USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=2 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 HE2:sc= -2.25 X(o=-2.2,f=-2.1!) USER MOD Single : A 41 ASN : amide:sc= -0.0225 K(o=-0.022,f=-2!) USER MOD Single : A 44 GLN : amide:sc= -0.0551 X(o=-0.055,f=-0.33) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.0053) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 36 2.866 11.994 -0.193 1.00 0.00 N ATOM 42 CA ARG A 36 2.814 10.568 0.238 1.00 0.00 C ATOM 43 C ARG A 36 1.402 10.010 0.050 1.00 0.00 C ATOM 44 O ARG A 36 1.214 8.823 -0.131 1.00 0.00 O ATOM 45 CB ARG A 36 3.195 10.580 1.719 1.00 0.00 C ATOM 46 CG ARG A 36 3.062 9.165 2.290 1.00 0.00 C ATOM 47 CD ARG A 36 3.715 8.161 1.336 1.00 0.00 C ATOM 48 NE ARG A 36 3.421 6.826 1.924 1.00 0.00 N ATOM 49 CZ ARG A 36 4.326 6.213 2.637 1.00 0.00 C ATOM 50 NH1 ARG A 36 4.714 6.722 3.773 1.00 0.00 N ATOM 51 NH2 ARG A 36 4.844 5.093 2.211 1.00 0.00 N ATOM 0 HA ARG A 36 3.485 9.938 -0.346 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.217 10.938 1.840 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.550 11.267 2.266 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.536 9.112 3.270 1.00 0.00 H new ATOM 0 HG3 ARG A 36 2.010 8.916 2.431 1.00 0.00 H new ATOM 0 HD2 ARG A 36 3.305 8.248 0.330 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.789 8.331 1.259 1.00 0.00 H new ATOM 0 HE ARG A 36 2.512 6.390 1.770 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.310 7.598 4.104 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.421 6.244 4.331 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.541 4.697 1.321 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.551 4.614 2.768 1.00 0.00 H new ATOM 65 N ILE A 37 0.408 10.855 0.083 1.00 0.00 N ATOM 66 CA ILE A 37 -0.986 10.362 -0.104 1.00 0.00 C ATOM 67 C ILE A 37 -1.053 9.506 -1.366 1.00 0.00 C ATOM 68 O ILE A 37 -1.927 8.676 -1.524 1.00 0.00 O ATOM 69 CB ILE A 37 -1.838 11.622 -0.261 1.00 0.00 C ATOM 70 CG1 ILE A 37 -1.771 12.450 1.021 1.00 0.00 C ATOM 71 CG2 ILE A 37 -3.289 11.223 -0.533 1.00 0.00 C ATOM 72 CD1 ILE A 37 -2.529 13.762 0.820 1.00 0.00 C ATOM 0 H ILE A 37 0.500 11.860 0.231 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.332 9.748 0.727 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.459 12.214 -1.094 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.204 11.891 1.851 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.732 12.654 1.281 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.898 12.120 -0.645 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -3.339 10.634 -1.449 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -3.666 10.631 0.301 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -2.482 14.353 1.734 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.076 14.322 0.002 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.570 13.547 0.580 1.00 0.00 H new ATOM 84 N TRP A 38 -0.127 9.700 -2.261 1.00 0.00 N ATOM 85 CA TRP A 38 -0.118 8.898 -3.515 1.00 0.00 C ATOM 86 C TRP A 38 0.308 7.460 -3.210 1.00 0.00 C ATOM 87 O TRP A 38 -0.183 6.518 -3.800 1.00 0.00 O ATOM 88 CB TRP A 38 0.906 9.589 -4.416 1.00 0.00 C ATOM 89 CG TRP A 38 0.444 10.982 -4.713 1.00 0.00 C ATOM 90 CD1 TRP A 38 -0.732 11.514 -4.307 1.00 0.00 C ATOM 91 CD2 TRP A 38 1.123 12.028 -5.470 1.00 0.00 C ATOM 92 NE1 TRP A 38 -0.819 12.816 -4.764 1.00 0.00 N ATOM 93 CE2 TRP A 38 0.300 13.180 -5.487 1.00 0.00 C ATOM 94 CE3 TRP A 38 2.361 12.088 -6.137 1.00 0.00 C ATOM 95 CZ2 TRP A 38 0.690 14.349 -6.142 1.00 0.00 C ATOM 96 CZ3 TRP A 38 2.756 13.265 -6.797 1.00 0.00 C ATOM 97 CH2 TRP A 38 1.922 14.392 -6.799 1.00 0.00 C ATOM 0 H TRP A 38 0.627 10.382 -2.178 1.00 0.00 H new ATOM 0 HA TRP A 38 -1.099 8.845 -3.986 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.880 9.613 -3.927 1.00 0.00 H new ATOM 0 HB3 TRP A 38 1.028 9.029 -5.343 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -1.482 11.004 -3.721 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -1.613 13.432 -4.589 1.00 0.00 H new ATOM 0 HE3 TRP A 38 3.011 11.225 -6.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 0.044 15.214 -6.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 3.708 13.301 -7.306 1.00 0.00 H new ATOM 0 HH2 TRP A 38 2.232 15.293 -7.308 1.00 0.00 H new ATOM 108 N LEU A 39 1.213 7.282 -2.283 1.00 0.00 N ATOM 109 CA LEU A 39 1.659 5.903 -1.935 1.00 0.00 C ATOM 110 C LEU A 39 0.543 5.170 -1.190 1.00 0.00 C ATOM 111 O LEU A 39 0.382 3.971 -1.311 1.00 0.00 O ATOM 112 CB LEU A 39 2.874 6.094 -1.028 1.00 0.00 C ATOM 113 CG LEU A 39 3.904 6.975 -1.737 1.00 0.00 C ATOM 114 CD1 LEU A 39 5.164 7.080 -0.875 1.00 0.00 C ATOM 115 CD2 LEU A 39 4.261 6.354 -3.090 1.00 0.00 C ATOM 0 H LEU A 39 1.661 8.030 -1.754 1.00 0.00 H new ATOM 0 HA LEU A 39 1.902 5.309 -2.816 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.571 6.555 -0.088 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.314 5.127 -0.782 1.00 0.00 H new ATOM 0 HG LEU A 39 3.486 7.970 -1.893 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.899 7.708 -1.379 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.910 7.522 0.089 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.582 6.086 -0.719 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.995 6.981 -3.596 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.679 5.359 -2.935 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.363 6.279 -3.704 1.00 0.00 H new ATOM 127 N HIS A 40 -0.231 5.884 -0.422 1.00 0.00 N ATOM 128 CA HIS A 40 -1.341 5.235 0.330 1.00 0.00 C ATOM 129 C HIS A 40 -2.324 4.589 -0.648 1.00 0.00 C ATOM 130 O HIS A 40 -2.941 3.585 -0.354 1.00 0.00 O ATOM 131 CB HIS A 40 -2.017 6.368 1.103 1.00 0.00 C ATOM 132 CG HIS A 40 -1.140 6.782 2.254 1.00 0.00 C ATOM 133 ND1 HIS A 40 -1.065 6.046 3.426 1.00 0.00 N ATOM 134 CD2 HIS A 40 -0.298 7.851 2.428 1.00 0.00 C ATOM 135 CE1 HIS A 40 -0.206 6.677 4.246 1.00 0.00 C ATOM 136 NE2 HIS A 40 0.292 7.784 3.687 1.00 0.00 N ATOM 0 H HIS A 40 -0.143 6.891 -0.282 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.987 4.448 0.996 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.195 7.217 0.443 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.989 6.042 1.472 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -1.569 5.183 3.629 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -0.120 8.627 1.698 1.00 0.00 H new ATOM 0 HE1 HIS A 40 0.050 6.331 5.236 1.00 0.00 H new ATOM 144 N ASN A 41 -2.468 5.157 -1.813 1.00 0.00 N ATOM 145 CA ASN A 41 -3.406 4.577 -2.816 1.00 0.00 C ATOM 146 C ASN A 41 -2.984 3.146 -3.157 1.00 0.00 C ATOM 147 O ASN A 41 -3.804 2.297 -3.448 1.00 0.00 O ATOM 148 CB ASN A 41 -3.282 5.480 -4.043 1.00 0.00 C ATOM 149 CG ASN A 41 -4.405 5.159 -5.031 1.00 0.00 C ATOM 150 OD1 ASN A 41 -5.381 4.528 -4.674 1.00 0.00 O ATOM 151 ND2 ASN A 41 -4.311 5.571 -6.265 1.00 0.00 N ATOM 0 H ASN A 41 -1.977 5.998 -2.115 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.431 4.530 -2.449 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.335 6.527 -3.744 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -2.312 5.333 -4.519 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.056 5.364 -6.930 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.492 6.100 -6.565 1.00 0.00 H new ATOM 158 N LEU A 42 -1.708 2.871 -3.117 1.00 0.00 N ATOM 159 CA LEU A 42 -1.232 1.494 -3.434 1.00 0.00 C ATOM 160 C LEU A 42 -1.809 0.495 -2.428 1.00 0.00 C ATOM 161 O LEU A 42 -2.052 -0.652 -2.746 1.00 0.00 O ATOM 162 CB LEU A 42 0.292 1.562 -3.308 1.00 0.00 C ATOM 163 CG LEU A 42 0.839 2.623 -4.266 1.00 0.00 C ATOM 164 CD1 LEU A 42 2.368 2.614 -4.216 1.00 0.00 C ATOM 165 CD2 LEU A 42 0.373 2.314 -5.690 1.00 0.00 C ATOM 0 H LEU A 42 -0.976 3.540 -2.879 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.544 1.166 -4.426 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.572 1.804 -2.283 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.730 0.590 -3.537 1.00 0.00 H new ATOM 0 HG LEU A 42 0.471 3.605 -3.969 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.759 3.369 -4.898 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.700 2.834 -3.202 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.736 1.632 -4.513 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.762 3.070 -6.372 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.740 1.332 -5.988 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.716 2.320 -5.726 1.00 0.00 H new ATOM 177 N GLY A 43 -2.027 0.922 -1.213 1.00 0.00 N ATOM 178 CA GLY A 43 -2.587 -0.003 -0.188 1.00 0.00 C ATOM 179 C GLY A 43 -3.838 -0.683 -0.744 1.00 0.00 C ATOM 180 O GLY A 43 -4.109 -1.832 -0.461 1.00 0.00 O ATOM 0 H GLY A 43 -1.841 1.871 -0.887 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.844 -0.752 0.086 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.833 0.549 0.719 1.00 0.00 H new ATOM 184 N GLN A 44 -4.600 0.017 -1.536 1.00 0.00 N ATOM 185 CA GLN A 44 -5.833 -0.589 -2.113 1.00 0.00 C ATOM 186 C GLN A 44 -5.467 -1.785 -2.996 1.00 0.00 C ATOM 187 O GLN A 44 -6.244 -2.702 -3.169 1.00 0.00 O ATOM 188 CB GLN A 44 -6.469 0.523 -2.947 1.00 0.00 C ATOM 189 CG GLN A 44 -6.769 1.724 -2.048 1.00 0.00 C ATOM 190 CD GLN A 44 -7.765 1.312 -0.962 1.00 0.00 C ATOM 191 OE1 GLN A 44 -8.758 0.670 -1.244 1.00 0.00 O ATOM 192 NE2 GLN A 44 -7.541 1.656 0.277 1.00 0.00 N ATOM 0 H GLN A 44 -4.423 0.984 -1.809 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.513 -0.958 -1.345 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.797 0.817 -3.754 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -7.387 0.164 -3.412 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.849 2.090 -1.593 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -7.178 2.542 -2.641 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.708 2.195 0.514 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -8.199 1.386 1.008 1.00 0.00 H new ATOM 201 N HIS A 45 -4.286 -1.783 -3.553 1.00 0.00 N ATOM 202 CA HIS A 45 -3.872 -2.923 -4.419 1.00 0.00 C ATOM 203 C HIS A 45 -3.841 -4.215 -3.599 1.00 0.00 C ATOM 204 O HIS A 45 -4.234 -5.267 -4.063 1.00 0.00 O ATOM 205 CB HIS A 45 -2.470 -2.562 -4.908 1.00 0.00 C ATOM 206 CG HIS A 45 -1.991 -3.612 -5.873 1.00 0.00 C ATOM 207 ND1 HIS A 45 -2.591 -3.811 -7.106 1.00 0.00 N ATOM 208 CD2 HIS A 45 -0.972 -4.530 -5.799 1.00 0.00 C ATOM 209 CE1 HIS A 45 -1.936 -4.813 -7.719 1.00 0.00 C ATOM 210 NE2 HIS A 45 -0.939 -5.287 -6.967 1.00 0.00 N ATOM 0 H HIS A 45 -3.592 -1.043 -3.446 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.559 -3.087 -5.249 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.482 -1.586 -5.392 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.786 -2.490 -4.063 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.299 -4.647 -4.962 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.186 -5.189 -8.700 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.293 -6.041 -7.199 1.00 0.00 H new ATOM 218 N ILE A 46 -3.378 -4.142 -2.381 1.00 0.00 N ATOM 219 CA ILE A 46 -3.325 -5.365 -1.528 1.00 0.00 C ATOM 220 C ILE A 46 -4.743 -5.880 -1.268 1.00 0.00 C ATOM 221 O ILE A 46 -4.944 -7.015 -0.883 1.00 0.00 O ATOM 222 CB ILE A 46 -2.663 -4.909 -0.225 1.00 0.00 C ATOM 223 CG1 ILE A 46 -2.186 -6.131 0.562 1.00 0.00 C ATOM 224 CG2 ILE A 46 -3.670 -4.122 0.618 1.00 0.00 C ATOM 225 CD1 ILE A 46 -1.229 -5.682 1.668 1.00 0.00 C ATOM 0 H ILE A 46 -3.034 -3.289 -1.939 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.773 -6.180 -1.997 1.00 0.00 H new ATOM 0 HB ILE A 46 -1.811 -4.271 -0.459 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -3.039 -6.654 0.994 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.685 -6.833 -0.104 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -3.195 -3.799 1.545 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.008 -3.249 0.060 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -4.525 -4.757 0.851 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.888 -6.552 2.230 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.371 -5.178 1.224 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.745 -4.996 2.340 1.00 0.00 H new ATOM 237 N TYR A 47 -5.729 -5.051 -1.478 1.00 0.00 N ATOM 238 CA TYR A 47 -7.136 -5.485 -1.247 1.00 0.00 C ATOM 239 C TYR A 47 -7.533 -6.555 -2.267 1.00 0.00 C ATOM 240 O TYR A 47 -8.365 -7.400 -2.006 1.00 0.00 O ATOM 241 CB TYR A 47 -7.973 -4.221 -1.443 1.00 0.00 C ATOM 242 CG TYR A 47 -9.427 -4.537 -1.186 1.00 0.00 C ATOM 243 CD1 TYR A 47 -9.946 -4.444 0.112 1.00 0.00 C ATOM 244 CD2 TYR A 47 -10.257 -4.924 -2.244 1.00 0.00 C ATOM 245 CE1 TYR A 47 -11.294 -4.738 0.350 1.00 0.00 C ATOM 246 CE2 TYR A 47 -11.605 -5.220 -2.006 1.00 0.00 C ATOM 247 CZ TYR A 47 -12.123 -5.126 -0.709 1.00 0.00 C ATOM 248 OH TYR A 47 -13.451 -5.418 -0.473 1.00 0.00 O ATOM 0 H TYR A 47 -5.620 -4.089 -1.800 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.279 -5.921 -0.258 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -7.634 -3.438 -0.764 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.846 -3.841 -2.457 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -9.306 -4.145 0.929 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.858 -4.994 -3.245 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.694 -4.665 1.351 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -12.245 -5.521 -2.823 1.00 0.00 H new ATOM 0 HH TYR A 47 -13.885 -5.669 -1.315 1.00 0.00 H new