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 Set 1.1: A 6 THR OG1 : rot -174:sc=-0.00153 USER MOD Set 1.2: A 8 THR OG1 : rot 80:sc= 0.307 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.394 -0.589 4.539 1.00 0.00 N ATOM 2 CA GLY A 1 -6.770 -0.896 3.130 1.00 0.00 C ATOM 3 C GLY A 1 -5.507 -0.983 2.272 1.00 0.00 C ATOM 4 O GLY A 1 -4.714 -1.893 2.409 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.253 -0.530 5.122 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.777 -1.342 4.906 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.889 0.319 4.573 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.318 -1.837 3.086 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.433 -0.122 2.743 1.00 0.00 H new ATOM 10 N TYR A 2 -5.313 -0.043 1.388 1.00 0.00 N ATOM 11 CA TYR A 2 -4.100 -0.075 0.523 1.00 0.00 C ATOM 12 C TYR A 2 -3.112 0.998 0.987 1.00 0.00 C ATOM 13 O TYR A 2 -3.354 2.181 0.847 1.00 0.00 O ATOM 14 CB TYR A 2 -4.501 0.195 -0.928 1.00 0.00 C ATOM 15 CG TYR A 2 -3.301 0.010 -1.826 1.00 0.00 C ATOM 16 CD1 TYR A 2 -2.344 1.025 -1.930 1.00 0.00 C ATOM 17 CD2 TYR A 2 -3.147 -1.177 -2.554 1.00 0.00 C ATOM 18 CE1 TYR A 2 -1.231 0.855 -2.764 1.00 0.00 C ATOM 19 CE2 TYR A 2 -2.034 -1.346 -3.387 1.00 0.00 C ATOM 20 CZ TYR A 2 -1.076 -0.330 -3.492 1.00 0.00 C ATOM 21 OH TYR A 2 0.020 -0.497 -4.313 1.00 0.00 O ATOM 0 H TYR A 2 -5.941 0.745 1.227 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.630 -1.056 0.594 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.300 -0.483 -1.227 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.889 1.209 -1.026 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -2.463 1.939 -1.368 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -3.886 -1.961 -2.473 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -0.492 1.639 -2.845 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -1.914 -2.261 -3.949 1.00 0.00 H new ATOM 0 HH TYR A 2 -0.025 -1.376 -4.744 1.00 0.00 H new ATOM 31 N ASP A 3 -1.999 0.594 1.536 1.00 0.00 N ATOM 32 CA ASP A 3 -0.994 1.588 2.006 1.00 0.00 C ATOM 33 C ASP A 3 0.045 1.819 0.901 1.00 0.00 C ATOM 34 O ASP A 3 0.737 0.901 0.510 1.00 0.00 O ATOM 35 CB ASP A 3 -0.292 1.047 3.253 1.00 0.00 C ATOM 36 CG ASP A 3 -0.073 2.186 4.251 1.00 0.00 C ATOM 37 OD1 ASP A 3 0.675 3.094 3.930 1.00 0.00 O ATOM 38 OD2 ASP A 3 -0.658 2.130 5.321 1.00 0.00 O ATOM 0 H ASP A 3 -1.742 -0.383 1.679 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.492 2.528 2.244 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.893 0.260 3.709 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.664 0.600 2.980 1.00 0.00 H new ATOM 43 N PRO A 4 0.128 3.039 0.427 1.00 0.00 N ATOM 44 CA PRO A 4 1.081 3.408 -0.635 1.00 0.00 C ATOM 45 C PRO A 4 2.489 3.574 -0.053 1.00 0.00 C ATOM 46 O PRO A 4 3.475 3.463 -0.753 1.00 0.00 O ATOM 47 CB PRO A 4 0.542 4.743 -1.155 1.00 0.00 C ATOM 48 CG PRO A 4 -0.326 5.334 -0.019 1.00 0.00 C ATOM 49 CD PRO A 4 -0.713 4.158 0.898 1.00 0.00 C ATOM 0 HA PRO A 4 1.163 2.655 -1.419 1.00 0.00 H new ATOM 0 HB2 PRO A 4 1.358 5.418 -1.412 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.048 4.598 -2.060 1.00 0.00 H new ATOM 0 HG2 PRO A 4 0.226 6.092 0.536 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.215 5.819 -0.423 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.518 4.389 1.945 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.774 3.921 0.816 1.00 0.00 H new ATOM 57 N GLU A 5 2.588 3.837 1.222 1.00 0.00 N ATOM 58 CA GLU A 5 3.932 4.006 1.845 1.00 0.00 C ATOM 59 C GLU A 5 4.799 2.787 1.525 1.00 0.00 C ATOM 60 O GLU A 5 6.011 2.841 1.587 1.00 0.00 O ATOM 61 CB GLU A 5 3.779 4.137 3.362 1.00 0.00 C ATOM 62 CG GLU A 5 3.352 5.564 3.713 1.00 0.00 C ATOM 63 CD GLU A 5 4.544 6.508 3.550 1.00 0.00 C ATOM 64 OE1 GLU A 5 5.649 6.015 3.394 1.00 0.00 O ATOM 65 OE2 GLU A 5 4.333 7.709 3.584 1.00 0.00 O ATOM 0 H GLU A 5 1.798 3.942 1.858 1.00 0.00 H new ATOM 0 HA GLU A 5 4.405 4.904 1.448 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.038 3.425 3.726 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.721 3.897 3.855 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.534 5.880 3.066 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.981 5.602 4.737 1.00 0.00 H new ATOM 72 N THR A 6 4.186 1.686 1.184 1.00 0.00 N ATOM 73 CA THR A 6 4.973 0.465 0.860 1.00 0.00 C ATOM 74 C THR A 6 4.509 -0.092 -0.488 1.00 0.00 C ATOM 75 O THR A 6 5.307 -0.409 -1.348 1.00 0.00 O ATOM 76 CB THR A 6 4.756 -0.587 1.951 1.00 0.00 C ATOM 77 OG1 THR A 6 3.579 -1.330 1.665 1.00 0.00 O ATOM 78 CG2 THR A 6 4.608 0.105 3.308 1.00 0.00 C ATOM 0 H THR A 6 3.174 1.581 1.116 1.00 0.00 H new ATOM 0 HA THR A 6 6.032 0.716 0.806 1.00 0.00 H new ATOM 0 HB THR A 6 5.612 -1.261 1.981 1.00 0.00 H new ATOM 0 HG1 THR A 6 3.388 -1.939 2.409 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.454 -0.645 4.084 1.00 0.00 H new ATOM 0 HG22 THR A 6 5.512 0.673 3.527 1.00 0.00 H new ATOM 0 HG23 THR A 6 3.753 0.780 3.281 1.00 0.00 H new ATOM 86 N GLY A 7 3.223 -0.207 -0.680 1.00 0.00 N ATOM 87 CA GLY A 7 2.706 -0.737 -1.973 1.00 0.00 C ATOM 88 C GLY A 7 2.335 -2.212 -1.816 1.00 0.00 C ATOM 89 O GLY A 7 2.930 -3.079 -2.425 1.00 0.00 O ATOM 0 H GLY A 7 2.508 0.043 0.003 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.834 -0.165 -2.289 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.461 -0.623 -2.751 1.00 0.00 H new ATOM 93 N THR A 8 1.353 -2.508 -1.008 1.00 0.00 N ATOM 94 CA THR A 8 0.948 -3.930 -0.824 1.00 0.00 C ATOM 95 C THR A 8 -0.543 -4.009 -0.531 1.00 0.00 C ATOM 96 O THR A 8 -1.133 -3.100 0.017 1.00 0.00 O ATOM 97 CB THR A 8 1.731 -4.549 0.335 1.00 0.00 C ATOM 98 OG1 THR A 8 3.013 -3.943 0.416 1.00 0.00 O ATOM 99 CG2 THR A 8 1.885 -6.051 0.095 1.00 0.00 C ATOM 0 H THR A 8 0.816 -1.829 -0.469 1.00 0.00 H new ATOM 0 HA THR A 8 1.165 -4.481 -1.739 1.00 0.00 H new ATOM 0 HB THR A 8 1.195 -4.384 1.270 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.938 -3.080 0.874 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.443 -6.496 0.919 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.899 -6.512 0.033 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.423 -6.217 -0.838 1.00 0.00 H new ATOM 107 N TRP A 9 -1.160 -5.091 -0.911 1.00 0.00 N ATOM 108 CA TRP A 9 -2.608 -5.234 -0.676 1.00 0.00 C ATOM 109 C TRP A 9 -2.853 -5.906 0.677 1.00 0.00 C ATOM 110 O TRP A 9 -3.696 -6.773 0.808 1.00 0.00 O ATOM 111 CB TRP A 9 -3.216 -6.081 -1.793 1.00 0.00 C ATOM 112 CG TRP A 9 -4.164 -5.240 -2.575 1.00 0.00 C ATOM 113 CD1 TRP A 9 -4.353 -5.310 -3.910 1.00 0.00 C ATOM 114 CD2 TRP A 9 -5.048 -4.198 -2.088 1.00 0.00 C ATOM 115 NE1 TRP A 9 -5.310 -4.377 -4.273 1.00 0.00 N ATOM 116 CE2 TRP A 9 -5.769 -3.666 -3.180 1.00 0.00 C ATOM 117 CE3 TRP A 9 -5.291 -3.673 -0.809 1.00 0.00 C ATOM 118 CZ2 TRP A 9 -6.703 -2.644 -3.009 1.00 0.00 C ATOM 119 CZ3 TRP A 9 -6.228 -2.644 -0.629 1.00 0.00 C ATOM 120 CH2 TRP A 9 -6.934 -2.131 -1.728 1.00 0.00 C ATOM 0 H TRP A 9 -0.715 -5.882 -1.376 1.00 0.00 H new ATOM 0 HA TRP A 9 -3.074 -4.249 -0.669 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -2.431 -6.468 -2.443 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.735 -6.943 -1.373 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.842 -5.982 -4.583 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -5.636 -4.232 -5.229 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -4.753 -4.064 0.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -7.243 -2.252 -3.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -6.406 -2.245 0.359 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -7.656 -1.340 -1.585 1.00 0.00 H new ATOM 131 N GLY A 10 -2.125 -5.514 1.687 1.00 0.00 N ATOM 132 CA GLY A 10 -2.319 -6.131 3.030 1.00 0.00 C ATOM 133 C GLY A 10 -1.587 -5.301 4.085 1.00 0.00 C ATOM 134 O GLY A 10 -1.753 -4.091 4.078 1.00 0.00 O ATOM 135 OXT GLY A 10 -0.873 -5.886 4.882 1.00 0.00 O ATOM 0 H GLY A 10 -1.405 -4.793 1.640 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.382 -6.184 3.267 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.941 -7.153 3.030 1.00 0.00 H new TER 139 GLY A 10