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= -0.708 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.464 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.929 0.522 3.663 1.00 0.00 N ATOM 2 CA GLY A 1 -6.783 -0.846 3.089 1.00 0.00 C ATOM 3 C GLY A 1 -5.452 -0.950 2.341 1.00 0.00 C ATOM 4 O GLY A 1 -4.549 -1.645 2.760 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.834 0.591 4.171 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.147 0.707 4.323 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.908 1.224 2.896 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.824 -1.591 3.884 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.610 -1.057 2.411 1.00 0.00 H new ATOM 10 N TYR A 2 -5.322 -0.263 1.239 1.00 0.00 N ATOM 11 CA TYR A 2 -4.048 -0.327 0.469 1.00 0.00 C ATOM 12 C TYR A 2 -3.071 0.719 1.008 1.00 0.00 C ATOM 13 O TYR A 2 -3.391 1.887 1.113 1.00 0.00 O ATOM 14 CB TYR A 2 -4.325 -0.046 -1.009 1.00 0.00 C ATOM 15 CG TYR A 2 -3.020 -0.008 -1.766 1.00 0.00 C ATOM 16 CD1 TYR A 2 -2.326 1.200 -1.903 1.00 0.00 C ATOM 17 CD2 TYR A 2 -2.503 -1.181 -2.330 1.00 0.00 C ATOM 18 CE1 TYR A 2 -1.115 1.235 -2.604 1.00 0.00 C ATOM 19 CE2 TYR A 2 -1.292 -1.146 -3.031 1.00 0.00 C ATOM 20 CZ TYR A 2 -0.597 0.063 -3.168 1.00 0.00 C ATOM 21 OH TYR A 2 0.596 0.099 -3.859 1.00 0.00 O ATOM 0 H TYR A 2 -6.042 0.339 0.839 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.614 -1.321 0.575 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.975 -0.818 -1.422 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.849 0.904 -1.118 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -2.725 2.105 -1.468 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -3.039 -2.113 -2.224 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -0.580 2.167 -2.710 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.893 -2.051 -3.466 1.00 0.00 H new ATOM 0 HH TYR A 2 0.813 -0.800 -4.184 1.00 0.00 H new ATOM 31 N ASP A 3 -1.879 0.309 1.348 1.00 0.00 N ATOM 32 CA ASP A 3 -0.878 1.278 1.878 1.00 0.00 C ATOM 33 C ASP A 3 -0.079 1.870 0.709 1.00 0.00 C ATOM 34 O ASP A 3 0.655 1.162 0.050 1.00 0.00 O ATOM 35 CB ASP A 3 0.076 0.548 2.827 1.00 0.00 C ATOM 36 CG ASP A 3 0.879 1.570 3.632 1.00 0.00 C ATOM 37 OD1 ASP A 3 0.659 2.755 3.437 1.00 0.00 O ATOM 38 OD2 ASP A 3 1.703 1.152 4.429 1.00 0.00 O ATOM 0 H ASP A 3 -1.555 -0.656 1.281 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.388 2.078 2.415 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.488 -0.098 3.500 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.750 -0.094 2.259 1.00 0.00 H new ATOM 43 N PRO A 4 -0.243 3.150 0.483 1.00 0.00 N ATOM 44 CA PRO A 4 0.458 3.854 -0.605 1.00 0.00 C ATOM 45 C PRO A 4 1.910 4.134 -0.211 1.00 0.00 C ATOM 46 O PRO A 4 2.717 4.542 -1.024 1.00 0.00 O ATOM 47 CB PRO A 4 -0.331 5.158 -0.758 1.00 0.00 C ATOM 48 CG PRO A 4 -1.061 5.385 0.586 1.00 0.00 C ATOM 49 CD PRO A 4 -1.134 4.014 1.285 1.00 0.00 C ATOM 0 HA PRO A 4 0.501 3.279 -1.530 1.00 0.00 H new ATOM 0 HB2 PRO A 4 0.335 5.991 -0.984 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -1.043 5.087 -1.580 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.523 6.106 1.202 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.060 5.789 0.421 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.801 4.077 2.321 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.154 3.629 1.301 1.00 0.00 H new ATOM 57 N GLU A 5 2.251 3.915 1.030 1.00 0.00 N ATOM 58 CA GLU A 5 3.652 4.165 1.470 1.00 0.00 C ATOM 59 C GLU A 5 4.525 2.970 1.085 1.00 0.00 C ATOM 60 O GLU A 5 5.506 3.106 0.382 1.00 0.00 O ATOM 61 CB GLU A 5 3.687 4.356 2.987 1.00 0.00 C ATOM 62 CG GLU A 5 4.602 5.532 3.330 1.00 0.00 C ATOM 63 CD GLU A 5 3.987 6.828 2.797 1.00 0.00 C ATOM 64 OE1 GLU A 5 2.771 6.913 2.763 1.00 0.00 O ATOM 65 OE2 GLU A 5 4.744 7.711 2.430 1.00 0.00 O ATOM 0 H GLU A 5 1.621 3.574 1.756 1.00 0.00 H new ATOM 0 HA GLU A 5 4.030 5.065 0.985 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.681 4.541 3.365 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.047 3.448 3.471 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.738 5.598 4.409 1.00 0.00 H new ATOM 0 HG3 GLU A 5 5.589 5.378 2.893 1.00 0.00 H new ATOM 72 N THR A 6 4.175 1.798 1.541 1.00 0.00 N ATOM 73 CA THR A 6 4.985 0.594 1.200 1.00 0.00 C ATOM 74 C THR A 6 4.524 0.034 -0.148 1.00 0.00 C ATOM 75 O THR A 6 5.325 -0.296 -0.999 1.00 0.00 O ATOM 76 CB THR A 6 4.798 -0.469 2.286 1.00 0.00 C ATOM 77 OG1 THR A 6 5.459 -0.052 3.473 1.00 0.00 O ATOM 78 CG2 THR A 6 5.388 -1.797 1.811 1.00 0.00 C ATOM 0 H THR A 6 3.364 1.622 2.134 1.00 0.00 H new ATOM 0 HA THR A 6 6.038 0.869 1.137 1.00 0.00 H new ATOM 0 HB THR A 6 3.735 -0.599 2.488 1.00 0.00 H new ATOM 0 HG1 THR A 6 5.339 -0.730 4.170 1.00 0.00 H new ATOM 0 HG21 THR A 6 5.254 -2.552 2.585 1.00 0.00 H new ATOM 0 HG22 THR A 6 4.880 -2.116 0.901 1.00 0.00 H new ATOM 0 HG23 THR A 6 6.451 -1.671 1.608 1.00 0.00 H new ATOM 86 N GLY A 7 3.240 -0.071 -0.350 1.00 0.00 N ATOM 87 CA GLY A 7 2.731 -0.608 -1.643 1.00 0.00 C ATOM 88 C GLY A 7 2.414 -2.097 -1.492 1.00 0.00 C ATOM 89 O GLY A 7 3.107 -2.945 -2.015 1.00 0.00 O ATOM 0 H GLY A 7 2.521 0.192 0.324 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.836 -0.065 -1.947 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.474 -0.462 -2.427 1.00 0.00 H new ATOM 93 N THR A 8 1.368 -2.421 -0.781 1.00 0.00 N ATOM 94 CA THR A 8 1.006 -3.854 -0.598 1.00 0.00 C ATOM 95 C THR A 8 -0.485 -3.978 -0.329 1.00 0.00 C ATOM 96 O THR A 8 -1.115 -3.074 0.184 1.00 0.00 O ATOM 97 CB THR A 8 1.786 -4.439 0.581 1.00 0.00 C ATOM 98 OG1 THR A 8 3.084 -3.860 0.624 1.00 0.00 O ATOM 99 CG2 THR A 8 1.905 -5.955 0.416 1.00 0.00 C ATOM 0 H THR A 8 0.749 -1.755 -0.319 1.00 0.00 H new ATOM 0 HA THR A 8 1.257 -4.403 -1.506 1.00 0.00 H new ATOM 0 HB THR A 8 1.260 -4.218 1.510 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.584 -4.233 1.380 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.461 -6.370 1.257 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.909 -6.397 0.386 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.430 -6.180 -0.512 1.00 0.00 H new ATOM 107 N TRP A 9 -1.057 -5.090 -0.683 1.00 0.00 N ATOM 108 CA TRP A 9 -2.503 -5.275 -0.463 1.00 0.00 C ATOM 109 C TRP A 9 -2.739 -5.967 0.881 1.00 0.00 C ATOM 110 O TRP A 9 -3.343 -7.019 0.952 1.00 0.00 O ATOM 111 CB TRP A 9 -3.079 -6.126 -1.594 1.00 0.00 C ATOM 112 CG TRP A 9 -4.033 -5.298 -2.386 1.00 0.00 C ATOM 113 CD1 TRP A 9 -4.203 -5.366 -3.724 1.00 0.00 C ATOM 114 CD2 TRP A 9 -4.944 -4.273 -1.906 1.00 0.00 C ATOM 115 NE1 TRP A 9 -5.173 -4.450 -4.096 1.00 0.00 N ATOM 116 CE2 TRP A 9 -5.659 -3.752 -3.007 1.00 0.00 C ATOM 117 CE3 TRP A 9 -5.214 -3.756 -0.630 1.00 0.00 C ATOM 118 CZ2 TRP A 9 -6.615 -2.748 -2.847 1.00 0.00 C ATOM 119 CZ3 TRP A 9 -6.174 -2.746 -0.461 1.00 0.00 C ATOM 120 CH2 TRP A 9 -6.874 -2.243 -1.568 1.00 0.00 C ATOM 0 H TRP A 9 -0.578 -5.879 -1.117 1.00 0.00 H new ATOM 0 HA TRP A 9 -2.997 -4.304 -0.451 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -2.277 -6.493 -2.235 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.587 -7.000 -1.186 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.671 -6.026 -4.393 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -5.489 -4.308 -5.055 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -4.680 -4.138 0.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -7.150 -2.364 -3.703 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -6.375 -2.354 0.525 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -7.612 -1.466 -1.433 1.00 0.00 H new ATOM 131 N GLY A 10 -2.265 -5.384 1.949 1.00 0.00 N ATOM 132 CA GLY A 10 -2.459 -6.008 3.288 1.00 0.00 C ATOM 133 C GLY A 10 -3.898 -6.511 3.416 1.00 0.00 C ATOM 134 O GLY A 10 -4.802 -5.739 3.141 1.00 0.00 O ATOM 135 OXT GLY A 10 -4.071 -7.661 3.785 1.00 0.00 O ATOM 0 H GLY A 10 -1.752 -4.502 1.951 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.761 -6.835 3.420 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.245 -5.282 4.073 1.00 0.00 H new TER 139 GLY A 10