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+ -147:sc= 0.00233 (180deg=0) 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= -0.325 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.960 -1.171 4.322 1.00 0.00 N ATOM 2 CA GLY A 1 -6.282 -1.221 2.867 1.00 0.00 C ATOM 3 C GLY A 1 -4.986 -1.238 2.056 1.00 0.00 C ATOM 4 O GLY A 1 -4.073 -1.987 2.343 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.684 -1.693 4.856 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.029 -1.604 4.487 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.942 -0.181 4.640 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.873 -2.109 2.645 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.886 -0.358 2.588 1.00 0.00 H new ATOM 10 N TYR A 2 -4.896 -0.418 1.044 1.00 0.00 N ATOM 11 CA TYR A 2 -3.657 -0.388 0.216 1.00 0.00 C ATOM 12 C TYR A 2 -2.715 0.692 0.747 1.00 0.00 C ATOM 13 O TYR A 2 -2.975 1.872 0.621 1.00 0.00 O ATOM 14 CB TYR A 2 -4.017 -0.068 -1.235 1.00 0.00 C ATOM 15 CG TYR A 2 -2.756 0.007 -2.063 1.00 0.00 C ATOM 16 CD1 TYR A 2 -2.077 1.224 -2.186 1.00 0.00 C ATOM 17 CD2 TYR A 2 -2.266 -1.138 -2.706 1.00 0.00 C ATOM 18 CE1 TYR A 2 -0.907 1.299 -2.951 1.00 0.00 C ATOM 19 CE2 TYR A 2 -1.096 -1.062 -3.471 1.00 0.00 C ATOM 20 CZ TYR A 2 -0.417 0.157 -3.593 1.00 0.00 C ATOM 21 OH TYR A 2 0.736 0.231 -4.347 1.00 0.00 O ATOM 0 H TYR A 2 -5.627 0.232 0.755 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.168 -1.361 0.266 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.681 -0.835 -1.634 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.555 0.878 -1.287 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -2.456 2.106 -1.691 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -2.790 -2.077 -2.611 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -0.383 2.239 -3.045 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.717 -1.943 -3.967 1.00 0.00 H new ATOM 0 HH TYR A 2 0.938 -0.651 -4.723 1.00 0.00 H new ATOM 31 N ASP A 3 -1.620 0.301 1.335 1.00 0.00 N ATOM 32 CA ASP A 3 -0.664 1.311 1.865 1.00 0.00 C ATOM 33 C ASP A 3 0.070 1.970 0.690 1.00 0.00 C ATOM 34 O ASP A 3 0.811 1.314 -0.014 1.00 0.00 O ATOM 35 CB ASP A 3 0.354 0.619 2.773 1.00 0.00 C ATOM 36 CG ASP A 3 0.673 1.524 3.964 1.00 0.00 C ATOM 37 OD1 ASP A 3 0.118 2.609 4.023 1.00 0.00 O ATOM 38 OD2 ASP A 3 1.467 1.117 4.797 1.00 0.00 O ATOM 0 H ASP A 3 -1.346 -0.672 1.471 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.205 2.067 2.434 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.043 -0.334 3.123 1.00 0.00 H new ATOM 0 HB3 ASP A 3 1.264 0.399 2.215 1.00 0.00 H new ATOM 43 N PRO A 4 -0.153 3.248 0.508 1.00 0.00 N ATOM 44 CA PRO A 4 0.483 4.009 -0.581 1.00 0.00 C ATOM 45 C PRO A 4 1.948 4.294 -0.240 1.00 0.00 C ATOM 46 O PRO A 4 2.714 4.734 -1.073 1.00 0.00 O ATOM 47 CB PRO A 4 -0.337 5.300 -0.647 1.00 0.00 C ATOM 48 CG PRO A 4 -1.013 5.457 0.734 1.00 0.00 C ATOM 49 CD PRO A 4 -1.051 4.052 1.363 1.00 0.00 C ATOM 0 HA PRO A 4 0.494 3.478 -1.533 1.00 0.00 H new ATOM 0 HB2 PRO A 4 0.302 6.155 -0.866 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -1.082 5.247 -1.441 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.454 6.149 1.364 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.019 5.863 0.630 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.707 4.069 2.397 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.063 3.646 1.371 1.00 0.00 H new ATOM 57 N GLU A 5 2.345 4.033 0.975 1.00 0.00 N ATOM 58 CA GLU A 5 3.763 4.274 1.364 1.00 0.00 C ATOM 59 C GLU A 5 4.610 3.095 0.888 1.00 0.00 C ATOM 60 O GLU A 5 5.709 3.260 0.396 1.00 0.00 O ATOM 61 CB GLU A 5 3.862 4.398 2.886 1.00 0.00 C ATOM 62 CG GLU A 5 3.827 5.875 3.282 1.00 0.00 C ATOM 63 CD GLU A 5 4.444 6.048 4.671 1.00 0.00 C ATOM 64 OE1 GLU A 5 3.987 5.385 5.587 1.00 0.00 O ATOM 65 OE2 GLU A 5 5.364 6.840 4.794 1.00 0.00 O ATOM 0 H GLU A 5 1.749 3.663 1.715 1.00 0.00 H new ATOM 0 HA GLU A 5 4.123 5.196 0.908 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.038 3.864 3.359 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.785 3.938 3.240 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.376 6.471 2.552 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.799 6.238 3.282 1.00 0.00 H new ATOM 72 N THR A 6 4.098 1.902 1.024 1.00 0.00 N ATOM 73 CA THR A 6 4.857 0.703 0.572 1.00 0.00 C ATOM 74 C THR A 6 4.142 0.092 -0.634 1.00 0.00 C ATOM 75 O THR A 6 4.731 -0.131 -1.672 1.00 0.00 O ATOM 76 CB THR A 6 4.914 -0.324 1.706 1.00 0.00 C ATOM 77 OG1 THR A 6 5.813 0.131 2.709 1.00 0.00 O ATOM 78 CG2 THR A 6 5.395 -1.669 1.159 1.00 0.00 C ATOM 0 H THR A 6 3.183 1.706 1.430 1.00 0.00 H new ATOM 0 HA THR A 6 5.872 0.989 0.296 1.00 0.00 H new ATOM 0 HB THR A 6 3.920 -0.446 2.135 1.00 0.00 H new ATOM 0 HG1 THR A 6 5.850 -0.524 3.437 1.00 0.00 H new ATOM 0 HG21 THR A 6 5.435 -2.398 1.969 1.00 0.00 H new ATOM 0 HG22 THR A 6 4.705 -2.017 0.391 1.00 0.00 H new ATOM 0 HG23 THR A 6 6.389 -1.552 0.727 1.00 0.00 H new ATOM 86 N GLY A 7 2.871 -0.172 -0.503 1.00 0.00 N ATOM 87 CA GLY A 7 2.107 -0.762 -1.637 1.00 0.00 C ATOM 88 C GLY A 7 1.853 -2.245 -1.368 1.00 0.00 C ATOM 89 O GLY A 7 2.591 -3.099 -1.814 1.00 0.00 O ATOM 0 H GLY A 7 2.327 -0.004 0.344 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.160 -0.237 -1.762 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.664 -0.641 -2.566 1.00 0.00 H new ATOM 93 N THR A 8 0.814 -2.559 -0.642 1.00 0.00 N ATOM 94 CA THR A 8 0.524 -3.991 -0.353 1.00 0.00 C ATOM 95 C THR A 8 -0.934 -4.154 0.062 1.00 0.00 C ATOM 96 O THR A 8 -1.460 -3.399 0.854 1.00 0.00 O ATOM 97 CB THR A 8 1.434 -4.481 0.780 1.00 0.00 C ATOM 98 OG1 THR A 8 2.337 -3.444 1.138 1.00 0.00 O ATOM 99 CG2 THR A 8 2.225 -5.713 0.330 1.00 0.00 C ATOM 0 H THR A 8 0.158 -1.890 -0.239 1.00 0.00 H new ATOM 0 HA THR A 8 0.709 -4.580 -1.252 1.00 0.00 H new ATOM 0 HB THR A 8 0.819 -4.751 1.639 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.919 -3.753 1.863 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.867 -6.050 1.144 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.533 -6.511 0.059 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.839 -5.456 -0.533 1.00 0.00 H new ATOM 107 N TRP A 9 -1.589 -5.141 -0.478 1.00 0.00 N ATOM 108 CA TRP A 9 -3.007 -5.372 -0.137 1.00 0.00 C ATOM 109 C TRP A 9 -3.101 -6.079 1.217 1.00 0.00 C ATOM 110 O TRP A 9 -3.126 -7.290 1.297 1.00 0.00 O ATOM 111 CB TRP A 9 -3.646 -6.242 -1.221 1.00 0.00 C ATOM 112 CG TRP A 9 -4.245 -5.364 -2.273 1.00 0.00 C ATOM 113 CD1 TRP A 9 -4.112 -5.537 -3.607 1.00 0.00 C ATOM 114 CD2 TRP A 9 -5.064 -4.178 -2.094 1.00 0.00 C ATOM 115 NE1 TRP A 9 -4.810 -4.534 -4.259 1.00 0.00 N ATOM 116 CE2 TRP A 9 -5.414 -3.671 -3.366 1.00 0.00 C ATOM 117 CE3 TRP A 9 -5.534 -3.505 -0.958 1.00 0.00 C ATOM 118 CZ2 TRP A 9 -6.207 -2.532 -3.505 1.00 0.00 C ATOM 119 CZ3 TRP A 9 -6.332 -2.358 -1.089 1.00 0.00 C ATOM 120 CH2 TRP A 9 -6.670 -1.872 -2.363 1.00 0.00 C ATOM 0 H TRP A 9 -1.193 -5.801 -1.147 1.00 0.00 H new ATOM 0 HA TRP A 9 -3.532 -4.419 -0.077 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -2.898 -6.900 -1.663 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -4.414 -6.881 -0.784 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.553 -6.328 -4.086 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -4.870 -4.444 -5.273 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -5.280 -3.872 0.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -6.461 -2.163 -4.488 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -6.688 -1.847 -0.207 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -7.286 -0.990 -2.460 1.00 0.00 H new ATOM 131 N GLY A 10 -3.152 -5.327 2.284 1.00 0.00 N ATOM 132 CA GLY A 10 -3.242 -5.952 3.634 1.00 0.00 C ATOM 133 C GLY A 10 -3.555 -4.876 4.675 1.00 0.00 C ATOM 134 O GLY A 10 -4.596 -4.975 5.304 1.00 0.00 O ATOM 135 OXT GLY A 10 -2.751 -3.972 4.825 1.00 0.00 O ATOM 0 H GLY A 10 -3.135 -4.307 2.278 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.019 -6.717 3.641 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.303 -6.449 3.880 1.00 0.00 H new TER 139 GLY A 10