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=-0.0084) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 45 HIS : no HD1:sc= -1.52 K(o=-1.5,f=-8!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 36 2.008 12.138 -0.703 1.00 0.00 N ATOM 42 CA ARG A 36 2.049 10.818 -0.014 1.00 0.00 C ATOM 43 C ARG A 36 0.699 10.114 -0.153 1.00 0.00 C ATOM 44 O ARG A 36 0.625 8.903 -0.227 1.00 0.00 O ATOM 45 CB ARG A 36 2.346 11.129 1.453 1.00 0.00 C ATOM 46 CG ARG A 36 2.278 9.836 2.275 1.00 0.00 C ATOM 47 CD ARG A 36 2.994 8.704 1.528 1.00 0.00 C ATOM 48 NE ARG A 36 2.808 7.502 2.390 1.00 0.00 N ATOM 49 CZ ARG A 36 3.426 7.416 3.537 1.00 0.00 C ATOM 50 NH1 ARG A 36 4.305 8.321 3.877 1.00 0.00 N ATOM 51 NH2 ARG A 36 3.169 6.425 4.345 1.00 0.00 N ATOM 0 HA ARG A 36 2.802 10.156 -0.441 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.334 11.581 1.547 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.627 11.853 1.835 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.741 9.990 3.250 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.238 9.564 2.455 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.566 8.551 0.538 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.051 8.930 1.387 1.00 0.00 H new ATOM 0 HE ARG A 36 2.197 6.745 2.083 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.509 9.096 3.246 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.787 8.252 4.773 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.485 5.716 4.081 1.00 0.00 H new ATOM 0 HH22 ARG A 36 3.652 6.359 5.241 1.00 0.00 H new ATOM 65 N ILE A 37 -0.370 10.861 -0.202 1.00 0.00 N ATOM 66 CA ILE A 37 -1.706 10.220 -0.351 1.00 0.00 C ATOM 67 C ILE A 37 -1.651 9.232 -1.513 1.00 0.00 C ATOM 68 O ILE A 37 -2.394 8.273 -1.565 1.00 0.00 O ATOM 69 CB ILE A 37 -2.669 11.368 -0.656 1.00 0.00 C ATOM 70 CG1 ILE A 37 -2.703 12.336 0.528 1.00 0.00 C ATOM 71 CG2 ILE A 37 -4.071 10.806 -0.897 1.00 0.00 C ATOM 72 CD1 ILE A 37 -3.549 13.559 0.162 1.00 0.00 C ATOM 0 H ILE A 37 -0.376 11.879 -0.146 1.00 0.00 H new ATOM 0 HA ILE A 37 -2.019 9.670 0.536 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.332 11.898 -1.547 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.120 11.841 1.405 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.691 12.645 0.788 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -4.758 11.624 -1.114 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -4.047 10.118 -1.742 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -4.408 10.276 -0.007 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.574 14.250 1.005 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.112 14.058 -0.703 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.564 13.241 -0.077 1.00 0.00 H new ATOM 84 N TRP A 38 -0.759 9.458 -2.438 1.00 0.00 N ATOM 85 CA TRP A 38 -0.635 8.526 -3.592 1.00 0.00 C ATOM 86 C TRP A 38 -0.108 7.178 -3.100 1.00 0.00 C ATOM 87 O TRP A 38 -0.516 6.132 -3.565 1.00 0.00 O ATOM 88 CB TRP A 38 0.371 9.189 -4.535 1.00 0.00 C ATOM 89 CG TRP A 38 0.439 8.418 -5.815 1.00 0.00 C ATOM 90 CD1 TRP A 38 1.390 7.509 -6.124 1.00 0.00 C ATOM 91 CD2 TRP A 38 -0.463 8.472 -6.958 1.00 0.00 C ATOM 92 NE1 TRP A 38 1.131 7.001 -7.384 1.00 0.00 N ATOM 93 CE2 TRP A 38 0.000 7.562 -7.940 1.00 0.00 C ATOM 94 CE3 TRP A 38 -1.625 9.213 -7.238 1.00 0.00 C ATOM 95 CZ2 TRP A 38 -0.667 7.395 -9.154 1.00 0.00 C ATOM 96 CZ3 TRP A 38 -2.298 9.046 -8.460 1.00 0.00 C ATOM 97 CH2 TRP A 38 -1.820 8.139 -9.416 1.00 0.00 C ATOM 0 H TRP A 38 -0.112 10.247 -2.444 1.00 0.00 H new ATOM 0 HA TRP A 38 -1.587 8.342 -4.090 1.00 0.00 H new ATOM 0 HB2 TRP A 38 0.075 10.219 -4.734 1.00 0.00 H new ATOM 0 HB3 TRP A 38 1.355 9.225 -4.067 1.00 0.00 H new ATOM 0 HD1 TRP A 38 2.217 7.225 -5.490 1.00 0.00 H new ATOM 0 HE1 TRP A 38 1.706 6.297 -7.846 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.002 9.915 -6.509 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -0.294 6.695 -9.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.190 9.620 -8.664 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -2.342 8.016 -10.353 1.00 0.00 H new ATOM 108 N LEU A 39 0.791 7.194 -2.150 1.00 0.00 N ATOM 109 CA LEU A 39 1.331 5.912 -1.620 1.00 0.00 C ATOM 110 C LEU A 39 0.206 5.124 -0.950 1.00 0.00 C ATOM 111 O LEU A 39 0.170 3.910 -0.993 1.00 0.00 O ATOM 112 CB LEU A 39 2.389 6.320 -0.595 1.00 0.00 C ATOM 113 CG LEU A 39 3.136 5.075 -0.113 1.00 0.00 C ATOM 114 CD1 LEU A 39 3.980 4.512 -1.258 1.00 0.00 C ATOM 115 CD2 LEU A 39 4.047 5.448 1.058 1.00 0.00 C ATOM 0 H LEU A 39 1.172 8.038 -1.721 1.00 0.00 H new ATOM 0 HA LEU A 39 1.752 5.278 -2.400 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.088 7.028 -1.040 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.918 6.825 0.249 1.00 0.00 H new ATOM 0 HG LEU A 39 2.417 4.323 0.212 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.513 3.625 -0.915 1.00 0.00 H new ATOM 0 HD12 LEU A 39 3.331 4.246 -2.092 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.699 5.264 -1.584 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.579 4.561 1.402 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.766 6.200 0.734 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.445 5.849 1.874 1.00 0.00 H new ATOM 127 N HIS A 40 -0.717 5.813 -0.339 1.00 0.00 N ATOM 128 CA HIS A 40 -1.851 5.116 0.328 1.00 0.00 C ATOM 129 C HIS A 40 -2.678 4.366 -0.716 1.00 0.00 C ATOM 130 O HIS A 40 -3.189 3.292 -0.467 1.00 0.00 O ATOM 131 CB HIS A 40 -2.676 6.231 0.976 1.00 0.00 C ATOM 132 CG HIS A 40 -3.817 5.624 1.747 1.00 0.00 C ATOM 133 ND1 HIS A 40 -3.618 4.861 2.886 1.00 0.00 N ATOM 134 CD2 HIS A 40 -5.177 5.662 1.554 1.00 0.00 C ATOM 135 CE1 HIS A 40 -4.827 4.472 3.331 1.00 0.00 C ATOM 136 NE2 HIS A 40 -5.812 4.934 2.556 1.00 0.00 N ATOM 0 H HIS A 40 -0.735 6.831 -0.273 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.520 4.383 1.063 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.048 6.824 1.641 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -3.058 6.907 0.211 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.677 6.178 0.748 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -4.982 3.861 4.208 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -6.814 4.785 2.673 1.00 0.00 H new ATOM 144 N ASN A 41 -2.805 4.925 -1.888 1.00 0.00 N ATOM 145 CA ASN A 41 -3.590 4.248 -2.959 1.00 0.00 C ATOM 146 C ASN A 41 -2.944 2.904 -3.302 1.00 0.00 C ATOM 147 O ASN A 41 -3.618 1.940 -3.611 1.00 0.00 O ATOM 148 CB ASN A 41 -3.526 5.196 -4.157 1.00 0.00 C ATOM 149 CG ASN A 41 -4.514 4.731 -5.229 1.00 0.00 C ATOM 150 OD1 ASN A 41 -5.707 4.699 -5.000 1.00 0.00 O ATOM 151 ND2 ASN A 41 -4.066 4.369 -6.400 1.00 0.00 N ATOM 0 H ASN A 41 -2.398 5.823 -2.151 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.618 4.045 -2.659 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.765 6.212 -3.843 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -2.515 5.217 -4.564 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.717 4.060 -7.122 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.065 4.395 -6.594 1.00 0.00 H new ATOM 158 N LEU A 42 -1.642 2.832 -3.245 1.00 0.00 N ATOM 159 CA LEU A 42 -0.953 1.550 -3.562 1.00 0.00 C ATOM 160 C LEU A 42 -1.452 0.449 -2.625 1.00 0.00 C ATOM 161 O LEU A 42 -1.588 -0.696 -3.011 1.00 0.00 O ATOM 162 CB LEU A 42 0.533 1.827 -3.323 1.00 0.00 C ATOM 163 CG LEU A 42 0.986 2.985 -4.215 1.00 0.00 C ATOM 164 CD1 LEU A 42 2.498 3.171 -4.077 1.00 0.00 C ATOM 165 CD2 LEU A 42 0.642 2.671 -5.673 1.00 0.00 C ATOM 0 H LEU A 42 -1.026 3.605 -2.993 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.142 1.216 -4.582 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.704 2.073 -2.275 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.120 0.935 -3.541 1.00 0.00 H new ATOM 0 HG LEU A 42 0.477 3.900 -3.911 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.823 3.996 -4.712 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.744 3.394 -3.039 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.006 2.256 -4.382 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.965 3.496 -6.309 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.151 1.757 -5.978 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.435 2.537 -5.772 1.00 0.00 H new ATOM 177 N GLY A 43 -1.733 0.788 -1.396 1.00 0.00 N ATOM 178 CA GLY A 43 -2.229 -0.235 -0.437 1.00 0.00 C ATOM 179 C GLY A 43 -3.464 -0.918 -1.027 1.00 0.00 C ATOM 180 O GLY A 43 -3.763 -2.055 -0.720 1.00 0.00 O ATOM 0 H GLY A 43 -1.640 1.730 -1.016 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.451 -0.972 -0.238 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.477 0.232 0.516 1.00 0.00 H new ATOM 184 N GLN A 44 -4.180 -0.234 -1.879 1.00 0.00 N ATOM 185 CA GLN A 44 -5.390 -0.848 -2.493 1.00 0.00 C ATOM 186 C GLN A 44 -5.005 -2.142 -3.210 1.00 0.00 C ATOM 187 O GLN A 44 -5.758 -3.094 -3.244 1.00 0.00 O ATOM 188 CB GLN A 44 -5.902 0.191 -3.491 1.00 0.00 C ATOM 189 CG GLN A 44 -7.259 -0.256 -4.039 1.00 0.00 C ATOM 190 CD GLN A 44 -7.781 0.790 -5.028 1.00 0.00 C ATOM 191 OE1 GLN A 44 -7.213 1.855 -5.160 1.00 0.00 O ATOM 192 NE2 GLN A 44 -8.846 0.527 -5.734 1.00 0.00 N ATOM 0 H GLN A 44 -3.979 0.721 -2.175 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.150 -1.103 -1.754 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.996 1.162 -3.006 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.189 0.310 -4.307 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.163 -1.223 -4.533 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -7.968 -0.385 -3.222 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -9.323 -0.368 -5.623 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -9.201 1.216 -6.397 1.00 0.00 H new ATOM 201 N HIS A 45 -3.832 -2.182 -3.781 1.00 0.00 N ATOM 202 CA HIS A 45 -3.394 -3.416 -4.493 1.00 0.00 C ATOM 203 C HIS A 45 -3.340 -4.592 -3.515 1.00 0.00 C ATOM 204 O HIS A 45 -3.643 -5.716 -3.862 1.00 0.00 O ATOM 205 CB HIS A 45 -1.996 -3.094 -5.022 1.00 0.00 C ATOM 206 CG HIS A 45 -2.085 -1.989 -6.038 1.00 0.00 C ATOM 207 ND1 HIS A 45 -2.124 -0.652 -5.675 1.00 0.00 N ATOM 208 CD2 HIS A 45 -2.144 -2.007 -7.410 1.00 0.00 C ATOM 209 CE1 HIS A 45 -2.202 0.074 -6.805 1.00 0.00 C ATOM 210 NE2 HIS A 45 -2.217 -0.702 -7.892 1.00 0.00 N ATOM 0 H HIS A 45 -3.159 -1.415 -3.785 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.076 -3.697 -5.295 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.345 -2.795 -4.200 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.553 -3.982 -5.473 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.135 -2.897 -8.022 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.247 1.153 -6.830 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -2.270 -0.403 -8.866 1.00 0.00 H new ATOM 218 N ILE A 46 -2.958 -4.341 -2.292 1.00 0.00 N ATOM 219 CA ILE A 46 -2.887 -5.443 -1.290 1.00 0.00 C ATOM 220 C ILE A 46 -4.295 -5.929 -0.941 1.00 0.00 C ATOM 221 O ILE A 46 -4.540 -7.109 -0.794 1.00 0.00 O ATOM 222 CB ILE A 46 -2.214 -4.824 -0.064 1.00 0.00 C ATOM 223 CG1 ILE A 46 -0.824 -4.311 -0.447 1.00 0.00 C ATOM 224 CG2 ILE A 46 -2.083 -5.882 1.033 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.213 -3.563 0.740 1.00 0.00 C ATOM 0 H ILE A 46 -2.692 -3.420 -1.943 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.336 -6.306 -1.664 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.818 -3.994 0.301 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.183 -5.145 -0.734 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -0.894 -3.650 -1.311 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.603 -5.442 1.907 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.073 -6.247 1.307 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -1.479 -6.712 0.667 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.777 -3.197 0.469 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.851 -2.720 1.006 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.129 -4.238 1.592 1.00 0.00 H new ATOM 237 N TYR A 47 -5.221 -5.021 -0.810 1.00 0.00 N ATOM 238 CA TYR A 47 -6.616 -5.421 -0.471 1.00 0.00 C ATOM 239 C TYR A 47 -7.252 -6.163 -1.647 1.00 0.00 C ATOM 240 O TYR A 47 -8.108 -7.007 -1.474 1.00 0.00 O ATOM 241 CB TYR A 47 -7.350 -4.105 -0.210 1.00 0.00 C ATOM 242 CG TYR A 47 -6.763 -3.436 1.010 1.00 0.00 C ATOM 243 CD1 TYR A 47 -7.016 -3.956 2.284 1.00 0.00 C ATOM 244 CD2 TYR A 47 -5.962 -2.297 0.865 1.00 0.00 C ATOM 245 CE1 TYR A 47 -6.470 -3.336 3.414 1.00 0.00 C ATOM 246 CE2 TYR A 47 -5.416 -1.677 1.995 1.00 0.00 C ATOM 247 CZ TYR A 47 -5.670 -2.197 3.270 1.00 0.00 C ATOM 248 OH TYR A 47 -5.131 -1.586 4.383 1.00 0.00 O ATOM 0 H TYR A 47 -5.073 -4.018 -0.923 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.658 -6.091 0.388 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -7.262 -3.449 -1.076 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -8.413 -4.293 -0.059 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -7.633 -4.836 2.396 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -5.765 -1.897 -0.119 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -6.666 -3.737 4.397 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.799 -0.798 1.883 1.00 0.00 H new ATOM 0 HH TYR A 47 -4.601 -0.810 4.106 1.00 0.00 H new