USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= -1.52! USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.583 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.554 -0.654 4.429 1.00 0.00 N ATOM 2 CA GLY A 1 -6.728 -1.165 3.039 1.00 0.00 C ATOM 3 C GLY A 1 -5.376 -1.165 2.325 1.00 0.00 C ATOM 4 O GLY A 1 -4.452 -1.846 2.726 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.473 -0.653 4.916 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.890 -1.267 4.944 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.178 0.315 4.398 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.141 -2.174 3.060 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.438 -0.541 2.497 1.00 0.00 H new ATOM 10 N TYR A 2 -5.251 -0.405 1.272 1.00 0.00 N ATOM 11 CA TYR A 2 -3.958 -0.361 0.536 1.00 0.00 C ATOM 12 C TYR A 2 -3.056 0.702 1.165 1.00 0.00 C ATOM 13 O TYR A 2 -3.524 1.658 1.751 1.00 0.00 O ATOM 14 CB TYR A 2 -4.214 -0.011 -0.932 1.00 0.00 C ATOM 15 CG TYR A 2 -2.903 0.001 -1.683 1.00 0.00 C ATOM 16 CD1 TYR A 2 -2.152 1.181 -1.765 1.00 0.00 C ATOM 17 CD2 TYR A 2 -2.436 -1.169 -2.296 1.00 0.00 C ATOM 18 CE1 TYR A 2 -0.937 1.191 -2.459 1.00 0.00 C ATOM 19 CE2 TYR A 2 -1.220 -1.157 -2.990 1.00 0.00 C ATOM 20 CZ TYR A 2 -0.471 0.022 -3.071 1.00 0.00 C ATOM 21 OH TYR A 2 0.729 0.033 -3.754 1.00 0.00 O ATOM 0 H TYR A 2 -5.989 0.187 0.890 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.472 -1.335 0.594 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.894 -0.738 -1.377 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.697 0.964 -1.006 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -2.511 2.083 -1.292 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -3.013 -2.079 -2.233 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -0.359 2.101 -2.522 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.860 -2.059 -3.463 1.00 0.00 H new ATOM 0 HH TYR A 2 0.906 -0.859 -4.118 1.00 0.00 H new ATOM 31 N ASP A 3 -1.765 0.546 1.049 1.00 0.00 N ATOM 32 CA ASP A 3 -0.838 1.549 1.642 1.00 0.00 C ATOM 33 C ASP A 3 0.073 2.111 0.542 1.00 0.00 C ATOM 34 O ASP A 3 0.844 1.380 -0.047 1.00 0.00 O ATOM 35 CB ASP A 3 0.022 0.876 2.714 1.00 0.00 C ATOM 36 CG ASP A 3 0.866 1.933 3.428 1.00 0.00 C ATOM 37 OD1 ASP A 3 0.497 3.094 3.373 1.00 0.00 O ATOM 38 OD2 ASP A 3 1.867 1.563 4.019 1.00 0.00 O ATOM 0 H ASP A 3 -1.313 -0.233 0.569 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.415 2.358 2.091 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.613 0.357 3.432 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.668 0.126 2.259 1.00 0.00 H new ATOM 43 N PRO A 4 -0.039 3.395 0.296 1.00 0.00 N ATOM 44 CA PRO A 4 0.771 4.073 -0.731 1.00 0.00 C ATOM 45 C PRO A 4 2.189 4.320 -0.208 1.00 0.00 C ATOM 46 O PRO A 4 3.073 4.712 -0.943 1.00 0.00 O ATOM 47 CB PRO A 4 0.033 5.395 -0.958 1.00 0.00 C ATOM 48 CG PRO A 4 -0.802 5.652 0.317 1.00 0.00 C ATOM 49 CD PRO A 4 -0.975 4.287 1.011 1.00 0.00 C ATOM 0 HA PRO A 4 0.880 3.492 -1.647 1.00 0.00 H new ATOM 0 HB2 PRO A 4 0.738 6.208 -1.132 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.609 5.336 -1.837 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.298 6.360 0.975 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.770 6.085 0.066 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.735 4.347 2.073 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.002 3.929 0.936 1.00 0.00 H new ATOM 57 N GLU A 5 2.410 4.089 1.057 1.00 0.00 N ATOM 58 CA GLU A 5 3.770 4.304 1.630 1.00 0.00 C ATOM 59 C GLU A 5 4.678 3.145 1.215 1.00 0.00 C ATOM 60 O GLU A 5 5.839 3.330 0.907 1.00 0.00 O ATOM 61 CB GLU A 5 3.677 4.362 3.157 1.00 0.00 C ATOM 62 CG GLU A 5 4.627 5.439 3.686 1.00 0.00 C ATOM 63 CD GLU A 5 3.914 6.793 3.691 1.00 0.00 C ATOM 64 OE1 GLU A 5 2.792 6.847 4.168 1.00 0.00 O ATOM 65 OE2 GLU A 5 4.502 7.752 3.220 1.00 0.00 O ATOM 0 H GLU A 5 1.707 3.760 1.719 1.00 0.00 H new ATOM 0 HA GLU A 5 4.182 5.242 1.259 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.654 4.583 3.461 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.934 3.393 3.585 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.955 5.186 4.694 1.00 0.00 H new ATOM 0 HG3 GLU A 5 5.520 5.489 3.063 1.00 0.00 H new ATOM 72 N THR A 6 4.155 1.949 1.199 1.00 0.00 N ATOM 73 CA THR A 6 4.980 0.776 0.798 1.00 0.00 C ATOM 74 C THR A 6 4.385 0.159 -0.469 1.00 0.00 C ATOM 75 O THR A 6 5.054 0.005 -1.472 1.00 0.00 O ATOM 76 CB THR A 6 4.977 -0.264 1.921 1.00 0.00 C ATOM 77 OG1 THR A 6 5.779 0.201 2.998 1.00 0.00 O ATOM 78 CG2 THR A 6 5.538 -1.587 1.398 1.00 0.00 C ATOM 0 H THR A 6 3.189 1.734 1.447 1.00 0.00 H new ATOM 0 HA THR A 6 6.005 1.096 0.609 1.00 0.00 H new ATOM 0 HB THR A 6 3.956 -0.419 2.269 1.00 0.00 H new ATOM 0 HG1 THR A 6 5.776 -0.463 3.718 1.00 0.00 H new ATOM 0 HG21 THR A 6 5.535 -2.326 2.199 1.00 0.00 H new ATOM 0 HG22 THR A 6 4.921 -1.943 0.573 1.00 0.00 H new ATOM 0 HG23 THR A 6 6.559 -1.436 1.048 1.00 0.00 H new ATOM 86 N GLY A 7 3.130 -0.193 -0.431 1.00 0.00 N ATOM 87 CA GLY A 7 2.485 -0.797 -1.630 1.00 0.00 C ATOM 88 C GLY A 7 2.199 -2.277 -1.369 1.00 0.00 C ATOM 89 O GLY A 7 2.976 -3.141 -1.722 1.00 0.00 O ATOM 0 H GLY A 7 2.522 -0.088 0.381 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.558 -0.272 -1.860 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.135 -0.690 -2.498 1.00 0.00 H new ATOM 93 N THR A 8 1.085 -2.577 -0.756 1.00 0.00 N ATOM 94 CA THR A 8 0.751 -4.003 -0.478 1.00 0.00 C ATOM 95 C THR A 8 -0.752 -4.157 -0.308 1.00 0.00 C ATOM 96 O THR A 8 -1.441 -3.248 0.108 1.00 0.00 O ATOM 97 CB THR A 8 1.453 -4.464 0.798 1.00 0.00 C ATOM 98 OG1 THR A 8 2.704 -3.802 0.919 1.00 0.00 O ATOM 99 CG2 THR A 8 1.672 -5.976 0.734 1.00 0.00 C ATOM 0 H THR A 8 0.394 -1.898 -0.437 1.00 0.00 H new ATOM 0 HA THR A 8 1.087 -4.613 -1.316 1.00 0.00 H new ATOM 0 HB THR A 8 0.836 -4.222 1.664 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.153 -4.097 1.739 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.173 -6.310 1.643 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.709 -6.480 0.644 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.290 -6.218 -0.131 1.00 0.00 H new ATOM 107 N TRP A 9 -1.264 -5.305 -0.639 1.00 0.00 N ATOM 108 CA TRP A 9 -2.715 -5.526 -0.511 1.00 0.00 C ATOM 109 C TRP A 9 -3.011 -6.343 0.749 1.00 0.00 C ATOM 110 O TRP A 9 -3.232 -7.536 0.688 1.00 0.00 O ATOM 111 CB TRP A 9 -3.215 -6.279 -1.741 1.00 0.00 C ATOM 112 CG TRP A 9 -4.071 -5.369 -2.549 1.00 0.00 C ATOM 113 CD1 TRP A 9 -4.104 -5.327 -3.897 1.00 0.00 C ATOM 114 CD2 TRP A 9 -5.009 -4.366 -2.081 1.00 0.00 C ATOM 115 NE1 TRP A 9 -5.018 -4.364 -4.289 1.00 0.00 N ATOM 116 CE2 TRP A 9 -5.603 -3.743 -3.202 1.00 0.00 C ATOM 117 CE3 TRP A 9 -5.399 -3.947 -0.800 1.00 0.00 C ATOM 118 CZ2 TRP A 9 -6.556 -2.733 -3.055 1.00 0.00 C ATOM 119 CZ3 TRP A 9 -6.355 -2.930 -0.645 1.00 0.00 C ATOM 120 CH2 TRP A 9 -6.934 -2.325 -1.771 1.00 0.00 C ATOM 0 H TRP A 9 -0.732 -6.100 -0.994 1.00 0.00 H new ATOM 0 HA TRP A 9 -3.223 -4.565 -0.435 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -2.372 -6.631 -2.336 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.781 -7.160 -1.439 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.515 -5.943 -4.560 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -5.233 -4.140 -5.261 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -4.961 -4.409 0.072 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -6.998 -2.271 -3.925 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -6.646 -2.612 0.345 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -7.671 -1.545 -1.647 1.00 0.00 H new ATOM 131 N GLY A 10 -3.018 -5.711 1.890 1.00 0.00 N ATOM 132 CA GLY A 10 -3.303 -6.453 3.150 1.00 0.00 C ATOM 133 C GLY A 10 -3.991 -5.521 4.147 1.00 0.00 C ATOM 134 O GLY A 10 -4.661 -4.603 3.705 1.00 0.00 O ATOM 135 OXT GLY A 10 -3.835 -5.740 5.337 1.00 0.00 O ATOM 0 H GLY A 10 -2.839 -4.713 2.004 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.939 -7.313 2.942 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.376 -6.837 3.576 1.00 0.00 H new TER 139 GLY A 10