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 X(o=0,f=-0.0014) USER MOD Single : A 41 ASN : amide:sc= -0.275 K(o=-0.27,f=-1.4) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 36 2.882 11.586 -1.210 1.00 0.00 N ATOM 42 CA ARG A 36 2.660 10.352 -0.409 1.00 0.00 C ATOM 43 C ARG A 36 1.251 9.809 -0.653 1.00 0.00 C ATOM 44 O ARG A 36 1.010 8.621 -0.567 1.00 0.00 O ATOM 45 CB ARG A 36 2.823 10.783 1.049 1.00 0.00 C ATOM 46 CG ARG A 36 2.503 9.603 1.972 1.00 0.00 C ATOM 47 CD ARG A 36 3.171 8.333 1.438 1.00 0.00 C ATOM 48 NE ARG A 36 2.852 7.282 2.443 1.00 0.00 N ATOM 49 CZ ARG A 36 3.509 7.236 3.570 1.00 0.00 C ATOM 50 NH1 ARG A 36 4.770 6.899 3.578 1.00 0.00 N ATOM 51 NH2 ARG A 36 2.905 7.532 4.688 1.00 0.00 N ATOM 0 HA ARG A 36 3.358 9.559 -0.677 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.841 11.130 1.225 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.159 11.620 1.268 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.855 9.813 2.982 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.424 9.459 2.034 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.786 8.068 0.453 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.248 8.467 1.334 1.00 0.00 H new ATOM 0 HE ARG A 36 2.120 6.598 2.251 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.243 6.671 2.703 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.283 6.863 4.459 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.921 7.799 4.681 1.00 0.00 H new ATOM 0 HH22 ARG A 36 3.417 7.496 5.569 1.00 0.00 H new ATOM 65 N ILE A 37 0.319 10.666 -0.966 1.00 0.00 N ATOM 66 CA ILE A 37 -1.067 10.188 -1.224 1.00 0.00 C ATOM 67 C ILE A 37 -1.025 9.045 -2.236 1.00 0.00 C ATOM 68 O ILE A 37 -1.910 8.215 -2.293 1.00 0.00 O ATOM 69 CB ILE A 37 -1.804 11.396 -1.804 1.00 0.00 C ATOM 70 CG1 ILE A 37 -1.851 12.516 -0.763 1.00 0.00 C ATOM 71 CG2 ILE A 37 -3.230 10.992 -2.181 1.00 0.00 C ATOM 72 CD1 ILE A 37 -2.455 13.769 -1.396 1.00 0.00 C ATOM 0 H ILE A 37 0.457 11.673 -1.054 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.559 9.813 -0.327 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.279 11.748 -2.692 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.446 12.205 0.096 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.847 12.728 -0.395 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.755 11.853 -2.594 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -3.198 10.195 -2.924 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -3.755 10.639 -1.293 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -2.490 14.569 -0.657 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -1.841 14.082 -2.241 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.465 13.551 -1.743 1.00 0.00 H new ATOM 84 N TRP A 38 0.009 8.994 -3.029 1.00 0.00 N ATOM 85 CA TRP A 38 0.124 7.901 -4.032 1.00 0.00 C ATOM 86 C TRP A 38 0.400 6.577 -3.316 1.00 0.00 C ATOM 87 O TRP A 38 -0.048 5.528 -3.735 1.00 0.00 O ATOM 88 CB TRP A 38 1.300 8.301 -4.921 1.00 0.00 C ATOM 89 CG TRP A 38 0.869 9.403 -5.834 1.00 0.00 C ATOM 90 CD1 TRP A 38 1.269 10.692 -5.743 1.00 0.00 C ATOM 91 CD2 TRP A 38 -0.044 9.337 -6.968 1.00 0.00 C ATOM 92 NE1 TRP A 38 0.662 11.421 -6.750 1.00 0.00 N ATOM 93 CE2 TRP A 38 -0.158 10.630 -7.531 1.00 0.00 C ATOM 94 CE3 TRP A 38 -0.777 8.290 -7.556 1.00 0.00 C ATOM 95 CZ2 TRP A 38 -0.969 10.876 -8.640 1.00 0.00 C ATOM 96 CZ3 TRP A 38 -1.594 8.534 -8.670 1.00 0.00 C ATOM 97 CH2 TRP A 38 -1.690 9.824 -9.211 1.00 0.00 C ATOM 0 H TRP A 38 0.779 9.663 -3.025 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.786 7.764 -4.616 1.00 0.00 H new ATOM 0 HB2 TRP A 38 2.141 8.627 -4.309 1.00 0.00 H new ATOM 0 HB3 TRP A 38 1.642 7.444 -5.501 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.951 11.087 -5.005 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.803 12.420 -6.898 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -0.710 7.293 -7.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.039 11.871 -9.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -2.153 7.723 -9.114 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -2.321 10.004 -10.069 1.00 0.00 H new ATOM 108 N LEU A 39 1.123 6.619 -2.229 1.00 0.00 N ATOM 109 CA LEU A 39 1.409 5.363 -1.482 1.00 0.00 C ATOM 110 C LEU A 39 0.118 4.847 -0.846 1.00 0.00 C ATOM 111 O LEU A 39 -0.108 3.658 -0.743 1.00 0.00 O ATOM 112 CB LEU A 39 2.417 5.759 -0.404 1.00 0.00 C ATOM 113 CG LEU A 39 2.942 4.498 0.285 1.00 0.00 C ATOM 114 CD1 LEU A 39 3.814 3.709 -0.694 1.00 0.00 C ATOM 115 CD2 LEU A 39 3.773 4.890 1.509 1.00 0.00 C ATOM 0 H LEU A 39 1.526 7.466 -1.828 1.00 0.00 H new ATOM 0 HA LEU A 39 1.799 4.572 -2.123 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.243 6.315 -0.848 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.946 6.417 0.326 1.00 0.00 H new ATOM 0 HG LEU A 39 2.101 3.881 0.602 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.189 2.810 -0.204 1.00 0.00 H new ATOM 0 HD12 LEU A 39 3.221 3.428 -1.564 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.654 4.326 -1.012 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.146 3.991 1.999 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.614 5.508 1.195 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.151 5.451 2.206 1.00 0.00 H new ATOM 127 N HIS A 40 -0.733 5.741 -0.424 1.00 0.00 N ATOM 128 CA HIS A 40 -2.017 5.314 0.200 1.00 0.00 C ATOM 129 C HIS A 40 -2.854 4.543 -0.821 1.00 0.00 C ATOM 130 O HIS A 40 -3.465 3.539 -0.510 1.00 0.00 O ATOM 131 CB HIS A 40 -2.714 6.616 0.602 1.00 0.00 C ATOM 132 CG HIS A 40 -3.997 6.295 1.320 1.00 0.00 C ATOM 133 ND1 HIS A 40 -4.014 5.666 2.555 1.00 0.00 N ATOM 134 CD2 HIS A 40 -5.312 6.508 0.988 1.00 0.00 C ATOM 135 CE1 HIS A 40 -5.302 5.525 2.919 1.00 0.00 C ATOM 136 NE2 HIS A 40 -6.134 6.021 2.000 1.00 0.00 N ATOM 0 H HIS A 40 -0.595 6.750 -0.484 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.870 4.656 1.057 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.062 7.207 1.246 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.920 7.219 -0.282 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.656 6.981 0.080 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -5.624 5.066 3.842 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -7.153 6.039 2.033 1.00 0.00 H new ATOM 144 N ASN A 41 -2.877 5.002 -2.041 1.00 0.00 N ATOM 145 CA ASN A 41 -3.662 4.293 -3.091 1.00 0.00 C ATOM 146 C ASN A 41 -3.072 2.902 -3.327 1.00 0.00 C ATOM 147 O ASN A 41 -3.776 1.961 -3.637 1.00 0.00 O ATOM 148 CB ASN A 41 -3.518 5.156 -4.346 1.00 0.00 C ATOM 149 CG ASN A 41 -4.121 6.538 -4.087 1.00 0.00 C ATOM 150 OD1 ASN A 41 -3.512 7.546 -4.389 1.00 0.00 O ATOM 151 ND2 ASN A 41 -5.301 6.629 -3.538 1.00 0.00 N ATOM 0 H ASN A 41 -2.386 5.838 -2.357 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.707 4.158 -2.811 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.466 5.251 -4.616 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.021 4.680 -5.187 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.712 7.546 -3.362 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.812 5.783 -3.285 1.00 0.00 H new ATOM 158 N LEU A 42 -1.784 2.766 -3.173 1.00 0.00 N ATOM 159 CA LEU A 42 -1.144 1.435 -3.379 1.00 0.00 C ATOM 160 C LEU A 42 -1.667 0.443 -2.339 1.00 0.00 C ATOM 161 O LEU A 42 -1.813 -0.733 -2.605 1.00 0.00 O ATOM 162 CB LEU A 42 0.353 1.683 -3.187 1.00 0.00 C ATOM 163 CG LEU A 42 1.138 0.413 -3.532 1.00 0.00 C ATOM 164 CD1 LEU A 42 0.610 -0.182 -4.839 1.00 0.00 C ATOM 165 CD2 LEU A 42 2.620 0.759 -3.694 1.00 0.00 C ATOM 0 H LEU A 42 -1.146 3.519 -2.913 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.360 1.013 -4.360 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.679 2.507 -3.822 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.553 1.977 -2.157 1.00 0.00 H new ATOM 0 HG LEU A 42 1.017 -0.314 -2.729 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.171 -1.085 -5.081 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.445 -0.430 -4.726 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.728 0.544 -5.643 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.180 -0.144 -3.939 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.738 1.488 -4.496 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.999 1.179 -2.763 1.00 0.00 H new ATOM 177 N GLY A 43 -1.960 0.911 -1.155 1.00 0.00 N ATOM 178 CA GLY A 43 -2.482 -0.003 -0.103 1.00 0.00 C ATOM 179 C GLY A 43 -3.753 -0.680 -0.618 1.00 0.00 C ATOM 180 O GLY A 43 -4.022 -1.828 -0.323 1.00 0.00 O ATOM 0 H GLY A 43 -1.860 1.886 -0.873 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.732 -0.753 0.150 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.696 0.555 0.809 1.00 0.00 H new ATOM 184 N GLN A 44 -4.530 0.022 -1.394 1.00 0.00 N ATOM 185 CA GLN A 44 -5.780 -0.578 -1.940 1.00 0.00 C ATOM 186 C GLN A 44 -5.438 -1.798 -2.795 1.00 0.00 C ATOM 187 O GLN A 44 -6.163 -2.772 -2.825 1.00 0.00 O ATOM 188 CB GLN A 44 -6.407 0.523 -2.796 1.00 0.00 C ATOM 189 CG GLN A 44 -7.807 0.092 -3.239 1.00 0.00 C ATOM 190 CD GLN A 44 -8.437 1.202 -4.083 1.00 0.00 C ATOM 191 OE1 GLN A 44 -7.890 2.281 -4.194 1.00 0.00 O ATOM 192 NE2 GLN A 44 -9.573 0.980 -4.688 1.00 0.00 N ATOM 0 H GLN A 44 -4.354 0.987 -1.674 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.459 -0.916 -1.157 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -6.464 1.452 -2.228 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.783 0.720 -3.668 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.750 -0.831 -3.816 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -8.429 -0.115 -2.368 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -10.032 0.074 -4.595 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -10.001 1.713 -5.254 1.00 0.00 H new ATOM 201 N HIS A 45 -4.330 -1.756 -3.487 1.00 0.00 N ATOM 202 CA HIS A 45 -3.939 -2.919 -4.331 1.00 0.00 C ATOM 203 C HIS A 45 -3.807 -4.162 -3.452 1.00 0.00 C ATOM 204 O HIS A 45 -4.200 -5.248 -3.829 1.00 0.00 O ATOM 205 CB HIS A 45 -2.588 -2.538 -4.935 1.00 0.00 C ATOM 206 CG HIS A 45 -2.154 -3.607 -5.900 1.00 0.00 C ATOM 207 ND1 HIS A 45 -2.827 -3.847 -7.088 1.00 0.00 N ATOM 208 CD2 HIS A 45 -1.119 -4.508 -5.868 1.00 0.00 C ATOM 209 CE1 HIS A 45 -2.196 -4.856 -7.715 1.00 0.00 C ATOM 210 NE2 HIS A 45 -1.148 -5.296 -7.015 1.00 0.00 N ATOM 0 H HIS A 45 -3.682 -0.969 -3.503 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.673 -3.144 -5.105 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.664 -1.579 -5.447 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.845 -2.421 -4.147 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.392 -4.593 -5.073 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.500 -5.261 -8.669 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.506 -6.048 -7.267 1.00 0.00 H new ATOM 218 N ILE A 46 -3.264 -4.007 -2.276 1.00 0.00 N ATOM 219 CA ILE A 46 -3.116 -5.176 -1.363 1.00 0.00 C ATOM 220 C ILE A 46 -4.495 -5.752 -1.044 1.00 0.00 C ATOM 221 O ILE A 46 -4.672 -6.949 -0.930 1.00 0.00 O ATOM 222 CB ILE A 46 -2.465 -4.614 -0.099 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.102 -4.013 -0.448 1.00 0.00 C ATOM 224 CG2 ILE A 46 -2.281 -5.739 0.921 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.524 -3.316 0.786 1.00 0.00 C ATOM 0 H ILE A 46 -2.916 -3.122 -1.908 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.520 -5.977 -1.800 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.104 -3.839 0.324 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.424 -4.795 -0.789 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.205 -3.301 -1.267 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.817 -5.340 1.823 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.252 -6.166 1.171 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -1.643 -6.514 0.497 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.447 -2.887 0.540 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.200 -2.523 1.106 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.407 -4.041 1.592 1.00 0.00 H new ATOM 237 N TYR A 47 -5.473 -4.903 -0.905 1.00 0.00 N ATOM 238 CA TYR A 47 -6.849 -5.387 -0.598 1.00 0.00 C ATOM 239 C TYR A 47 -7.360 -6.265 -1.741 1.00 0.00 C ATOM 240 O TYR A 47 -8.094 -7.211 -1.533 1.00 0.00 O ATOM 241 CB TYR A 47 -7.695 -4.120 -0.472 1.00 0.00 C ATOM 242 CG TYR A 47 -9.101 -4.493 -0.065 1.00 0.00 C ATOM 243 CD1 TYR A 47 -9.429 -4.611 1.291 1.00 0.00 C ATOM 244 CD2 TYR A 47 -10.074 -4.723 -1.044 1.00 0.00 C ATOM 245 CE1 TYR A 47 -10.732 -4.958 1.667 1.00 0.00 C ATOM 246 CE2 TYR A 47 -11.377 -5.071 -0.667 1.00 0.00 C ATOM 247 CZ TYR A 47 -11.706 -5.188 0.688 1.00 0.00 C ATOM 248 OH TYR A 47 -12.989 -5.531 1.059 1.00 0.00 O ATOM 0 H TYR A 47 -5.380 -3.891 -0.991 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.886 -5.990 0.309 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -7.257 -3.449 0.267 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.710 -3.584 -1.421 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.677 -4.434 2.046 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.820 -4.632 -2.090 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -10.986 -5.048 2.713 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -12.128 -5.249 -1.422 1.00 0.00 H new ATOM 0 HH TYR A 47 -13.539 -5.654 0.258 1.00 0.00 H new