USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 107 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 40 HIS : no HD1:sc= -0.0166 X(o=-0.017,f=-0.32) USER MOD Single : A 41 ASN : amide:sc= -0.0388 K(o=-0.039,f=-2!) USER MOD Single : A 44 GLN : amide:sc= -0.0942 X(o=-0.094,f=-0.51) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 36 2.124 11.593 1.083 1.00 0.00 N ATOM 42 CA ARG A 36 1.946 10.147 1.400 1.00 0.00 C ATOM 43 C ARG A 36 0.635 9.624 0.810 1.00 0.00 C ATOM 44 O ARG A 36 0.444 8.433 0.663 1.00 0.00 O ATOM 45 CB ARG A 36 1.913 10.079 2.927 1.00 0.00 C ATOM 46 CG ARG A 36 1.546 8.660 3.368 1.00 0.00 C ATOM 47 CD ARG A 36 2.426 7.654 2.627 1.00 0.00 C ATOM 48 NE ARG A 36 1.960 6.319 3.099 1.00 0.00 N ATOM 49 CZ ARG A 36 2.771 5.542 3.763 1.00 0.00 C ATOM 50 NH1 ARG A 36 3.240 5.925 4.919 1.00 0.00 N ATOM 51 NH2 ARG A 36 3.113 4.383 3.271 1.00 0.00 N ATOM 0 HA ARG A 36 2.743 9.534 0.979 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.885 10.358 3.335 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.187 10.792 3.318 1.00 0.00 H new ATOM 0 HG2 ARG A 36 1.682 8.555 4.444 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.494 8.463 3.159 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.316 7.752 1.547 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.481 7.808 2.855 1.00 0.00 H new ATOM 0 HE ARG A 36 1.007 6.013 2.903 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.973 6.831 5.303 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.874 5.318 5.439 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.746 4.084 2.367 1.00 0.00 H new ATOM 0 HH22 ARG A 36 3.747 3.776 3.790 1.00 0.00 H new ATOM 65 N ILE A 37 -0.268 10.501 0.468 1.00 0.00 N ATOM 66 CA ILE A 37 -1.561 10.042 -0.114 1.00 0.00 C ATOM 67 C ILE A 37 -1.293 9.165 -1.336 1.00 0.00 C ATOM 68 O ILE A 37 -2.124 8.378 -1.743 1.00 0.00 O ATOM 69 CB ILE A 37 -2.296 11.320 -0.521 1.00 0.00 C ATOM 70 CG1 ILE A 37 -2.479 12.217 0.705 1.00 0.00 C ATOM 71 CG2 ILE A 37 -3.667 10.956 -1.094 1.00 0.00 C ATOM 72 CD1 ILE A 37 -3.049 11.390 1.859 1.00 0.00 C ATOM 0 H ILE A 37 -0.168 11.511 0.566 1.00 0.00 H new ATOM 0 HA ILE A 37 -2.146 9.449 0.589 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.714 11.850 -1.275 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.524 12.656 0.994 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -3.150 13.043 0.468 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -4.193 11.865 -1.385 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -3.538 10.316 -1.967 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -4.248 10.427 -0.339 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.180 12.027 2.733 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.013 10.973 1.566 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -2.361 10.580 2.101 1.00 0.00 H new ATOM 84 N TRP A 38 -0.135 9.292 -1.922 1.00 0.00 N ATOM 85 CA TRP A 38 0.184 8.459 -3.115 1.00 0.00 C ATOM 86 C TRP A 38 0.432 7.011 -2.688 1.00 0.00 C ATOM 87 O TRP A 38 0.079 6.079 -3.384 1.00 0.00 O ATOM 88 CB TRP A 38 1.451 9.076 -3.705 1.00 0.00 C ATOM 89 CG TRP A 38 1.083 10.278 -4.512 1.00 0.00 C ATOM 90 CD1 TRP A 38 1.373 11.555 -4.178 1.00 0.00 C ATOM 91 CD2 TRP A 38 0.358 10.340 -5.775 1.00 0.00 C ATOM 92 NE1 TRP A 38 0.878 12.398 -5.156 1.00 0.00 N ATOM 93 CE2 TRP A 38 0.242 11.697 -6.161 1.00 0.00 C ATOM 94 CE3 TRP A 38 -0.204 9.361 -6.613 1.00 0.00 C ATOM 95 CZ2 TRP A 38 -0.409 12.068 -7.339 1.00 0.00 C ATOM 96 CZ3 TRP A 38 -0.860 9.732 -7.799 1.00 0.00 C ATOM 97 CH2 TRP A 38 -0.962 11.083 -8.161 1.00 0.00 C ATOM 0 H TRP A 38 0.601 9.934 -1.628 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.629 8.442 -3.841 1.00 0.00 H new ATOM 0 HB2 TRP A 38 2.139 9.356 -2.907 1.00 0.00 H new ATOM 0 HB3 TRP A 38 1.967 8.348 -4.330 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.905 11.867 -3.291 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.971 13.414 -5.137 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -0.131 8.318 -6.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -0.485 13.110 -7.613 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -1.288 8.972 -8.436 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -1.467 11.362 -9.074 1.00 0.00 H new ATOM 108 N LEU A 39 1.028 6.814 -1.544 1.00 0.00 N ATOM 109 CA LEU A 39 1.288 5.425 -1.071 1.00 0.00 C ATOM 110 C LEU A 39 -0.034 4.745 -0.710 1.00 0.00 C ATOM 111 O LEU A 39 -0.181 3.545 -0.830 1.00 0.00 O ATOM 112 CB LEU A 39 2.168 5.586 0.168 1.00 0.00 C ATOM 113 CG LEU A 39 3.418 6.388 -0.199 1.00 0.00 C ATOM 114 CD1 LEU A 39 4.391 6.382 0.981 1.00 0.00 C ATOM 115 CD2 LEU A 39 4.089 5.754 -1.419 1.00 0.00 C ATOM 0 H LEU A 39 1.346 7.553 -0.917 1.00 0.00 H new ATOM 0 HA LEU A 39 1.769 4.808 -1.830 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.615 6.095 0.957 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.451 4.608 0.557 1.00 0.00 H new ATOM 0 HG LEU A 39 3.137 7.415 -0.432 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.282 6.953 0.721 1.00 0.00 H new ATOM 0 HD12 LEU A 39 3.912 6.833 1.850 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.673 5.355 1.215 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.980 6.324 -1.682 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.371 4.727 -1.186 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.395 5.758 -2.259 1.00 0.00 H new ATOM 127 N HIS A 40 -0.998 5.507 -0.272 1.00 0.00 N ATOM 128 CA HIS A 40 -2.312 4.908 0.095 1.00 0.00 C ATOM 129 C HIS A 40 -2.946 4.248 -1.131 1.00 0.00 C ATOM 130 O HIS A 40 -3.553 3.199 -1.040 1.00 0.00 O ATOM 131 CB HIS A 40 -3.166 6.083 0.576 1.00 0.00 C ATOM 132 CG HIS A 40 -4.528 5.582 0.971 1.00 0.00 C ATOM 133 ND1 HIS A 40 -5.590 5.551 0.080 1.00 0.00 N ATOM 134 CD2 HIS A 40 -5.016 5.088 2.155 1.00 0.00 C ATOM 135 CE1 HIS A 40 -6.655 5.054 0.737 1.00 0.00 C ATOM 136 NE2 HIS A 40 -6.360 4.756 2.005 1.00 0.00 N ATOM 0 H HIS A 40 -0.933 6.518 -0.152 1.00 0.00 H new ATOM 0 HA HIS A 40 -2.217 4.137 0.860 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.686 6.572 1.424 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -3.256 6.829 -0.214 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.445 4.974 3.064 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -7.629 4.913 0.293 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -6.985 4.368 2.712 1.00 0.00 H new ATOM 144 N ASN A 41 -2.805 4.853 -2.276 1.00 0.00 N ATOM 145 CA ASN A 41 -3.393 4.260 -3.511 1.00 0.00 C ATOM 146 C ASN A 41 -2.826 2.857 -3.736 1.00 0.00 C ATOM 147 O ASN A 41 -3.534 1.941 -4.105 1.00 0.00 O ATOM 148 CB ASN A 41 -2.969 5.198 -4.642 1.00 0.00 C ATOM 149 CG ASN A 41 -3.753 4.855 -5.910 1.00 0.00 C ATOM 150 OD1 ASN A 41 -4.541 3.931 -5.919 1.00 0.00 O ATOM 151 ND2 ASN A 41 -3.571 5.567 -6.988 1.00 0.00 N ATOM 0 H ASN A 41 -2.308 5.733 -2.412 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.477 4.162 -3.450 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.152 6.234 -4.357 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -1.899 5.102 -4.826 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.090 5.347 -7.838 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -2.909 6.343 -6.981 1.00 0.00 H new ATOM 158 N LEU A 42 -1.552 2.680 -3.510 1.00 0.00 N ATOM 159 CA LEU A 42 -0.940 1.336 -3.705 1.00 0.00 C ATOM 160 C LEU A 42 -1.521 0.345 -2.693 1.00 0.00 C ATOM 161 O LEU A 42 -1.677 -0.826 -2.975 1.00 0.00 O ATOM 162 CB LEU A 42 0.554 1.542 -3.457 1.00 0.00 C ATOM 163 CG LEU A 42 1.092 2.591 -4.435 1.00 0.00 C ATOM 164 CD1 LEU A 42 2.611 2.697 -4.285 1.00 0.00 C ATOM 165 CD2 LEU A 42 0.748 2.178 -5.867 1.00 0.00 C ATOM 0 H LEU A 42 -0.909 3.409 -3.199 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.135 0.930 -4.698 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.722 1.866 -2.430 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.088 0.601 -3.586 1.00 0.00 H new ATOM 0 HG LEU A 42 0.637 3.557 -4.217 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.994 3.443 -4.981 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.856 2.992 -3.265 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.066 1.731 -4.502 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.131 2.925 -6.563 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.202 1.211 -6.086 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.334 2.103 -5.974 1.00 0.00 H new ATOM 177 N GLY A 43 -1.845 0.808 -1.517 1.00 0.00 N ATOM 178 CA GLY A 43 -2.419 -0.104 -0.489 1.00 0.00 C ATOM 179 C GLY A 43 -3.723 -0.702 -1.016 1.00 0.00 C ATOM 180 O GLY A 43 -4.063 -1.833 -0.726 1.00 0.00 O ATOM 0 H GLY A 43 -1.737 1.779 -1.224 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.710 -0.898 -0.254 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.604 0.442 0.436 1.00 0.00 H new ATOM 184 N GLN A 44 -4.458 0.048 -1.790 1.00 0.00 N ATOM 185 CA GLN A 44 -5.740 -0.478 -2.338 1.00 0.00 C ATOM 186 C GLN A 44 -5.474 -1.709 -3.208 1.00 0.00 C ATOM 187 O GLN A 44 -6.248 -2.645 -3.230 1.00 0.00 O ATOM 188 CB GLN A 44 -6.310 0.661 -3.183 1.00 0.00 C ATOM 189 CG GLN A 44 -7.738 0.315 -3.610 1.00 0.00 C ATOM 190 CD GLN A 44 -8.676 0.454 -2.410 1.00 0.00 C ATOM 191 OE1 GLN A 44 -8.657 1.455 -1.721 1.00 0.00 O ATOM 192 NE2 GLN A 44 -9.504 -0.515 -2.128 1.00 0.00 N ATOM 0 H GLN A 44 -4.226 1.002 -2.067 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.430 -0.785 -1.552 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -6.305 1.589 -2.612 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.686 0.824 -4.062 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -8.059 0.977 -4.415 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -7.776 -0.702 -3.999 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -9.521 -1.356 -2.705 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -10.134 -0.432 -1.330 1.00 0.00 H new ATOM 201 N HIS A 45 -4.382 -1.716 -3.923 1.00 0.00 N ATOM 202 CA HIS A 45 -4.065 -2.888 -4.786 1.00 0.00 C ATOM 203 C HIS A 45 -3.856 -4.133 -3.921 1.00 0.00 C ATOM 204 O HIS A 45 -4.256 -5.224 -4.276 1.00 0.00 O ATOM 205 CB HIS A 45 -2.772 -2.511 -5.508 1.00 0.00 C ATOM 206 CG HIS A 45 -2.366 -3.632 -6.426 1.00 0.00 C ATOM 207 ND1 HIS A 45 -3.097 -3.964 -7.556 1.00 0.00 N ATOM 208 CD2 HIS A 45 -1.309 -4.507 -6.394 1.00 0.00 C ATOM 209 CE1 HIS A 45 -2.476 -4.998 -8.152 1.00 0.00 C ATOM 210 NE2 HIS A 45 -1.379 -5.369 -7.484 1.00 0.00 N ATOM 0 H HIS A 45 -3.696 -0.961 -3.946 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.868 -3.117 -5.487 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.915 -1.593 -6.078 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.982 -2.316 -4.783 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.539 -4.524 -5.637 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.822 -5.471 -9.059 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.733 -6.121 -7.722 1.00 0.00 H new ATOM 218 N ILE A 46 -3.236 -3.977 -2.783 1.00 0.00 N ATOM 219 CA ILE A 46 -3.003 -5.149 -1.892 1.00 0.00 C ATOM 220 C ILE A 46 -4.337 -5.668 -1.350 1.00 0.00 C ATOM 221 O ILE A 46 -4.505 -6.847 -1.104 1.00 0.00 O ATOM 222 CB ILE A 46 -2.139 -4.612 -0.750 1.00 0.00 C ATOM 223 CG1 ILE A 46 -0.792 -4.139 -1.304 1.00 0.00 C ATOM 224 CG2 ILE A 46 -1.907 -5.721 0.276 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.015 -3.419 -0.199 1.00 0.00 C ATOM 0 H ILE A 46 -2.881 -3.088 -2.432 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.523 -5.977 -2.414 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.648 -3.774 -0.273 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.219 -4.990 -1.673 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -0.949 -3.469 -2.150 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.291 -5.340 1.091 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -2.865 -6.057 0.672 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -1.399 -6.558 -0.202 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.945 -3.081 -0.590 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.588 -2.560 0.148 1.00 0.00 H new ATOM 0 HD13 ILE A 46 0.153 -4.103 0.633 1.00 0.00 H new ATOM 237 N TYR A 47 -5.284 -4.793 -1.160 1.00 0.00 N ATOM 238 CA TYR A 47 -6.610 -5.225 -0.631 1.00 0.00 C ATOM 239 C TYR A 47 -7.280 -6.200 -1.602 1.00 0.00 C ATOM 240 O TYR A 47 -8.003 -7.090 -1.202 1.00 0.00 O ATOM 241 CB TYR A 47 -7.425 -3.938 -0.516 1.00 0.00 C ATOM 242 CG TYR A 47 -8.777 -4.251 0.079 1.00 0.00 C ATOM 243 CD1 TYR A 47 -8.944 -4.260 1.469 1.00 0.00 C ATOM 244 CD2 TYR A 47 -9.862 -4.531 -0.760 1.00 0.00 C ATOM 245 CE1 TYR A 47 -10.197 -4.551 2.021 1.00 0.00 C ATOM 246 CE2 TYR A 47 -11.116 -4.822 -0.207 1.00 0.00 C ATOM 247 CZ TYR A 47 -11.283 -4.832 1.183 1.00 0.00 C ATOM 248 OH TYR A 47 -12.518 -5.118 1.727 1.00 0.00 O ATOM 0 H TYR A 47 -5.198 -3.794 -1.348 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.524 -5.743 0.324 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -6.899 -3.216 0.109 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.545 -3.482 -1.499 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.106 -4.043 2.115 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.733 -4.523 -1.832 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -10.326 -4.559 3.093 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -11.954 -5.039 -0.853 1.00 0.00 H new ATOM 0 HH TYR A 47 -13.161 -5.288 1.007 1.00 0.00 H new