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+ 157:sc= 1.3 (180deg=0.681) USER MOD Single : A 2 ASN :FLIP amide:sc= -1.17 F(o=-2.8!,f=-1.2) 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 -97:sc= 0.0303 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 4.284 2.994 11.192 1.00 0.00 N ATOM 8 CA MET A 1 4.759 3.492 9.906 1.00 0.00 C ATOM 9 C MET A 1 4.942 2.347 8.914 1.00 0.00 C ATOM 10 O MET A 1 5.778 1.468 9.113 1.00 0.00 O ATOM 11 CB MET A 1 6.079 4.247 10.078 1.00 0.00 C ATOM 12 CG MET A 1 5.942 5.556 10.841 1.00 0.00 C ATOM 13 SD MET A 1 5.489 5.316 12.570 1.00 0.00 S ATOM 14 CE MET A 1 5.416 7.013 13.139 1.00 0.00 C ATOM 0 H1 MET A 1 4.529 3.674 11.940 1.00 0.00 H new ATOM 0 H2 MET A 1 3.251 2.874 11.158 1.00 0.00 H new ATOM 0 H3 MET A 1 4.732 2.078 11.397 1.00 0.00 H new ATOM 0 HA MET A 1 4.008 4.177 9.512 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.789 3.605 10.600 1.00 0.00 H new ATOM 0 HB3 MET A 1 6.500 4.453 9.094 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.885 6.101 10.790 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.188 6.176 10.356 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.146 7.031 14.195 1.00 0.00 H new ATOM 0 HE2 MET A 1 6.390 7.484 13.005 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.667 7.558 12.564 1.00 0.00 H new ATOM 24 N ASN A 2 4.152 2.368 7.845 1.00 0.00 N ATOM 25 CA ASN A 2 4.225 1.334 6.819 1.00 0.00 C ATOM 26 C ASN A 2 4.234 1.946 5.425 1.00 0.00 C ATOM 27 O ASN A 2 4.527 1.259 4.447 1.00 0.00 O ATOM 28 CB ASN A 2 3.038 0.374 6.937 1.00 0.00 C ATOM 29 CG ASN A 2 3.024 -0.669 5.832 1.00 0.00 C ATOM 30 OD1 ASN A 2 2.582 -0.271 4.638 1.00 0.00 O flip ATOM 31 ND2 ASN A 2 3.423 -1.815 6.040 1.00 0.00 N flip ATOM 0 H ASN A 2 3.454 3.090 7.667 1.00 0.00 H new ATOM 0 HA ASN A 2 5.154 0.785 6.972 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.074 -0.126 7.905 1.00 0.00 H new ATOM 0 HB3 ASN A 2 2.109 0.944 6.907 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.753 -2.079 6.968 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.423 -2.500 5.284 1.00 0.00 H new ATOM 38 N TRP A 3 3.927 3.240 5.343 1.00 0.00 N ATOM 39 CA TRP A 3 3.872 3.930 4.064 1.00 0.00 C ATOM 40 C TRP A 3 4.912 3.389 3.099 1.00 0.00 C ATOM 41 O TRP A 3 4.562 2.659 2.172 1.00 0.00 O ATOM 42 CB TRP A 3 4.021 5.442 4.255 1.00 0.00 C ATOM 43 CG TRP A 3 5.233 5.867 5.025 1.00 0.00 C ATOM 44 CD1 TRP A 3 5.401 5.861 6.374 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.442 6.376 4.475 1.00 0.00 C ATOM 46 NE1 TRP A 3 6.643 6.357 6.697 1.00 0.00 N ATOM 47 CE2 TRP A 3 7.302 6.677 5.540 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.868 6.603 3.176 1.00 0.00 C ATOM 49 CZ2 TRP A 3 8.573 7.204 5.338 1.00 0.00 C ATOM 50 CZ3 TRP A 3 8.130 7.122 2.968 1.00 0.00 C ATOM 51 CH2 TRP A 3 8.970 7.422 4.047 1.00 0.00 C ATOM 0 H TRP A 3 3.713 3.827 6.149 1.00 0.00 H new ATOM 0 HA TRP A 3 2.893 3.743 3.624 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.048 5.916 3.274 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.134 5.817 4.766 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.667 5.517 7.088 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.012 6.468 7.642 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.223 6.377 2.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 9.223 7.433 6.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.474 7.299 1.960 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.950 7.833 3.857 1.00 0.00 H new ATOM 62 N THR A 4 6.180 3.703 3.352 1.00 0.00 N ATOM 63 CA THR A 4 7.282 3.274 2.500 1.00 0.00 C ATOM 64 C THR A 4 6.799 2.992 1.076 1.00 0.00 C ATOM 65 O THR A 4 7.243 2.045 0.430 1.00 0.00 O ATOM 66 CB THR A 4 7.971 2.018 3.070 1.00 0.00 C ATOM 67 OG1 THR A 4 8.145 2.161 4.484 1.00 0.00 O ATOM 68 CG2 THR A 4 9.326 1.794 2.416 1.00 0.00 C ATOM 0 H THR A 4 6.471 4.262 4.154 1.00 0.00 H new ATOM 0 HA THR A 4 8.005 4.089 2.473 1.00 0.00 H new ATOM 0 HB THR A 4 7.337 1.157 2.859 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.582 1.360 4.843 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.790 0.902 2.837 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.194 1.663 1.342 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.966 2.657 2.600 1.00 0.00 H new ATOM 76 N GLY A 5 5.884 3.833 0.595 1.00 0.00 N ATOM 77 CA GLY A 5 5.330 3.645 -0.731 1.00 0.00 C ATOM 78 C GLY A 5 4.542 4.850 -1.216 1.00 0.00 C ATOM 79 O GLY A 5 3.598 4.706 -1.987 1.00 0.00 O ATOM 0 H GLY A 5 5.519 4.639 1.102 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.139 3.440 -1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.681 2.769 -0.728 1.00 0.00 H new ATOM 83 N LEU A 6 4.919 6.034 -0.744 1.00 0.00 N ATOM 84 CA LEU A 6 4.250 7.273 -1.145 1.00 0.00 C ATOM 85 C LEU A 6 5.202 8.201 -1.893 1.00 0.00 C ATOM 86 O LEU A 6 4.933 9.394 -2.042 1.00 0.00 O ATOM 87 CB LEU A 6 3.704 7.992 0.086 1.00 0.00 C ATOM 88 CG LEU A 6 4.678 8.080 1.264 1.00 0.00 C ATOM 89 CD1 LEU A 6 5.760 9.119 1.009 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.941 8.389 2.555 1.00 0.00 C ATOM 0 H LEU A 6 5.685 6.165 -0.083 1.00 0.00 H new ATOM 0 HA LEU A 6 3.430 7.009 -1.813 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.411 9.002 -0.201 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.801 7.480 0.417 1.00 0.00 H new ATOM 0 HG LEU A 6 5.160 7.107 1.366 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.436 9.158 1.863 1.00 0.00 H new ATOM 0 HD12 LEU A 6 6.321 8.848 0.115 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.299 10.096 0.866 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.655 8.446 3.377 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.422 9.342 2.458 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.217 7.600 2.758 1.00 0.00 H new ATOM 102 N TYR A 7 6.306 7.646 -2.363 1.00 0.00 N ATOM 103 CA TYR A 7 7.313 8.424 -3.074 1.00 0.00 C ATOM 104 C TYR A 7 7.831 7.700 -4.317 1.00 0.00 C ATOM 105 O TYR A 7 7.909 8.288 -5.396 1.00 0.00 O ATOM 106 CB TYR A 7 8.475 8.757 -2.135 1.00 0.00 C ATOM 107 CG TYR A 7 9.061 7.546 -1.454 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.244 6.686 -0.746 1.00 0.00 C ATOM 109 CD2 TYR A 7 10.414 7.249 -1.534 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.739 5.572 -0.136 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.930 6.123 -0.917 1.00 0.00 C ATOM 112 CZ TYR A 7 10.086 5.285 -0.217 1.00 0.00 C ATOM 113 OH TYR A 7 10.587 4.160 0.397 1.00 0.00 O ATOM 0 H TYR A 7 6.531 6.656 -2.266 1.00 0.00 H new ATOM 0 HA TYR A 7 6.838 9.346 -3.410 1.00 0.00 H new ATOM 0 HB2 TYR A 7 9.258 9.260 -2.702 1.00 0.00 H new ATOM 0 HB3 TYR A 7 8.130 9.460 -1.377 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.188 6.901 -0.674 1.00 0.00 H new ATOM 0 HD2 TYR A 7 11.072 7.905 -2.085 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.078 4.915 0.410 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.985 5.902 -0.983 1.00 0.00 H new ATOM 0 HH TYR A 7 11.553 4.105 0.242 1.00 0.00 H new ATOM 123 N THR A 8 8.183 6.427 -4.166 1.00 0.00 N ATOM 124 CA THR A 8 8.695 5.638 -5.285 1.00 0.00 C ATOM 125 C THR A 8 7.744 4.513 -5.654 1.00 0.00 C ATOM 126 O THR A 8 8.092 3.624 -6.430 1.00 0.00 O ATOM 127 CB THR A 8 10.062 5.016 -4.959 1.00 0.00 C ATOM 128 OG1 THR A 8 9.940 4.163 -3.816 1.00 0.00 O ATOM 129 CG2 THR A 8 11.104 6.093 -4.697 1.00 0.00 C ATOM 0 H THR A 8 8.124 5.920 -3.283 1.00 0.00 H new ATOM 0 HA THR A 8 8.794 6.329 -6.122 1.00 0.00 H new ATOM 0 HB THR A 8 10.390 4.431 -5.818 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.216 4.651 -3.012 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.062 5.625 -4.469 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.209 6.721 -5.582 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.789 6.706 -3.852 1.00 0.00 H new ATOM 137 N LEU A 9 6.543 4.559 -5.102 1.00 0.00 N ATOM 138 CA LEU A 9 5.554 3.527 -5.368 1.00 0.00 C ATOM 139 C LEU A 9 4.176 4.119 -5.584 1.00 0.00 C ATOM 140 O LEU A 9 3.588 3.973 -6.654 1.00 0.00 O ATOM 141 CB LEU A 9 5.527 2.523 -4.218 1.00 0.00 C ATOM 142 CG LEU A 9 6.856 1.812 -3.961 1.00 0.00 C ATOM 143 CD1 LEU A 9 6.797 1.020 -2.670 1.00 0.00 C ATOM 144 CD2 LEU A 9 7.212 0.904 -5.128 1.00 0.00 C ATOM 0 H LEU A 9 6.230 5.296 -4.470 1.00 0.00 H new ATOM 0 HA LEU A 9 5.840 3.014 -6.287 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.226 3.041 -3.308 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.763 1.773 -4.426 1.00 0.00 H new ATOM 0 HG LEU A 9 7.635 2.568 -3.864 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.752 0.521 -2.505 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.591 1.694 -1.839 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.005 0.274 -2.737 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.161 0.407 -4.926 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.431 0.155 -5.258 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.300 1.498 -6.038 1.00 0.00 H new ATOM 156 N LEU A 10 3.693 4.810 -4.568 1.00 0.00 N ATOM 157 CA LEU A 10 2.373 5.433 -4.601 1.00 0.00 C ATOM 158 C LEU A 10 1.324 4.474 -5.160 1.00 0.00 C ATOM 159 O LEU A 10 0.646 3.776 -4.406 1.00 0.00 O ATOM 160 CB LEU A 10 2.420 6.721 -5.420 1.00 0.00 C ATOM 161 CG LEU A 10 3.358 7.792 -4.860 1.00 0.00 C ATOM 162 CD1 LEU A 10 4.812 7.373 -5.015 1.00 0.00 C ATOM 163 CD2 LEU A 10 3.110 9.129 -5.543 1.00 0.00 C ATOM 0 H LEU A 10 4.200 4.958 -3.695 1.00 0.00 H new ATOM 0 HA LEU A 10 2.085 5.678 -3.579 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.730 6.480 -6.437 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.413 7.134 -5.483 1.00 0.00 H new ATOM 0 HG LEU A 10 3.149 7.904 -3.796 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.460 8.150 -4.610 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.982 6.441 -4.475 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.038 7.227 -6.071 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.786 9.879 -5.132 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.287 9.029 -6.614 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.079 9.439 -5.373 1.00 0.00 H new