USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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 2 THR OG1 : rot 180:sc= -0.298 USER MOD Single : A 5 GLN : amide:sc= -0.112 X(o=-0.11,f=-0.37) USER MOD Single : A 7 GLN : amide:sc= -0.0711 K(o=-0.071,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -8.123 -5.857 -2.398 1.00 0.00 N ATOM 19 CA THR A 2 -9.016 -5.467 -1.313 1.00 0.00 C ATOM 20 C THR A 2 -8.452 -4.271 -0.547 1.00 0.00 C ATOM 21 O THR A 2 -7.237 -4.131 -0.406 1.00 0.00 O ATOM 22 CB THR A 2 -9.232 -6.640 -0.355 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.854 -6.203 0.840 1.00 0.00 O ATOM 24 CG2 THR A 2 -7.947 -7.344 0.028 1.00 0.00 C ATOM 0 HA THR A 2 -9.973 -5.181 -1.750 1.00 0.00 H new ATOM 0 HB THR A 2 -9.866 -7.343 -0.896 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.985 -6.967 1.439 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.171 -8.165 0.709 1.00 0.00 H new ATOM 0 HG22 THR A 2 -7.466 -7.736 -0.868 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.278 -6.638 0.519 1.00 0.00 H new ATOM 32 N PRO A 3 -9.332 -3.388 -0.042 1.00 0.00 N ATOM 33 CA PRO A 3 -8.911 -2.203 0.713 1.00 0.00 C ATOM 34 C PRO A 3 -7.994 -2.555 1.878 1.00 0.00 C ATOM 35 O PRO A 3 -7.059 -1.819 2.192 1.00 0.00 O ATOM 36 CB PRO A 3 -10.229 -1.619 1.229 1.00 0.00 C ATOM 37 CG PRO A 3 -11.264 -2.118 0.281 1.00 0.00 C ATOM 38 CD PRO A 3 -10.799 -3.476 -0.162 1.00 0.00 C ATOM 0 HA PRO A 3 -8.337 -1.512 0.096 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.435 -1.947 2.248 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.200 -0.530 1.245 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -12.239 -2.178 0.764 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -11.371 -1.445 -0.570 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.207 -4.266 0.468 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.107 -3.693 -1.185 1.00 0.00 H new ATOM 46 N ALA A 4 -8.267 -3.689 2.517 1.00 0.00 N ATOM 47 CA ALA A 4 -7.470 -4.143 3.647 1.00 0.00 C ATOM 48 C ALA A 4 -6.000 -4.274 3.264 1.00 0.00 C ATOM 49 O ALA A 4 -5.111 -4.032 4.080 1.00 0.00 O ATOM 50 CB ALA A 4 -8.002 -5.470 4.168 1.00 0.00 C ATOM 0 H ALA A 4 -9.037 -4.310 2.269 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.547 -3.397 4.438 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.397 -5.798 5.013 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.036 -5.347 4.489 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.954 -6.217 3.376 1.00 0.00 H new ATOM 56 N GLN A 5 -5.753 -4.660 2.017 1.00 0.00 N ATOM 57 CA GLN A 5 -4.392 -4.824 1.522 1.00 0.00 C ATOM 58 C GLN A 5 -3.849 -3.505 0.981 1.00 0.00 C ATOM 59 O GLN A 5 -2.709 -3.131 1.256 1.00 0.00 O ATOM 60 CB GLN A 5 -4.349 -5.894 0.429 1.00 0.00 C ATOM 61 CG GLN A 5 -4.722 -7.282 0.923 1.00 0.00 C ATOM 62 CD GLN A 5 -3.763 -7.803 1.975 1.00 0.00 C ATOM 63 OE1 GLN A 5 -2.551 -7.622 1.871 1.00 0.00 O ATOM 64 NE2 GLN A 5 -4.305 -8.454 2.999 1.00 0.00 N ATOM 0 H GLN A 5 -6.479 -4.865 1.330 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.764 -5.141 2.355 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.028 -5.609 -0.374 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.346 -5.926 0.003 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.730 -7.258 1.336 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.739 -7.972 0.079 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.316 -8.581 3.045 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.710 -8.826 3.739 1.00 0.00 H new ATOM 73 N ARG A 6 -4.675 -2.804 0.210 1.00 0.00 N ATOM 74 CA ARG A 6 -4.284 -1.528 -0.370 1.00 0.00 C ATOM 75 C ARG A 6 -3.888 -0.535 0.717 1.00 0.00 C ATOM 76 O ARG A 6 -2.914 0.204 0.575 1.00 0.00 O ATOM 77 CB ARG A 6 -5.427 -0.954 -1.208 1.00 0.00 C ATOM 78 CG ARG A 6 -4.958 -0.189 -2.434 1.00 0.00 C ATOM 79 CD ARG A 6 -4.069 0.984 -2.054 1.00 0.00 C ATOM 80 NE ARG A 6 -4.345 2.164 -2.870 1.00 0.00 N ATOM 81 CZ ARG A 6 -3.902 2.324 -4.115 1.00 0.00 C ATOM 82 NH1 ARG A 6 -3.156 1.389 -4.687 1.00 0.00 N ATOM 83 NH2 ARG A 6 -4.206 3.426 -4.788 1.00 0.00 N ATOM 0 H ARG A 6 -5.622 -3.101 -0.027 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.421 -1.699 -1.013 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.078 -1.768 -1.525 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.027 -0.291 -0.584 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.412 -0.861 -3.096 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.822 0.174 -2.990 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.219 1.227 -1.002 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.023 0.699 -2.170 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.910 2.909 -2.462 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.918 0.541 -4.173 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.820 1.518 -5.641 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.778 4.149 -4.351 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.868 3.551 -5.742 1.00 0.00 H new ATOM 97 N GLN A 7 -4.655 -0.526 1.802 1.00 0.00 N ATOM 98 CA GLN A 7 -4.390 0.372 2.921 1.00 0.00 C ATOM 99 C GLN A 7 -2.977 0.173 3.457 1.00 0.00 C ATOM 100 O GLN A 7 -2.357 1.108 3.963 1.00 0.00 O ATOM 101 CB GLN A 7 -5.411 0.144 4.037 1.00 0.00 C ATOM 102 CG GLN A 7 -5.440 1.257 5.074 1.00 0.00 C ATOM 103 CD GLN A 7 -6.435 2.348 4.730 1.00 0.00 C ATOM 104 OE1 GLN A 7 -6.163 3.212 3.898 1.00 0.00 O ATOM 105 NE2 GLN A 7 -7.597 2.311 5.372 1.00 0.00 N ATOM 0 H GLN A 7 -5.466 -1.131 1.931 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.479 1.397 2.561 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.403 0.044 3.596 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.187 -0.799 4.535 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.691 0.835 6.047 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.445 1.693 5.162 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.779 1.575 6.055 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.307 3.018 5.183 1.00 0.00 H new ATOM 114 N ALA A 8 -2.473 -1.051 3.344 1.00 0.00 N ATOM 115 CA ALA A 8 -1.136 -1.371 3.815 1.00 0.00 C ATOM 116 C ALA A 8 -0.087 -0.553 3.073 1.00 0.00 C ATOM 117 O ALA A 8 0.819 0.017 3.681 1.00 0.00 O ATOM 118 CB ALA A 8 -0.863 -2.859 3.656 1.00 0.00 C ATOM 0 H ALA A 8 -2.973 -1.837 2.929 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.076 -1.116 4.873 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.142 -3.085 4.013 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.590 -3.426 4.237 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.945 -3.134 2.604 1.00 0.00 H new ATOM 124 N ARG A 9 -0.220 -0.499 1.752 1.00 0.00 N ATOM 125 CA ARG A 9 0.710 0.245 0.917 1.00 0.00 C ATOM 126 C ARG A 9 0.730 1.721 1.303 1.00 0.00 C ATOM 127 O ARG A 9 1.748 2.399 1.159 1.00 0.00 O ATOM 128 CB ARG A 9 0.334 0.098 -0.559 1.00 0.00 C ATOM 129 CG ARG A 9 0.227 -1.347 -1.021 1.00 0.00 C ATOM 130 CD ARG A 9 1.598 -1.981 -1.191 1.00 0.00 C ATOM 131 NE ARG A 9 1.533 -3.229 -1.948 1.00 0.00 N ATOM 132 CZ ARG A 9 2.490 -4.154 -1.936 1.00 0.00 C ATOM 133 NH1 ARG A 9 3.587 -3.976 -1.210 1.00 0.00 N ATOM 134 NH2 ARG A 9 2.350 -5.262 -2.652 1.00 0.00 N ATOM 0 H ARG A 9 -0.967 -0.965 1.237 1.00 0.00 H new ATOM 0 HA ARG A 9 1.707 -0.166 1.074 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.619 0.598 -0.734 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.079 0.611 -1.168 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.352 -1.920 -0.297 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.314 -1.389 -1.966 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.260 -1.282 -1.701 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.033 -2.174 -0.210 1.00 0.00 H new ATOM 0 HE ARG A 9 0.706 -3.402 -2.519 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.700 -3.126 -0.657 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.317 -4.689 -1.205 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.509 -5.405 -3.211 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.083 -5.971 -2.643 1.00 0.00 H new ATOM 148 N LEU A 10 -0.405 2.216 1.790 1.00 0.00 N ATOM 149 CA LEU A 10 -0.526 3.609 2.192 1.00 0.00 C ATOM 150 C LEU A 10 0.334 3.925 3.416 1.00 0.00 C ATOM 151 O LEU A 10 0.495 5.089 3.783 1.00 0.00 O ATOM 152 CB LEU A 10 -1.990 3.949 2.484 1.00 0.00 C ATOM 153 CG LEU A 10 -2.852 4.220 1.249 1.00 0.00 C ATOM 154 CD1 LEU A 10 -4.304 3.865 1.523 1.00 0.00 C ATOM 155 CD2 LEU A 10 -2.728 5.675 0.823 1.00 0.00 C ATOM 0 H LEU A 10 -1.256 1.668 1.915 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.167 4.221 1.365 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.433 3.126 3.044 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.021 4.827 3.130 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.494 3.591 0.434 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.901 4.064 0.633 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.378 2.808 1.780 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.676 4.467 2.352 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.347 5.851 -0.057 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.060 6.322 1.635 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.688 5.897 0.585 1.00 0.00 H new