1.987 1.00 0.00 H new ATOM 0 HH2 TRP A 13 2.799 5.814 2.640 1.00 0.00 H new ATOM 176 N LEU A 14 4.370 -1.568 3.550 1.00 0.00 N ATOM 177 CA LEU A 14 3.431 -2.590 3.963 1.00 0.00 C ATOM 178 C LEU A 14 3.606 -3.855 3.113 1.00 0.00 C ATOM 179 O LEU A 14 3.327 -3.845 1.916 1.00 0.00 O ATOM 180 CB LEU A 14 1.998 -2.080 3.824 1.00 0.00 C ATOM 181 CG LEU A 14 1.557 -1.454 5.149 1.00 0.00 C ATOM 182 CD1 LEU A 14 0.259 -0.679 4.935 1.00 0.00 C ATOM 183 CD2 LEU A 14 1.320 -2.558 6.193 1.00 0.00 C ATOM 0 H LEU A 14 4.067 -1.004 2.756 1.00 0.00 H new ATOM 0 HA LEU A 14 3.628 -2.831 5.007 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.937 -1.344 3.022 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.332 -2.900 3.556 1.00 0.00 H new ATOM 0 HG LEU A 14 2.336 -0.780 5.505 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.057 -0.232 5.877 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.422 0.107 4.197 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.515 -1.358 4.577 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.006 -2.107 7.134 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.542 -3.234 5.838 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.243 -3.116 6.348 1.00 0.00 H new ATOM 195 N PRO A 15 4.064 -4.939 3.694 1.00 0.00 N ATOM 196 CA PRO A 15 4.273 -6.221 2.955 1.00 0.00 C ATOM 197 C PRO A 15 3.013 -6.667 2.217 1.00 0.00 C ATOM 198 O PRO A 15 3.081 -7.184 1.101 1.00 0.00 O ATOM 199 CB PRO A 15 4.637 -7.214 4.064 1.00 0.00 C ATOM 200 CG PRO A 15 5.180 -6.382 5.174 1.00 0.00 C ATOM 201 CD PRO A 15 4.436 -5.067 5.110 1.00 0.00 C ATOM 0 HA PRO A 15 5.038 -6.135 2.183 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.763 -7.780 4.388 1.00 0.00 H new ATOM 0 HB3 PRO A 15 5.375 -7.938 3.717 1.00 0.00 H new ATOM 0 HG2 PRO A 15 5.029 -6.869 6.137 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.253 -6.229 5.059 1.00 0.00 H new ATOM 0 HD2 PRO A 15 3.557 -5.074 5.755 1.00 0.00 H new ATOM 0 HD3 PRO A 15 5.063 -4.237 5.435 1.00 0.00 H new ATOM 209 N GLY A 16 1.864 -6.460 2.848 1.00 0.00 N ATOM 210 CA GLY A 16 0.589 -6.837 2.245 1.00 0.00 C ATOM 211 C GLY A 16 0.339 -6.055 0.961 1.00 0.00 C ATOM 212 O GLY A 16 -0.177 -6.594 -0.017 1.00 0.00 O ATOM 0 H GLY A 16 1.787 -6.036 3.772 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.586 -7.906 2.030 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.220 -6.652 2.951 1.00 0.00 H new ATOM 216 N CYS A 17 0.703 -4.776 0.977 1.00 0.00 N ATOM 217 CA CYS A 17 0.509 -3.919 -0.184 1.00 0.00 C ATOM 218 C CYS A 17 1.273 -4.463 -1.386 1.00 0.00 C ATOM 219 O CYS A 17 2.484 -4.678 -1.312 1.00 0.00 O ATOM 220 CB CYS A 17 0.985 -2.495 0.126 1.00 0.00 C ATOM 221 SG CYS A 17 -0.359 -1.542 0.877 1.00 0.00 S ATOM 0 H CYS A 17 1.132 -4.313 1.778 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.555 -3.900 -0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.840 -2.528 0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.320 -2.007 -0.789 1.00 0.00 H new HETATM 226 N NH2 A 18 0.634 -4.702 -2.495 1.00 0.00 N TER 229 NH2 A 18