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 Set 1.1: A 6 THR OG1 : rot 89:sc= 0.632 USER MOD Set 1.2: A 8 THR OG1 : rot 180:sc= 0.575 USER MOD Single : A 1 GLY N :NH3+ -122:sc= 0.104 (180deg=0) USER MOD Single : A 2 TYR OH : rot -11:sc= -1.2! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.778 -1.424 4.200 1.00 0.00 N ATOM 2 CA GLY A 1 -6.878 -0.708 2.896 1.00 0.00 C ATOM 3 C GLY A 1 -5.557 -0.840 2.138 1.00 0.00 C ATOM 4 O GLY A 1 -4.640 -1.504 2.579 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.520 -2.151 4.255 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.844 -1.876 4.277 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.900 -0.746 4.979 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.693 -1.123 2.303 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.110 0.344 3.064 1.00 0.00 H new ATOM 10 N TYR A 2 -5.452 -0.212 0.999 1.00 0.00 N ATOM 11 CA TYR A 2 -4.189 -0.302 0.213 1.00 0.00 C ATOM 12 C TYR A 2 -3.197 0.744 0.717 1.00 0.00 C ATOM 13 O TYR A 2 -3.252 1.898 0.342 1.00 0.00 O ATOM 14 CB TYR A 2 -4.490 -0.048 -1.264 1.00 0.00 C ATOM 15 CG TYR A 2 -3.216 -0.141 -2.068 1.00 0.00 C ATOM 16 CD1 TYR A 2 -2.780 -1.383 -2.544 1.00 0.00 C ATOM 17 CD2 TYR A 2 -2.474 1.015 -2.342 1.00 0.00 C ATOM 18 CE1 TYR A 2 -1.601 -1.470 -3.293 1.00 0.00 C ATOM 19 CE2 TYR A 2 -1.295 0.927 -3.091 1.00 0.00 C ATOM 20 CZ TYR A 2 -0.858 -0.315 -3.568 1.00 0.00 C ATOM 21 OH TYR A 2 0.304 -0.402 -4.307 1.00 0.00 O ATOM 0 H TYR A 2 -6.185 0.359 0.579 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.758 -1.296 0.332 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.214 -0.777 -1.628 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.939 0.937 -1.389 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -3.353 -2.274 -2.333 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -2.811 1.973 -1.976 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -1.264 -2.428 -3.659 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.722 1.818 -3.301 1.00 0.00 H new ATOM 0 HH TYR A 2 0.557 -1.343 -4.409 1.00 0.00 H new ATOM 31 N ASP A 3 -2.287 0.349 1.560 1.00 0.00 N ATOM 32 CA ASP A 3 -1.287 1.320 2.084 1.00 0.00 C ATOM 33 C ASP A 3 -0.301 1.677 0.964 1.00 0.00 C ATOM 34 O ASP A 3 0.433 0.826 0.502 1.00 0.00 O ATOM 35 CB ASP A 3 -0.523 0.687 3.249 1.00 0.00 C ATOM 36 CG ASP A 3 0.418 1.724 3.866 1.00 0.00 C ATOM 37 OD1 ASP A 3 -0.069 2.762 4.283 1.00 0.00 O ATOM 38 OD2 ASP A 3 1.609 1.463 3.911 1.00 0.00 O ATOM 0 H ASP A 3 -2.192 -0.604 1.910 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.795 2.220 2.430 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.223 0.322 4.001 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.047 -0.174 2.899 1.00 0.00 H new ATOM 43 N PRO A 4 -0.311 2.922 0.557 1.00 0.00 N ATOM 44 CA PRO A 4 0.579 3.407 -0.513 1.00 0.00 C ATOM 45 C PRO A 4 2.002 3.580 0.021 1.00 0.00 C ATOM 46 O PRO A 4 2.943 3.738 -0.731 1.00 0.00 O ATOM 47 CB PRO A 4 -0.033 4.752 -0.911 1.00 0.00 C ATOM 48 CG PRO A 4 -0.876 5.221 0.298 1.00 0.00 C ATOM 49 CD PRO A 4 -1.199 3.960 1.121 1.00 0.00 C ATOM 0 HA PRO A 4 0.655 2.721 -1.357 1.00 0.00 H new ATOM 0 HB2 PRO A 4 0.745 5.478 -1.148 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.654 4.648 -1.801 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.325 5.945 0.898 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.791 5.712 -0.034 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.005 4.116 2.182 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.248 3.681 1.027 1.00 0.00 H new ATOM 57 N GLU A 5 2.168 3.542 1.315 1.00 0.00 N ATOM 58 CA GLU A 5 3.531 3.694 1.893 1.00 0.00 C ATOM 59 C GLU A 5 4.420 2.567 1.368 1.00 0.00 C ATOM 60 O GLU A 5 5.577 2.766 1.055 1.00 0.00 O ATOM 61 CB GLU A 5 3.450 3.614 3.418 1.00 0.00 C ATOM 62 CG GLU A 5 4.652 4.334 4.030 1.00 0.00 C ATOM 63 CD GLU A 5 5.629 3.303 4.597 1.00 0.00 C ATOM 64 OE1 GLU A 5 5.649 2.193 4.090 1.00 0.00 O ATOM 65 OE2 GLU A 5 6.341 3.640 5.529 1.00 0.00 O ATOM 0 H GLU A 5 1.419 3.412 1.995 1.00 0.00 H new ATOM 0 HA GLU A 5 3.950 4.659 1.606 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.523 4.069 3.768 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.435 2.572 3.738 1.00 0.00 H new ATOM 0 HG2 GLU A 5 5.148 4.944 3.274 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.322 5.010 4.819 1.00 0.00 H new ATOM 72 N THR A 6 3.881 1.383 1.261 1.00 0.00 N ATOM 73 CA THR A 6 4.684 0.239 0.748 1.00 0.00 C ATOM 74 C THR A 6 4.218 -0.101 -0.669 1.00 0.00 C ATOM 75 O THR A 6 4.941 -0.687 -1.449 1.00 0.00 O ATOM 76 CB THR A 6 4.486 -0.974 1.661 1.00 0.00 C ATOM 77 OG1 THR A 6 3.204 -1.540 1.423 1.00 0.00 O ATOM 78 CG2 THR A 6 4.589 -0.535 3.123 1.00 0.00 C ATOM 0 H THR A 6 2.917 1.159 1.508 1.00 0.00 H new ATOM 0 HA THR A 6 5.741 0.506 0.732 1.00 0.00 H new ATOM 0 HB THR A 6 5.256 -1.717 1.452 1.00 0.00 H new ATOM 0 HG1 THR A 6 3.270 -2.211 0.712 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.448 -1.399 3.773 1.00 0.00 H new ATOM 0 HG22 THR A 6 5.572 -0.101 3.304 1.00 0.00 H new ATOM 0 HG23 THR A 6 3.820 0.208 3.335 1.00 0.00 H new ATOM 86 N GLY A 7 3.014 0.272 -1.008 1.00 0.00 N ATOM 87 CA GLY A 7 2.498 -0.018 -2.375 1.00 0.00 C ATOM 88 C GLY A 7 1.780 -1.368 -2.385 1.00 0.00 C ATOM 89 O GLY A 7 1.815 -2.091 -3.362 1.00 0.00 O ATOM 0 H GLY A 7 2.365 0.766 -0.396 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.814 0.770 -2.690 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.321 -0.029 -3.089 1.00 0.00 H new ATOM 93 N THR A 8 1.127 -1.719 -1.310 1.00 0.00 N ATOM 94 CA THR A 8 0.411 -3.025 -1.274 1.00 0.00 C ATOM 95 C THR A 8 -0.641 -3.013 -0.162 1.00 0.00 C ATOM 96 O THR A 8 -0.633 -2.164 0.707 1.00 0.00 O ATOM 97 CB THR A 8 1.418 -4.147 -1.011 1.00 0.00 C ATOM 98 OG1 THR A 8 2.633 -3.587 -0.532 1.00 0.00 O ATOM 99 CG2 THR A 8 1.682 -4.912 -2.308 1.00 0.00 C ATOM 0 H THR A 8 1.059 -1.160 -0.459 1.00 0.00 H new ATOM 0 HA THR A 8 -0.083 -3.191 -2.231 1.00 0.00 H new ATOM 0 HB THR A 8 1.014 -4.832 -0.265 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.279 -4.304 -0.361 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.399 -5.711 -2.120 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.749 -5.341 -2.674 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.086 -4.231 -3.057 1.00 0.00 H new ATOM 107 N TRP A 9 -1.545 -3.955 -0.184 1.00 0.00 N ATOM 108 CA TRP A 9 -2.598 -4.011 0.868 1.00 0.00 C ATOM 109 C TRP A 9 -1.960 -4.395 2.205 1.00 0.00 C ATOM 110 O TRP A 9 -1.576 -5.528 2.417 1.00 0.00 O ATOM 111 CB TRP A 9 -3.640 -5.067 0.487 1.00 0.00 C ATOM 112 CG TRP A 9 -3.848 -5.068 -0.996 1.00 0.00 C ATOM 113 CD1 TRP A 9 -3.216 -5.882 -1.873 1.00 0.00 C ATOM 114 CD2 TRP A 9 -4.743 -4.236 -1.786 1.00 0.00 C ATOM 115 NE1 TRP A 9 -3.664 -5.596 -3.150 1.00 0.00 N ATOM 116 CE2 TRP A 9 -4.608 -4.591 -3.148 1.00 0.00 C ATOM 117 CE3 TRP A 9 -5.648 -3.218 -1.454 1.00 0.00 C ATOM 118 CZ2 TRP A 9 -5.349 -3.958 -4.146 1.00 0.00 C ATOM 119 CZ3 TRP A 9 -6.398 -2.577 -2.455 1.00 0.00 C ATOM 120 CH2 TRP A 9 -6.248 -2.947 -3.799 1.00 0.00 C ATOM 0 H TRP A 9 -1.599 -4.691 -0.889 1.00 0.00 H new ATOM 0 HA TRP A 9 -3.077 -3.036 0.956 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -3.309 -6.052 0.817 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -4.582 -4.860 0.995 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.482 -6.632 -1.618 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -3.336 -6.071 -3.991 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -5.770 -2.924 -0.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.228 -4.248 -5.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -7.094 -1.795 -2.187 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -6.826 -2.451 -4.564 1.00 0.00 H new ATOM 131 N GLY A 10 -1.844 -3.461 3.109 1.00 0.00 N ATOM 132 CA GLY A 10 -1.229 -3.774 4.431 1.00 0.00 C ATOM 133 C GLY A 10 -1.877 -5.031 5.014 1.00 0.00 C ATOM 134 O GLY A 10 -1.289 -6.092 4.882 1.00 0.00 O ATOM 135 OXT GLY A 10 -2.949 -4.912 5.584 1.00 0.00 O ATOM 0 H GLY A 10 -2.148 -2.495 2.990 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.156 -3.925 4.317 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.362 -2.934 5.113 1.00 0.00 H new TER 139 GLY A 10