USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 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 Single : A 9 GLN : amide:sc= -0.311 X(o=-0.31,f=0) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0657 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 -7.633 7.714 3.528 1.00 0.00 N ATOM 22 CA CYS A 2 -7.299 6.299 3.248 1.00 0.00 C ATOM 23 C CYS A 2 -8.386 5.268 3.680 1.00 0.00 C ATOM 24 O CYS A 2 -8.666 5.177 4.881 1.00 0.00 O ATOM 25 CB CYS A 2 -5.912 5.970 3.801 1.00 0.00 C ATOM 26 SG CYS A 2 -5.528 4.216 3.890 1.00 0.00 S ATOM 0 HA CYS A 2 -7.279 6.195 2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.163 6.460 3.178 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.825 6.397 4.800 1.00 0.00 H new ATOM 31 N PRO A 3 -8.975 4.453 2.755 1.00 0.00 N ATOM 32 CA PRO A 3 -9.919 3.363 3.108 1.00 0.00 C ATOM 33 C PRO A 3 -9.241 2.178 3.882 1.00 0.00 C ATOM 34 O PRO A 3 -8.175 1.746 3.432 1.00 0.00 O ATOM 35 CB PRO A 3 -10.459 2.899 1.733 1.00 0.00 C ATOM 36 CG PRO A 3 -10.044 3.966 0.718 1.00 0.00 C ATOM 37 CD PRO A 3 -8.782 4.595 1.300 1.00 0.00 C ATOM 0 HA PRO A 3 -10.695 3.709 3.791 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.047 1.927 1.463 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.543 2.790 1.759 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -9.851 3.526 -0.260 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.830 4.710 0.583 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.883 4.081 0.961 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.681 5.640 1.007 1.00 0.00 H new ATOM 45 N PRO A 4 -9.798 1.593 4.983 1.00 0.00 N ATOM 46 CA PRO A 4 -9.207 0.405 5.669 1.00 0.00 C ATOM 47 C PRO A 4 -8.908 -0.893 4.852 1.00 0.00 C ATOM 48 O PRO A 4 -7.919 -1.569 5.146 1.00 0.00 O ATOM 49 CB PRO A 4 -10.196 0.147 6.824 1.00 0.00 C ATOM 50 CG PRO A 4 -10.860 1.498 7.091 1.00 0.00 C ATOM 51 CD PRO A 4 -10.952 2.154 5.712 1.00 0.00 C ATOM 0 HA PRO A 4 -8.183 0.650 5.951 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.934 -0.607 6.550 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.679 -0.220 7.711 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.846 1.375 7.539 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -10.270 2.102 7.780 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.893 1.916 5.217 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -10.894 3.240 5.780 1.00 0.00 H new ATOM 59 N VAL A 5 -9.721 -1.218 3.824 1.00 0.00 N ATOM 60 CA VAL A 5 -9.394 -2.285 2.827 1.00 0.00 C ATOM 61 C VAL A 5 -8.187 -1.895 1.912 1.00 0.00 C ATOM 62 O VAL A 5 -7.304 -2.735 1.749 1.00 0.00 O ATOM 63 CB VAL A 5 -10.650 -2.796 2.060 1.00 0.00 C ATOM 64 CG1 VAL A 5 -10.364 -3.908 1.020 1.00 0.00 C ATOM 65 CG2 VAL A 5 -11.806 -3.282 2.969 1.00 0.00 C ATOM 0 H VAL A 5 -10.616 -0.759 3.654 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.048 -3.152 3.389 1.00 0.00 H new ATOM 0 HB VAL A 5 -10.964 -1.893 1.536 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.295 -4.202 0.536 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.667 -3.534 0.270 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -9.928 -4.772 1.522 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -12.638 -3.619 2.351 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.458 -4.107 3.591 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -12.137 -2.462 3.606 1.00 0.00 H new ATOM 75 N CYS A 6 -8.115 -0.660 1.364 1.00 0.00 N ATOM 76 CA CYS A 6 -6.885 -0.148 0.693 1.00 0.00 C ATOM 77 C CYS A 6 -5.565 -0.011 1.514 1.00 0.00 C ATOM 78 O CYS A 6 -4.494 0.038 0.901 1.00 0.00 O ATOM 79 CB CYS A 6 -7.165 1.197 0.012 1.00 0.00 C ATOM 80 SG CYS A 6 -7.762 0.978 -1.671 1.00 0.00 S ATOM 0 H CYS A 6 -8.890 0.004 1.370 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.674 -0.961 -0.002 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.904 1.751 0.591 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.254 1.796 0.000 1.00 0.00 H new ATOM 85 N VAL A 7 -5.609 0.012 2.861 1.00 0.00 N ATOM 86 CA VAL A 7 -4.393 -0.193 3.722 1.00 0.00 C ATOM 87 C VAL A 7 -3.628 -1.527 3.398 1.00 0.00 C ATOM 88 O VAL A 7 -2.403 -1.514 3.255 1.00 0.00 O ATOM 89 CB VAL A 7 -4.708 0.055 5.240 1.00 0.00 C ATOM 90 CG1 VAL A 7 -3.518 -0.220 6.192 1.00 0.00 C ATOM 91 CG2 VAL A 7 -5.181 1.505 5.522 1.00 0.00 C ATOM 0 H VAL A 7 -6.466 0.169 3.390 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.667 0.577 3.461 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.503 -0.662 5.444 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.822 -0.024 7.220 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.209 -1.261 6.097 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.684 0.431 5.930 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.385 1.621 6.587 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.402 2.206 5.223 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.089 1.708 4.955 1.00 0.00 H new ATOM 101 N ALA A 8 -4.367 -2.629 3.207 1.00 0.00 N ATOM 102 CA ALA A 8 -3.889 -3.821 2.461 1.00 0.00 C ATOM 103 C ALA A 8 -3.782 -3.630 0.907 1.00 0.00 C ATOM 104 O ALA A 8 -2.728 -3.923 0.336 1.00 0.00 O ATOM 105 CB ALA A 8 -4.831 -4.986 2.839 1.00 0.00 C ATOM 0 H ALA A 8 -5.318 -2.727 3.563 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.858 -4.024 2.751 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.521 -5.890 2.314 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.785 -5.157 3.915 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.853 -4.734 2.555 1.00 0.00 H new ATOM 111 N GLN A 9 -4.861 -3.174 0.232 1.00 0.00 N ATOM 112 CA GLN A 9 -5.062 -3.300 -1.229 1.00 0.00 C ATOM 113 C GLN A 9 -4.959 -1.924 -1.932 1.00 0.00 C ATOM 114 O GLN A 9 -5.976 -1.312 -2.277 1.00 0.00 O ATOM 115 CB GLN A 9 -6.455 -3.951 -1.518 1.00 0.00 C ATOM 116 CG GLN A 9 -6.864 -5.227 -0.761 1.00 0.00 C ATOM 117 CD GLN A 9 -6.103 -6.496 -1.175 1.00 0.00 C ATOM 118 OE1 GLN A 9 -6.400 -7.112 -2.198 1.00 0.00 O ATOM 119 NE2 GLN A 9 -5.118 -6.917 -0.398 1.00 0.00 N ATOM 0 H GLN A 9 -5.633 -2.698 0.698 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.274 -3.939 -1.628 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.216 -3.196 -1.321 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -6.496 -4.175 -2.584 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.714 -5.063 0.306 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.930 -5.395 -0.911 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.879 -6.400 0.448 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.598 -7.759 -0.645 1.00 0.00 H new ATOM 128 N CYS A 10 -3.735 -1.414 -2.133 1.00 0.00 N ATOM 129 CA CYS A 10 -3.547 0.018 -2.484 1.00 0.00 C ATOM 130 C CYS A 10 -3.495 0.248 -4.013 1.00 0.00 C ATOM 131 O CYS A 10 -2.484 0.139 -4.711 1.00 0.00 O ATOM 132 CB CYS A 10 -2.294 0.521 -1.753 1.00 0.00 C ATOM 133 SG CYS A 10 -2.053 2.290 -1.992 1.00 0.00 S ATOM 0 H CYS A 10 -2.871 -1.952 -2.063 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.409 0.599 -2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.382 0.306 -0.688 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.419 -0.018 -2.116 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.985 2.672 -1.356 1.00 0.00 H new ATOM 138 N VAL A 11 -4.703 0.580 -4.448 1.00 0.00 N ATOM 139 CA VAL A 11 -5.123 0.712 -5.849 1.00 0.00 C ATOM 140 C VAL A 11 -5.240 2.213 -6.273 1.00 0.00 C ATOM 141 O VAL A 11 -5.222 3.097 -5.410 1.00 0.00 O ATOM 142 CB VAL A 11 -6.449 -0.091 -6.032 1.00 0.00 C ATOM 143 CG1 VAL A 11 -6.271 -1.584 -5.695 1.00 0.00 C ATOM 144 CG2 VAL A 11 -7.659 0.440 -5.224 1.00 0.00 C ATOM 0 H VAL A 11 -5.465 0.777 -3.800 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.370 0.293 -6.516 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.676 0.047 -7.089 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.218 -2.104 -5.836 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.517 -2.018 -6.352 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.951 -1.687 -4.658 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -8.530 -0.185 -5.420 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.425 0.414 -4.160 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.874 1.466 -5.523 1.00 0.00 H new ATOM 154 N PRO A 12 -5.424 2.546 -7.579 1.00 0.00 N ATOM 155 CA PRO A 12 -5.680 3.943 -8.021 1.00 0.00 C ATOM 156 C PRO A 12 -6.996 4.684 -7.663 1.00 0.00 C ATOM 157 O PRO A 12 -7.026 5.910 -7.817 1.00 0.00 O ATOM 158 CB PRO A 12 -5.481 3.865 -9.551 1.00 0.00 C ATOM 159 CG PRO A 12 -4.713 2.570 -9.826 1.00 0.00 C ATOM 160 CD PRO A 12 -5.096 1.631 -8.683 1.00 0.00 C ATOM 0 HA PRO A 12 -5.003 4.577 -7.448 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.441 3.863 -10.067 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.925 4.730 -9.914 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.987 2.147 -10.793 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.638 2.746 -9.848 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.946 1.002 -8.948 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.275 0.964 -8.420 1.00 0.00 H new ATOM 168 N THR A 13 -8.022 4.011 -7.114 1.00 0.00 N ATOM 169 CA THR A 13 -9.051 4.700 -6.270 1.00 0.00 C ATOM 170 C THR A 13 -8.527 5.303 -4.923 1.00 0.00 C ATOM 171 O THR A 13 -9.126 6.259 -4.421 1.00 0.00 O ATOM 172 CB THR A 13 -10.334 3.842 -6.045 1.00 0.00 C ATOM 173 OG1 THR A 13 -10.037 2.667 -5.298 1.00 0.00 O ATOM 174 CG2 THR A 13 -11.086 3.440 -7.326 1.00 0.00 C ATOM 0 H THR A 13 -8.172 3.009 -7.228 1.00 0.00 H new ATOM 0 HA THR A 13 -9.325 5.562 -6.879 1.00 0.00 H new ATOM 0 HB THR A 13 -11.001 4.501 -5.489 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.857 2.146 -5.168 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.962 2.847 -7.063 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.402 4.337 -7.859 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.428 2.851 -7.965 1.00 0.00 H new ATOM 182 N CYS A 14 -7.437 4.751 -4.356 1.00 0.00 N ATOM 183 CA CYS A 14 -6.950 5.069 -3.014 1.00 0.00 C ATOM 184 C CYS A 14 -5.495 5.647 -2.952 1.00 0.00 C ATOM 185 O CYS A 14 -4.676 5.357 -3.833 1.00 0.00 O ATOM 186 CB CYS A 14 -7.215 3.800 -2.221 1.00 0.00 C ATOM 187 SG CYS A 14 -6.680 2.219 -2.812 1.00 0.00 S ATOM 0 H CYS A 14 -6.863 4.057 -4.835 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.473 5.917 -2.572 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.767 3.940 -1.237 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.293 3.736 -2.074 1.00 0.00 H new ATOM 192 N PRO A 15 -5.148 6.501 -1.941 1.00 0.00 N ATOM 193 CA PRO A 15 -3.908 7.324 -1.944 1.00 0.00 C ATOM 194 C PRO A 15 -2.590 6.564 -1.616 1.00 0.00 C ATOM 195 O PRO A 15 -2.583 5.378 -1.274 1.00 0.00 O ATOM 196 CB PRO A 15 -4.266 8.424 -0.913 1.00 0.00 C ATOM 197 CG PRO A 15 -5.275 7.802 0.052 1.00 0.00 C ATOM 198 CD PRO A 15 -6.068 6.855 -0.843 1.00 0.00 C ATOM 0 HA PRO A 15 -3.662 7.699 -2.937 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.377 8.761 -0.380 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.691 9.297 -1.409 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.781 7.270 0.865 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -5.915 8.557 0.508 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.386 5.969 -0.294 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.970 7.335 -1.224 1.00 0.00 H new ATOM 206 N GLN A 16 -1.467 7.296 -1.737 1.00 0.00 N ATOM 207 CA GLN A 16 -0.107 6.772 -1.430 1.00 0.00 C ATOM 208 C GLN A 16 0.299 6.658 0.068 1.00 0.00 C ATOM 209 O GLN A 16 1.086 5.774 0.415 1.00 0.00 O ATOM 210 CB GLN A 16 0.988 7.496 -2.261 1.00 0.00 C ATOM 211 CG GLN A 16 0.885 7.379 -3.803 1.00 0.00 C ATOM 212 CD GLN A 16 1.034 5.948 -4.353 1.00 0.00 C ATOM 213 OE1 GLN A 16 2.123 5.374 -4.361 1.00 0.00 O ATOM 214 NE2 GLN A 16 -0.049 5.340 -4.817 1.00 0.00 N ATOM 0 H GLN A 16 -1.468 8.267 -2.049 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.181 5.730 -1.740 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.970 8.554 -1.998 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.959 7.108 -1.955 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.079 7.777 -4.120 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.653 8.008 -4.253 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.948 5.822 -4.807 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.017 4.390 -5.184 1.00 0.00 H new ATOM 223 N TYR A 17 -0.270 7.481 0.960 1.00 0.00 N ATOM 224 CA TYR A 17 -0.418 7.157 2.392 1.00 0.00 C ATOM 225 C TYR A 17 -1.340 5.938 2.757 1.00 0.00 C ATOM 226 O TYR A 17 -1.171 5.377 3.842 1.00 0.00 O ATOM 227 CB TYR A 17 -0.794 8.483 3.098 1.00 0.00 C ATOM 228 CG TYR A 17 -2.074 9.267 2.722 1.00 0.00 C ATOM 229 CD1 TYR A 17 -3.302 8.978 3.327 1.00 0.00 C ATOM 230 CD2 TYR A 17 -1.988 10.345 1.832 1.00 0.00 C ATOM 231 CE1 TYR A 17 -4.419 9.760 3.054 1.00 0.00 C ATOM 232 CE2 TYR A 17 -3.110 11.119 1.552 1.00 0.00 C ATOM 233 CZ TYR A 17 -4.323 10.832 2.168 1.00 0.00 C ATOM 234 OH TYR A 17 -5.415 11.617 1.901 1.00 0.00 O ATOM 0 H TYR A 17 -0.644 8.397 0.710 1.00 0.00 H new ATOM 0 HA TYR A 17 0.531 6.766 2.759 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.857 8.267 4.164 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.046 9.164 2.960 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -3.383 8.144 4.009 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.045 10.577 1.360 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -5.363 9.536 3.529 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.039 11.942 0.857 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.166 12.317 1.262 1.00 0.00 H new ATOM 244 N CYS A 18 -2.248 5.492 1.858 1.00 0.00 N ATOM 245 CA CYS A 18 -2.853 4.137 1.898 1.00 0.00 C ATOM 246 C CYS A 18 -1.922 2.943 1.503 1.00 0.00 C ATOM 247 O CYS A 18 -2.190 1.813 1.916 1.00 0.00 O ATOM 248 CB CYS A 18 -4.178 4.119 1.091 1.00 0.00 C ATOM 249 SG CYS A 18 -5.536 3.431 2.054 1.00 0.00 S ATOM 0 H CYS A 18 -2.584 6.062 1.082 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.049 3.954 2.955 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.429 5.133 0.781 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.043 3.532 0.182 1.00 0.00 H new