USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=4 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+ -172:sc= -0.0877 (180deg=-0.241) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.41 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.933 -0.293 3.349 1.00 0.00 N ATOM 2 CA GLY A 1 -6.222 -1.602 3.402 1.00 0.00 C ATOM 3 C GLY A 1 -4.978 -1.543 2.514 1.00 0.00 C ATOM 4 O GLY A 1 -4.050 -2.312 2.677 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.699 -0.285 4.053 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.263 0.475 3.558 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.334 -0.154 2.400 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.938 -1.832 4.429 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.883 -2.401 3.067 1.00 0.00 H new ATOM 10 N TYR A 2 -4.949 -0.638 1.577 1.00 0.00 N ATOM 11 CA TYR A 2 -3.764 -0.531 0.680 1.00 0.00 C ATOM 12 C TYR A 2 -2.863 0.608 1.159 1.00 0.00 C ATOM 13 O TYR A 2 -3.263 1.754 1.201 1.00 0.00 O ATOM 14 CB TYR A 2 -4.229 -0.245 -0.750 1.00 0.00 C ATOM 15 CG TYR A 2 -3.035 -0.227 -1.674 1.00 0.00 C ATOM 16 CD1 TYR A 2 -2.219 0.909 -1.738 1.00 0.00 C ATOM 17 CD2 TYR A 2 -2.744 -1.344 -2.468 1.00 0.00 C ATOM 18 CE1 TYR A 2 -1.112 0.929 -2.594 1.00 0.00 C ATOM 19 CE2 TYR A 2 -1.637 -1.323 -3.325 1.00 0.00 C ATOM 20 CZ TYR A 2 -0.821 -0.187 -3.388 1.00 0.00 C ATOM 21 OH TYR A 2 0.270 -0.168 -4.233 1.00 0.00 O ATOM 0 H TYR A 2 -5.695 0.033 1.393 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.208 -1.468 0.701 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.940 -1.006 -1.072 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.748 0.713 -0.790 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -2.444 1.770 -1.126 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -3.373 -2.221 -2.419 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -0.482 1.805 -2.642 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -1.412 -2.184 -3.938 1.00 0.00 H new ATOM 0 HH TYR A 2 0.329 -1.022 -4.711 1.00 0.00 H new ATOM 31 N ASP A 3 -1.646 0.303 1.517 1.00 0.00 N ATOM 32 CA ASP A 3 -0.721 1.368 1.989 1.00 0.00 C ATOM 33 C ASP A 3 0.097 1.894 0.801 1.00 0.00 C ATOM 34 O ASP A 3 0.844 1.151 0.196 1.00 0.00 O ATOM 35 CB ASP A 3 0.229 0.786 3.040 1.00 0.00 C ATOM 36 CG ASP A 3 0.400 1.787 4.184 1.00 0.00 C ATOM 37 OD1 ASP A 3 1.292 2.614 4.092 1.00 0.00 O ATOM 38 OD2 ASP A 3 -0.364 1.709 5.132 1.00 0.00 O ATOM 0 H ASP A 3 -1.253 -0.638 1.503 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.296 2.184 2.427 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.167 -0.155 3.422 1.00 0.00 H new ATOM 0 HB3 ASP A 3 1.196 0.565 2.589 1.00 0.00 H new ATOM 43 N PRO A 4 -0.065 3.160 0.500 1.00 0.00 N ATOM 44 CA PRO A 4 0.653 3.804 -0.614 1.00 0.00 C ATOM 45 C PRO A 4 2.105 4.087 -0.216 1.00 0.00 C ATOM 46 O PRO A 4 2.973 4.229 -1.053 1.00 0.00 O ATOM 47 CB PRO A 4 -0.119 5.106 -0.838 1.00 0.00 C ATOM 48 CG PRO A 4 -0.863 5.404 0.484 1.00 0.00 C ATOM 49 CD PRO A 4 -0.971 4.065 1.237 1.00 0.00 C ATOM 0 HA PRO A 4 0.698 3.186 -1.511 1.00 0.00 H new ATOM 0 HB2 PRO A 4 0.559 5.920 -1.095 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.822 5.004 -1.665 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.320 6.140 1.077 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.851 5.819 0.288 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.669 4.169 2.279 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.994 3.690 1.238 1.00 0.00 H new ATOM 57 N GLU A 5 2.372 4.164 1.058 1.00 0.00 N ATOM 58 CA GLU A 5 3.766 4.433 1.512 1.00 0.00 C ATOM 59 C GLU A 5 4.651 3.240 1.146 1.00 0.00 C ATOM 60 O GLU A 5 5.753 3.398 0.661 1.00 0.00 O ATOM 61 CB GLU A 5 3.776 4.632 3.029 1.00 0.00 C ATOM 62 CG GLU A 5 4.064 6.100 3.350 1.00 0.00 C ATOM 63 CD GLU A 5 5.576 6.315 3.441 1.00 0.00 C ATOM 64 OE1 GLU A 5 6.168 5.827 4.388 1.00 0.00 O ATOM 65 OE2 GLU A 5 6.115 6.965 2.560 1.00 0.00 O ATOM 0 H GLU A 5 1.686 4.052 1.805 1.00 0.00 H new ATOM 0 HA GLU A 5 4.145 5.332 1.027 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.815 4.338 3.451 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.533 3.994 3.485 1.00 0.00 H new ATOM 0 HG2 GLU A 5 3.640 6.742 2.578 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.589 6.378 4.291 1.00 0.00 H new ATOM 72 N THR A 6 4.174 2.047 1.372 1.00 0.00 N ATOM 73 CA THR A 6 4.982 0.842 1.035 1.00 0.00 C ATOM 74 C THR A 6 4.459 0.233 -0.267 1.00 0.00 C ATOM 75 O THR A 6 5.183 0.092 -1.233 1.00 0.00 O ATOM 76 CB THR A 6 4.863 -0.185 2.164 1.00 0.00 C ATOM 77 OG1 THR A 6 5.573 0.280 3.304 1.00 0.00 O ATOM 78 CG2 THR A 6 5.447 -1.522 1.706 1.00 0.00 C ATOM 0 H THR A 6 3.258 1.855 1.776 1.00 0.00 H new ATOM 0 HA THR A 6 6.028 1.125 0.913 1.00 0.00 H new ATOM 0 HB THR A 6 3.812 -0.320 2.421 1.00 0.00 H new ATOM 0 HG1 THR A 6 5.496 -0.376 4.028 1.00 0.00 H new ATOM 0 HG21 THR A 6 5.361 -2.251 2.511 1.00 0.00 H new ATOM 0 HG22 THR A 6 4.899 -1.878 0.834 1.00 0.00 H new ATOM 0 HG23 THR A 6 6.497 -1.390 1.446 1.00 0.00 H new ATOM 86 N GLY A 7 3.205 -0.128 -0.302 1.00 0.00 N ATOM 87 CA GLY A 7 2.634 -0.725 -1.543 1.00 0.00 C ATOM 88 C GLY A 7 2.204 -2.168 -1.270 1.00 0.00 C ATOM 89 O GLY A 7 2.900 -3.106 -1.604 1.00 0.00 O ATOM 0 H GLY A 7 2.551 -0.035 0.475 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.780 -0.138 -1.881 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.374 -0.701 -2.343 1.00 0.00 H new ATOM 93 N THR A 8 1.058 -2.355 -0.671 1.00 0.00 N ATOM 94 CA THR A 8 0.588 -3.741 -0.385 1.00 0.00 C ATOM 95 C THR A 8 -0.931 -3.766 -0.308 1.00 0.00 C ATOM 96 O THR A 8 -1.568 -2.801 0.067 1.00 0.00 O ATOM 97 CB THR A 8 1.175 -4.227 0.941 1.00 0.00 C ATOM 98 OG1 THR A 8 2.443 -3.621 1.148 1.00 0.00 O ATOM 99 CG2 THR A 8 1.333 -5.749 0.903 1.00 0.00 C ATOM 0 H THR A 8 0.429 -1.611 -0.369 1.00 0.00 H new ATOM 0 HA THR A 8 0.919 -4.399 -1.188 1.00 0.00 H new ATOM 0 HB THR A 8 0.506 -3.954 1.757 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.819 -3.931 1.998 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.751 -6.095 1.848 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.359 -6.212 0.746 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.001 -6.025 0.088 1.00 0.00 H new ATOM 107 N TRP A 9 -1.514 -4.869 -0.676 1.00 0.00 N ATOM 108 CA TRP A 9 -2.984 -4.979 -0.647 1.00 0.00 C ATOM 109 C TRP A 9 -3.444 -5.469 0.729 1.00 0.00 C ATOM 110 O TRP A 9 -4.600 -5.781 0.933 1.00 0.00 O ATOM 111 CB TRP A 9 -3.425 -5.969 -1.723 1.00 0.00 C ATOM 112 CG TRP A 9 -4.306 -5.264 -2.692 1.00 0.00 C ATOM 113 CD1 TRP A 9 -4.346 -5.493 -4.022 1.00 0.00 C ATOM 114 CD2 TRP A 9 -5.268 -4.214 -2.425 1.00 0.00 C ATOM 115 NE1 TRP A 9 -5.288 -4.652 -4.590 1.00 0.00 N ATOM 116 CE2 TRP A 9 -5.884 -3.841 -3.641 1.00 0.00 C ATOM 117 CE3 TRP A 9 -5.660 -3.560 -1.249 1.00 0.00 C ATOM 118 CZ2 TRP A 9 -6.864 -2.850 -3.687 1.00 0.00 C ATOM 119 CZ3 TRP A 9 -6.645 -2.559 -1.288 1.00 0.00 C ATOM 120 CH2 TRP A 9 -7.248 -2.206 -2.506 1.00 0.00 C ATOM 0 H TRP A 9 -1.025 -5.704 -0.998 1.00 0.00 H new ATOM 0 HA TRP A 9 -3.430 -4.003 -0.837 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -2.556 -6.382 -2.235 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.956 -6.806 -1.270 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.743 -6.213 -4.555 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -5.514 -4.633 -5.584 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -5.202 -3.827 -0.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -7.323 -2.582 -4.627 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -6.940 -2.059 -0.377 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -8.007 -1.438 -2.531 1.00 0.00 H new ATOM 131 N GLY A 10 -2.547 -5.541 1.674 1.00 0.00 N ATOM 132 CA GLY A 10 -2.935 -6.011 3.033 1.00 0.00 C ATOM 133 C GLY A 10 -1.682 -6.177 3.895 1.00 0.00 C ATOM 134 O GLY A 10 -0.725 -5.459 3.657 1.00 0.00 O ATOM 135 OXT GLY A 10 -1.701 -7.019 4.776 1.00 0.00 O ATOM 0 H GLY A 10 -1.563 -5.295 1.564 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.615 -5.296 3.496 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.469 -6.959 2.963 1.00 0.00 H new TER 139 GLY A 10