USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 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 :FLIP no HD1:sc= -0.931 F(o=-1.6,f=-0.93) USER MOD Single : A 41 ASN : amide:sc= 0.0665 K(o=0.066,f=-1.7!) USER MOD Single : A 44 GLN : amide:sc= -0.159 K(o=-0.16,f=-0.83) USER MOD Single : A 45 HIS : no HD1:sc= -10.4! C(o=-10!,f=-11!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00378 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 65 N ILE A 37 13.729 -5.284 2.774 1.00 0.00 N ATOM 66 CA ILE A 37 12.549 -4.997 3.641 1.00 0.00 C ATOM 67 C ILE A 37 11.504 -4.197 2.859 1.00 0.00 C ATOM 68 O ILE A 37 10.390 -4.007 3.308 1.00 0.00 O ATOM 69 CB ILE A 37 13.102 -4.168 4.804 1.00 0.00 C ATOM 70 CG1 ILE A 37 13.374 -2.737 4.334 1.00 0.00 C ATOM 71 CG2 ILE A 37 14.405 -4.796 5.306 1.00 0.00 C ATOM 72 CD1 ILE A 37 13.840 -1.891 5.520 1.00 0.00 C ATOM 0 HA ILE A 37 12.059 -5.907 3.988 1.00 0.00 H new ATOM 0 HB ILE A 37 12.371 -4.150 5.612 1.00 0.00 H new ATOM 0 HG12 ILE A 37 14.134 -2.738 3.553 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.471 -2.308 3.900 1.00 0.00 H new ATOM 0 HG21 ILE A 37 14.798 -4.206 6.134 1.00 0.00 H new ATOM 0 HG22 ILE A 37 14.211 -5.813 5.646 1.00 0.00 H new ATOM 0 HG23 ILE A 37 15.135 -4.817 4.496 1.00 0.00 H new ATOM 0 HD11 ILE A 37 14.034 -0.872 5.186 1.00 0.00 H new ATOM 0 HD12 ILE A 37 13.065 -1.880 6.286 1.00 0.00 H new ATOM 0 HD13 ILE A 37 14.754 -2.317 5.934 1.00 0.00 H new ATOM 84 N TRP A 38 11.855 -3.722 1.697 1.00 0.00 N ATOM 85 CA TRP A 38 10.881 -2.931 0.894 1.00 0.00 C ATOM 86 C TRP A 38 9.627 -3.765 0.616 1.00 0.00 C ATOM 87 O TRP A 38 8.525 -3.257 0.579 1.00 0.00 O ATOM 88 CB TRP A 38 11.616 -2.603 -0.406 1.00 0.00 C ATOM 89 CG TRP A 38 10.690 -1.933 -1.376 1.00 0.00 C ATOM 90 CD1 TRP A 38 10.841 -1.960 -2.721 1.00 0.00 C ATOM 91 CD2 TRP A 38 9.487 -1.141 -1.118 1.00 0.00 C ATOM 92 NE1 TRP A 38 9.816 -1.239 -3.304 1.00 0.00 N ATOM 93 CE2 TRP A 38 8.956 -0.716 -2.360 1.00 0.00 C ATOM 94 CE3 TRP A 38 8.808 -0.753 0.056 1.00 0.00 C ATOM 95 CZ2 TRP A 38 7.802 0.064 -2.437 1.00 0.00 C ATOM 96 CZ3 TRP A 38 7.645 0.033 -0.021 1.00 0.00 C ATOM 97 CH2 TRP A 38 7.144 0.440 -1.264 1.00 0.00 C ATOM 0 H TRP A 38 12.772 -3.847 1.269 1.00 0.00 H new ATOM 0 HA TRP A 38 10.550 -2.029 1.410 1.00 0.00 H new ATOM 0 HB2 TRP A 38 12.466 -1.953 -0.197 1.00 0.00 H new ATOM 0 HB3 TRP A 38 12.015 -3.517 -0.846 1.00 0.00 H new ATOM 0 HD1 TRP A 38 11.635 -2.464 -3.253 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.708 -1.109 -4.310 1.00 0.00 H new ATOM 0 HE3 TRP A 38 9.184 -1.062 1.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 7.420 0.375 -3.398 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 7.134 0.325 0.885 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.250 1.044 -1.315 1.00 0.00 H new ATOM 108 N LEU A 39 9.787 -5.048 0.427 1.00 0.00 N ATOM 109 CA LEU A 39 8.602 -5.914 0.160 1.00 0.00 C ATOM 110 C LEU A 39 7.714 -5.984 1.402 1.00 0.00 C ATOM 111 O LEU A 39 6.504 -6.079 1.311 1.00 0.00 O ATOM 112 CB LEU A 39 9.178 -7.294 -0.168 1.00 0.00 C ATOM 113 CG LEU A 39 10.100 -7.189 -1.384 1.00 0.00 C ATOM 114 CD1 LEU A 39 10.548 -8.590 -1.806 1.00 0.00 C ATOM 115 CD2 LEU A 39 9.345 -6.528 -2.538 1.00 0.00 C ATOM 0 H LEU A 39 10.684 -5.532 0.446 1.00 0.00 H new ATOM 0 HA LEU A 39 7.985 -5.531 -0.653 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.731 -7.681 0.688 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.371 -7.998 -0.371 1.00 0.00 H new ATOM 0 HG LEU A 39 10.973 -6.589 -1.128 1.00 0.00 H new ATOM 0 HD11 LEU A 39 11.205 -8.516 -2.673 1.00 0.00 H new ATOM 0 HD12 LEU A 39 11.084 -9.064 -0.984 1.00 0.00 H new ATOM 0 HD13 LEU A 39 9.675 -9.189 -2.063 1.00 0.00 H new ATOM 0 HD21 LEU A 39 10.000 -6.452 -3.406 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.473 -7.129 -2.794 1.00 0.00 H new ATOM 0 HD23 LEU A 39 9.023 -5.531 -2.238 1.00 0.00 H new ATOM 127 N HIS A 40 8.304 -5.935 2.564 1.00 0.00 N ATOM 128 CA HIS A 40 7.497 -5.996 3.816 1.00 0.00 C ATOM 129 C HIS A 40 6.546 -4.798 3.883 1.00 0.00 C ATOM 130 O HIS A 40 5.421 -4.909 4.329 1.00 0.00 O ATOM 131 CB HIS A 40 8.522 -5.935 4.949 1.00 0.00 C ATOM 132 CG HIS A 40 9.388 -7.164 4.908 1.00 0.00 C ATOM 133 ND1 HIS A 40 10.660 -7.405 5.363 1.00 0.00 N flip ATOM 134 CD2 HIS A 40 8.959 -8.351 4.333 1.00 0.00 C flip ATOM 135 CE1 HIS A 40 11.019 -8.718 5.077 1.00 0.00 C flip ATOM 136 NE2 HIS A 40 9.959 -9.243 4.455 1.00 0.00 N flip ATOM 0 H HIS A 40 9.312 -5.855 2.701 1.00 0.00 H new ATOM 0 HA HIS A 40 6.882 -6.894 3.873 1.00 0.00 H new ATOM 0 HB2 HIS A 40 9.137 -5.040 4.850 1.00 0.00 H new ATOM 0 HB3 HIS A 40 8.013 -5.867 5.911 1.00 0.00 H new ATOM 0 HD2 HIS A 40 7.998 -8.527 3.872 1.00 0.00 H new ATOM 0 HE1 HIS A 40 11.953 -9.208 5.308 1.00 0.00 H new ATOM 0 HE2 HIS A 40 9.914 -10.203 4.114 1.00 0.00 H new ATOM 144 N ASN A 41 6.990 -3.655 3.437 1.00 0.00 N ATOM 145 CA ASN A 41 6.115 -2.449 3.468 1.00 0.00 C ATOM 146 C ASN A 41 4.844 -2.702 2.654 1.00 0.00 C ATOM 147 O ASN A 41 3.763 -2.291 3.028 1.00 0.00 O ATOM 148 CB ASN A 41 6.950 -1.341 2.829 1.00 0.00 C ATOM 149 CG ASN A 41 8.077 -0.938 3.784 1.00 0.00 C ATOM 150 OD1 ASN A 41 8.095 -1.350 4.926 1.00 0.00 O ATOM 151 ND2 ASN A 41 9.022 -0.144 3.362 1.00 0.00 N ATOM 0 H ASN A 41 7.922 -3.504 3.052 1.00 0.00 H new ATOM 0 HA ASN A 41 5.799 -2.190 4.479 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.366 -1.685 1.882 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.321 -0.479 2.607 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.776 0.131 3.991 1.00 0.00 H new ATOM 0 HD22 ASN A 41 9.007 0.202 2.403 1.00 0.00 H new ATOM 158 N LEU A 42 4.967 -3.373 1.543 1.00 0.00 N ATOM 159 CA LEU A 42 3.767 -3.651 0.703 1.00 0.00 C ATOM 160 C LEU A 42 2.698 -4.372 1.527 1.00 0.00 C ATOM 161 O LEU A 42 1.514 -4.195 1.314 1.00 0.00 O ATOM 162 CB LEU A 42 4.273 -4.550 -0.425 1.00 0.00 C ATOM 163 CG LEU A 42 5.378 -3.827 -1.199 1.00 0.00 C ATOM 164 CD1 LEU A 42 5.772 -4.662 -2.419 1.00 0.00 C ATOM 165 CD2 LEU A 42 4.870 -2.460 -1.659 1.00 0.00 C ATOM 0 H LEU A 42 5.846 -3.741 1.180 1.00 0.00 H new ATOM 0 HA LEU A 42 3.310 -2.738 0.322 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.654 -5.486 -0.015 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.453 -4.806 -1.096 1.00 0.00 H new ATOM 0 HG LEU A 42 6.246 -3.692 -0.553 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.559 -4.149 -2.972 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.135 -5.636 -2.091 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.904 -4.796 -3.064 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.657 -1.946 -2.210 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.002 -2.593 -2.305 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.588 -1.866 -0.790 1.00 0.00 H new ATOM 177 N GLY A 43 3.102 -5.177 2.471 1.00 0.00 N ATOM 178 CA GLY A 43 2.102 -5.897 3.308 1.00 0.00 C ATOM 179 C GLY A 43 1.287 -4.875 4.104 1.00 0.00 C ATOM 180 O GLY A 43 0.280 -5.198 4.702 1.00 0.00 O ATOM 0 H GLY A 43 4.078 -5.367 2.698 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.443 -6.494 2.677 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.605 -6.587 3.986 1.00 0.00 H new ATOM 184 N GLN A 44 1.720 -3.644 4.123 1.00 0.00 N ATOM 185 CA GLN A 44 0.978 -2.598 4.884 1.00 0.00 C ATOM 186 C GLN A 44 -0.114 -1.961 4.015 1.00 0.00 C ATOM 187 O GLN A 44 -1.011 -1.313 4.518 1.00 0.00 O ATOM 188 CB GLN A 44 2.040 -1.566 5.255 1.00 0.00 C ATOM 189 CG GLN A 44 3.104 -2.234 6.127 1.00 0.00 C ATOM 190 CD GLN A 44 2.472 -2.682 7.446 1.00 0.00 C ATOM 191 OE1 GLN A 44 1.673 -1.972 8.023 1.00 0.00 O ATOM 192 NE2 GLN A 44 2.798 -3.841 7.952 1.00 0.00 N ATOM 0 H GLN A 44 2.558 -3.316 3.643 1.00 0.00 H new ATOM 0 HA GLN A 44 0.473 -3.007 5.759 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.496 -1.155 4.354 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.584 -0.733 5.790 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.531 -3.091 5.606 1.00 0.00 H new ATOM 0 HG3 GLN A 44 3.921 -1.539 6.320 1.00 0.00 H new ATOM 0 HE21 GLN A 44 3.469 -4.438 7.468 1.00 0.00 H new ATOM 0 HE22 GLN A 44 2.382 -4.149 8.831 1.00 0.00 H new ATOM 201 N HIS A 45 -0.055 -2.135 2.722 1.00 0.00 N ATOM 202 CA HIS A 45 -1.107 -1.528 1.854 1.00 0.00 C ATOM 203 C HIS A 45 -2.275 -2.501 1.695 1.00 0.00 C ATOM 204 O HIS A 45 -3.389 -2.105 1.413 1.00 0.00 O ATOM 205 CB HIS A 45 -0.430 -1.255 0.508 1.00 0.00 C ATOM 206 CG HIS A 45 -0.249 -2.540 -0.256 1.00 0.00 C ATOM 207 ND1 HIS A 45 0.986 -2.933 -0.745 1.00 0.00 N ATOM 208 CD2 HIS A 45 -1.132 -3.519 -0.642 1.00 0.00 C ATOM 209 CE1 HIS A 45 0.815 -4.100 -1.391 1.00 0.00 C ATOM 210 NE2 HIS A 45 -0.457 -4.502 -1.359 1.00 0.00 N ATOM 0 H HIS A 45 0.667 -2.665 2.233 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.513 -0.611 2.280 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.033 -0.559 -0.075 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.538 -0.781 0.670 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.189 -3.525 -0.422 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.611 -4.646 -1.877 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.850 -5.348 -1.771 1.00 0.00 H new ATOM 218 N ILE A 46 -2.038 -3.770 1.883 1.00 0.00 N ATOM 219 CA ILE A 46 -3.153 -4.753 1.751 1.00 0.00 C ATOM 220 C ILE A 46 -4.208 -4.460 2.821 1.00 0.00 C ATOM 221 O ILE A 46 -5.380 -4.728 2.649 1.00 0.00 O ATOM 222 CB ILE A 46 -2.520 -6.136 1.970 1.00 0.00 C ATOM 223 CG1 ILE A 46 -2.295 -6.381 3.464 1.00 0.00 C ATOM 224 CG2 ILE A 46 -1.177 -6.215 1.238 1.00 0.00 C ATOM 225 CD1 ILE A 46 -1.873 -7.834 3.680 1.00 0.00 C ATOM 0 H ILE A 46 -1.129 -4.168 2.120 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.644 -4.701 0.779 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.196 -6.896 1.577 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.527 -5.707 3.843 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -3.208 -6.169 4.021 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.733 -7.198 1.397 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -1.334 -6.056 0.171 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -0.506 -5.447 1.624 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.712 -8.012 4.743 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.656 -8.498 3.316 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.949 -8.029 3.135 1.00 0.00 H new ATOM 237 N TYR A 47 -3.788 -3.906 3.925 1.00 0.00 N ATOM 238 CA TYR A 47 -4.744 -3.582 5.023 1.00 0.00 C ATOM 239 C TYR A 47 -5.780 -2.567 4.536 1.00 0.00 C ATOM 240 O TYR A 47 -6.955 -2.672 4.829 1.00 0.00 O ATOM 241 CB TYR A 47 -3.872 -2.978 6.123 1.00 0.00 C ATOM 242 CG TYR A 47 -4.693 -2.781 7.374 1.00 0.00 C ATOM 243 CD1 TYR A 47 -4.828 -3.831 8.292 1.00 0.00 C ATOM 244 CD2 TYR A 47 -5.309 -1.550 7.623 1.00 0.00 C ATOM 245 CE1 TYR A 47 -5.580 -3.647 9.457 1.00 0.00 C ATOM 246 CE2 TYR A 47 -6.064 -1.368 8.788 1.00 0.00 C ATOM 247 CZ TYR A 47 -6.199 -2.417 9.705 1.00 0.00 C ATOM 248 OH TYR A 47 -6.938 -2.235 10.856 1.00 0.00 O ATOM 0 H TYR A 47 -2.816 -3.662 4.115 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.298 -4.454 5.370 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.027 -3.634 6.331 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -3.462 -2.024 5.792 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.352 -4.781 8.100 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -5.202 -0.740 6.917 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.683 -4.455 10.166 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -6.542 -0.419 8.979 1.00 0.00 H new ATOM 0 HH TYR A 47 -7.298 -1.324 10.873 1.00 0.00 H new ATOM 258 N GLU A 48 -5.351 -1.587 3.793 1.00 0.00 N ATOM 259 CA GLU A 48 -6.301 -0.560 3.278 1.00 0.00 C ATOM 260 C GLU A 48 -7.346 -1.220 2.377 1.00 0.00 C ATOM 261 O GLU A 48 -8.490 -0.811 2.332 1.00 0.00 O ATOM 262 CB GLU A 48 -5.433 0.409 2.476 1.00 0.00 C ATOM 263 CG GLU A 48 -6.087 1.793 2.462 1.00 0.00 C ATOM 264 CD GLU A 48 -5.381 2.675 1.430 1.00 0.00 C ATOM 265 OE1 GLU A 48 -4.271 2.340 1.054 1.00 0.00 O ATOM 266 OE2 GLU A 48 -5.964 3.672 1.035 1.00 0.00 O ATOM 0 H GLU A 48 -4.378 -1.451 3.518 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.844 -0.054 4.077 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.437 0.471 2.916 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.309 0.044 1.456 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.146 1.705 2.219 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.024 2.248 3.450 1.00 0.00 H new ATOM 273 N THR A 49 -6.962 -2.240 1.660 1.00 0.00 N ATOM 274 CA THR A 49 -7.933 -2.929 0.764 1.00 0.00 C ATOM 275 C THR A 49 -9.108 -3.465 1.584 1.00 0.00 C ATOM 276 O THR A 49 -10.236 -3.486 1.131 1.00 0.00 O ATOM 277 CB THR A 49 -7.146 -4.081 0.138 1.00 0.00 C ATOM 278 OG1 THR A 49 -5.975 -3.568 -0.481 1.00 0.00 O ATOM 279 CG2 THR A 49 -8.011 -4.784 -0.908 1.00 0.00 C ATOM 0 H THR A 49 -6.018 -2.626 1.656 1.00 0.00 H new ATOM 0 HA THR A 49 -8.347 -2.262 0.007 1.00 0.00 H new ATOM 0 HB THR A 49 -6.867 -4.795 0.913 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.467 -4.304 -0.882 1.00 0.00 H new ATOM 0 HG21 THR A 49 -7.449 -5.605 -1.353 1.00 0.00 H new ATOM 0 HG22 THR A 49 -8.910 -5.176 -0.433 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.292 -4.073 -1.685 1.00 0.00 H new ATOM 287 N TYR A 50 -8.854 -3.895 2.791 1.00 0.00 N ATOM 288 CA TYR A 50 -9.960 -4.423 3.641 1.00 0.00 C ATOM 289 C TYR A 50 -10.871 -3.277 4.084 1.00 0.00 C ATOM 290 O TYR A 50 -12.081 -3.380 4.044 1.00 0.00 O ATOM 291 CB TYR A 50 -9.271 -5.047 4.856 1.00 0.00 C ATOM 292 CG TYR A 50 -8.439 -6.227 4.420 1.00 0.00 C ATOM 293 CD1 TYR A 50 -9.036 -7.483 4.253 1.00 0.00 C ATOM 294 CD2 TYR A 50 -7.069 -6.067 4.185 1.00 0.00 C ATOM 295 CE1 TYR A 50 -8.262 -8.578 3.851 1.00 0.00 C ATOM 296 CE2 TYR A 50 -6.294 -7.161 3.783 1.00 0.00 C ATOM 297 CZ TYR A 50 -6.890 -8.416 3.617 1.00 0.00 C ATOM 298 OH TYR A 50 -6.126 -9.494 3.220 1.00 0.00 O ATOM 0 H TYR A 50 -7.931 -3.903 3.224 1.00 0.00 H new ATOM 0 HA TYR A 50 -10.579 -5.145 3.108 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.640 -4.307 5.348 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -10.016 -5.365 5.585 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -10.093 -7.607 4.434 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.609 -5.098 4.314 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -8.722 -9.547 3.721 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -5.237 -7.037 3.601 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.196 -9.209 3.100 1.00 0.00 H new