USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 84 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 165:sc= -0.056 (180deg=-0.356) USER MOD Single : A 2 ASN :FLIP amide:sc= -1.14 F(o=-1.8!,f=-1.1) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -87:sc= 0.44 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 3.970 1.478 10.480 1.00 0.00 N ATOM 8 CA MET A 1 3.952 2.333 9.298 1.00 0.00 C ATOM 9 C MET A 1 4.343 1.546 8.050 1.00 0.00 C ATOM 10 O MET A 1 5.406 0.927 8.003 1.00 0.00 O ATOM 11 CB MET A 1 4.898 3.522 9.489 1.00 0.00 C ATOM 12 CG MET A 1 6.334 3.122 9.787 1.00 0.00 C ATOM 13 SD MET A 1 7.397 4.540 10.118 1.00 0.00 S ATOM 14 CE MET A 1 8.963 3.727 10.422 1.00 0.00 C ATOM 0 H1 MET A 1 3.954 2.069 11.336 1.00 0.00 H new ATOM 0 H2 MET A 1 3.136 0.857 10.472 1.00 0.00 H new ATOM 0 H3 MET A 1 4.833 0.898 10.476 1.00 0.00 H new ATOM 0 HA MET A 1 2.937 2.706 9.164 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.881 4.136 8.589 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.527 4.142 10.305 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.349 2.453 10.647 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.734 2.563 8.941 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.725 4.475 10.642 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.863 3.050 11.271 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.256 3.160 9.538 1.00 0.00 H new ATOM 24 N ASN A 2 3.475 1.570 7.043 1.00 0.00 N ATOM 25 CA ASN A 2 3.736 0.858 5.797 1.00 0.00 C ATOM 26 C ASN A 2 3.737 1.817 4.612 1.00 0.00 C ATOM 27 O ASN A 2 3.820 1.388 3.461 1.00 0.00 O ATOM 28 CB ASN A 2 2.693 -0.239 5.570 1.00 0.00 C ATOM 29 CG ASN A 2 3.107 -1.214 4.480 1.00 0.00 C ATOM 30 OD1 ASN A 2 2.837 -0.860 3.227 1.00 0.00 O flip ATOM 31 ND2 ASN A 2 3.671 -2.271 4.762 1.00 0.00 N flip ATOM 0 H ASN A 2 2.588 2.073 7.065 1.00 0.00 H new ATOM 0 HA ASN A 2 4.721 0.399 5.879 1.00 0.00 H new ATOM 0 HB2 ASN A 2 2.534 -0.784 6.500 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.741 0.218 5.302 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.859 -2.504 5.737 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.950 -2.914 4.021 1.00 0.00 H new ATOM 38 N TRP A 3 3.650 3.115 4.890 1.00 0.00 N ATOM 39 CA TRP A 3 3.643 4.110 3.826 1.00 0.00 C ATOM 40 C TRP A 3 4.795 3.882 2.873 1.00 0.00 C ATOM 41 O TRP A 3 4.761 4.353 1.738 1.00 0.00 O ATOM 42 CB TRP A 3 3.754 5.520 4.381 1.00 0.00 C ATOM 43 CG TRP A 3 4.983 5.726 5.201 1.00 0.00 C ATOM 44 CD1 TRP A 3 5.102 5.559 6.540 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.269 6.125 4.728 1.00 0.00 C ATOM 46 NE1 TRP A 3 6.380 5.858 6.943 1.00 0.00 N ATOM 47 CE2 TRP A 3 7.116 6.207 5.844 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.781 6.428 3.471 1.00 0.00 C ATOM 49 CZ2 TRP A 3 8.449 6.582 5.735 1.00 0.00 C ATOM 50 CZ3 TRP A 3 8.107 6.798 3.360 1.00 0.00 C ATOM 51 CH2 TRP A 3 8.929 6.874 4.489 1.00 0.00 C ATOM 0 H TRP A 3 3.584 3.498 5.833 1.00 0.00 H new ATOM 0 HA TRP A 3 2.694 4.004 3.300 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.751 6.231 3.555 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.876 5.735 4.990 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.307 5.237 7.196 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.724 5.825 7.903 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.151 6.375 2.595 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 9.085 6.641 6.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.515 7.032 2.388 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.962 7.169 4.374 1.00 0.00 H new ATOM 62 N THR A 4 5.820 3.173 3.355 1.00 0.00 N ATOM 63 CA THR A 4 6.997 2.886 2.553 1.00 0.00 C ATOM 64 C THR A 4 6.601 2.641 1.104 1.00 0.00 C ATOM 65 O THR A 4 6.331 1.510 0.700 1.00 0.00 O ATOM 66 CB THR A 4 7.768 1.664 3.081 1.00 0.00 C ATOM 67 OG1 THR A 4 8.046 1.824 4.478 1.00 0.00 O ATOM 68 CG2 THR A 4 9.072 1.475 2.321 1.00 0.00 C ATOM 0 H THR A 4 5.851 2.790 4.300 1.00 0.00 H new ATOM 0 HA THR A 4 7.650 3.756 2.618 1.00 0.00 H new ATOM 0 HB THR A 4 7.147 0.781 2.932 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.535 1.041 4.806 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.599 0.605 2.713 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.858 1.324 1.263 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.695 2.361 2.442 1.00 0.00 H new ATOM 76 N GLY A 5 6.562 3.718 0.335 1.00 0.00 N ATOM 77 CA GLY A 5 6.161 3.634 -1.050 1.00 0.00 C ATOM 78 C GLY A 5 5.193 4.745 -1.412 1.00 0.00 C ATOM 79 O GLY A 5 4.353 4.588 -2.292 1.00 0.00 O ATOM 0 H GLY A 5 6.804 4.657 0.651 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.041 3.693 -1.690 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.695 2.667 -1.238 1.00 0.00 H new ATOM 83 N LEU A 6 5.303 5.866 -0.708 1.00 0.00 N ATOM 84 CA LEU A 6 4.440 7.021 -0.943 1.00 0.00 C ATOM 85 C LEU A 6 5.215 8.130 -1.644 1.00 0.00 C ATOM 86 O LEU A 6 4.773 9.277 -1.708 1.00 0.00 O ATOM 87 CB LEU A 6 3.869 7.516 0.398 1.00 0.00 C ATOM 88 CG LEU A 6 4.661 8.610 1.149 1.00 0.00 C ATOM 89 CD1 LEU A 6 4.230 8.665 2.607 1.00 0.00 C ATOM 90 CD2 LEU A 6 6.164 8.385 1.076 1.00 0.00 C ATOM 0 H LEU A 6 5.987 6.001 0.037 1.00 0.00 H new ATOM 0 HA LEU A 6 3.614 6.728 -1.591 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.863 7.894 0.216 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.772 6.656 1.061 1.00 0.00 H new ATOM 0 HG LEU A 6 4.439 9.558 0.658 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.796 9.440 3.125 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.166 8.894 2.663 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.419 7.701 3.079 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.678 9.179 1.618 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.410 7.422 1.524 1.00 0.00 H new ATOM 0 HD23 LEU A 6 6.483 8.392 0.034 1.00 0.00 H new ATOM 102 N TYR A 7 6.369 7.762 -2.179 1.00 0.00 N ATOM 103 CA TYR A 7 7.249 8.712 -2.842 1.00 0.00 C ATOM 104 C TYR A 7 7.694 8.238 -4.226 1.00 0.00 C ATOM 105 O TYR A 7 7.484 8.931 -5.223 1.00 0.00 O ATOM 106 CB TYR A 7 8.472 8.974 -1.960 1.00 0.00 C ATOM 107 CG TYR A 7 9.129 7.709 -1.455 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.403 6.785 -0.722 1.00 0.00 C ATOM 109 CD2 TYR A 7 10.462 7.429 -1.725 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.970 5.627 -0.273 1.00 0.00 C ATOM 111 CE2 TYR A 7 11.048 6.261 -1.271 1.00 0.00 C ATOM 112 CZ TYR A 7 10.296 5.361 -0.545 1.00 0.00 C ATOM 113 OH TYR A 7 10.869 4.195 -0.093 1.00 0.00 O ATOM 0 H TYR A 7 6.720 6.804 -2.166 1.00 0.00 H new ATOM 0 HA TYR A 7 6.685 9.633 -2.990 1.00 0.00 H new ATOM 0 HB2 TYR A 7 9.202 9.553 -2.526 1.00 0.00 H new ATOM 0 HB3 TYR A 7 8.173 9.584 -1.108 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.365 6.985 -0.501 1.00 0.00 H new ATOM 0 HD2 TYR A 7 11.049 8.132 -2.297 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.382 4.921 0.294 1.00 0.00 H new ATOM 0 HE2 TYR A 7 12.087 6.055 -1.483 1.00 0.00 H new ATOM 0 HH TYR A 7 11.808 4.163 -0.372 1.00 0.00 H new ATOM 123 N THR A 8 8.309 7.060 -4.288 1.00 0.00 N ATOM 124 CA THR A 8 8.798 6.518 -5.555 1.00 0.00 C ATOM 125 C THR A 8 8.020 5.284 -5.984 1.00 0.00 C ATOM 126 O THR A 8 8.492 4.501 -6.809 1.00 0.00 O ATOM 127 CB THR A 8 10.282 6.133 -5.453 1.00 0.00 C ATOM 128 OG1 THR A 8 10.453 5.158 -4.419 1.00 0.00 O ATOM 129 CG2 THR A 8 11.145 7.353 -5.165 1.00 0.00 C ATOM 0 H THR A 8 8.481 6.463 -3.479 1.00 0.00 H new ATOM 0 HA THR A 8 8.662 7.306 -6.296 1.00 0.00 H new ATOM 0 HB THR A 8 10.598 5.714 -6.408 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.587 5.612 -3.561 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.190 7.052 -5.098 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.028 8.080 -5.969 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.836 7.803 -4.222 1.00 0.00 H new ATOM 137 N LEU A 9 6.828 5.112 -5.435 1.00 0.00 N ATOM 138 CA LEU A 9 6.011 3.954 -5.770 1.00 0.00 C ATOM 139 C LEU A 9 4.541 4.318 -5.863 1.00 0.00 C ATOM 140 O LEU A 9 3.909 4.133 -6.901 1.00 0.00 O ATOM 141 CB LEU A 9 6.223 2.854 -4.732 1.00 0.00 C ATOM 142 CG LEU A 9 7.649 2.302 -4.674 1.00 0.00 C ATOM 143 CD1 LEU A 9 7.845 1.466 -3.424 1.00 0.00 C ATOM 144 CD2 LEU A 9 7.959 1.486 -5.919 1.00 0.00 C ATOM 0 H LEU A 9 6.407 5.752 -4.762 1.00 0.00 H new ATOM 0 HA LEU A 9 6.322 3.591 -6.750 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.958 3.243 -3.749 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.538 2.034 -4.946 1.00 0.00 H new ATOM 0 HG LEU A 9 8.341 3.143 -4.636 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.865 1.082 -3.400 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.668 2.082 -2.543 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.143 0.632 -3.430 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.977 1.102 -5.858 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.261 0.652 -5.991 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.861 2.118 -6.802 1.00 0.00 H new ATOM 156 N LEU A 10 4.032 4.862 -4.776 1.00 0.00 N ATOM 157 CA LEU A 10 2.631 5.265 -4.670 1.00 0.00 C ATOM 158 C LEU A 10 1.692 4.246 -5.318 1.00 0.00 C ATOM 159 O LEU A 10 1.182 3.350 -4.647 1.00 0.00 O ATOM 160 CB LEU A 10 2.438 6.646 -5.290 1.00 0.00 C ATOM 161 CG LEU A 10 3.212 7.766 -4.589 1.00 0.00 C ATOM 162 CD1 LEU A 10 4.711 7.582 -4.770 1.00 0.00 C ATOM 163 CD2 LEU A 10 2.771 9.126 -5.108 1.00 0.00 C ATOM 0 H LEU A 10 4.576 5.041 -3.932 1.00 0.00 H new ATOM 0 HA LEU A 10 2.375 5.308 -3.611 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.744 6.608 -6.335 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.376 6.892 -5.278 1.00 0.00 H new ATOM 0 HG LEU A 10 2.991 7.717 -3.523 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.240 8.389 -4.264 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.014 6.626 -4.344 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.954 7.599 -5.832 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.332 9.909 -4.598 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.958 9.185 -6.180 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.706 9.260 -4.918 1.00 0.00 H new