USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 hydrogens (2 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+ -119:sc= 0.105 (180deg=-1.49) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.975 -5.979 1.555 1.00 0.00 N ATOM 2 CA GLY A 1 -2.551 -5.652 1.856 1.00 0.00 C ATOM 3 C GLY A 1 -2.423 -4.237 2.431 1.00 0.00 C ATOM 4 O GLY A 1 -3.405 -3.538 2.599 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.271 -6.798 2.123 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.575 -5.162 1.787 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.073 -6.205 0.545 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.150 -6.375 2.567 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.955 -5.735 0.947 1.00 0.00 H new ATOM 10 N CYS A 2 -1.202 -3.857 2.717 1.00 0.00 N ATOM 11 CA CYS A 2 -0.945 -2.499 3.282 1.00 0.00 C ATOM 12 C CYS A 2 -1.136 -1.483 2.156 1.00 0.00 C ATOM 13 O CYS A 2 -1.999 -0.633 2.260 1.00 0.00 O ATOM 14 CB CYS A 2 0.490 -2.482 3.848 1.00 0.00 C ATOM 15 SG CYS A 2 0.956 -1.047 4.849 1.00 0.00 S ATOM 0 H CYS A 2 -0.370 -4.432 2.582 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.630 -2.246 4.091 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.627 -3.378 4.454 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.186 -2.553 3.012 1.00 0.00 H new ATOM 20 N CYS A 3 -0.342 -1.599 1.120 1.00 0.00 N ATOM 21 CA CYS A 3 -0.464 -0.648 -0.035 1.00 0.00 C ATOM 22 C CYS A 3 -1.797 -0.830 -0.766 1.00 0.00 C ATOM 23 O CYS A 3 -2.164 0.016 -1.560 1.00 0.00 O ATOM 24 CB CYS A 3 0.697 -0.868 -1.025 1.00 0.00 C ATOM 25 SG CYS A 3 0.472 -0.289 -2.725 1.00 0.00 S ATOM 0 H CYS A 3 0.384 -2.308 1.022 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.423 0.366 0.362 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.582 -0.379 -0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.911 -1.936 -1.060 1.00 0.00 H new ATOM 30 N SER A 4 -2.486 -1.915 -0.485 1.00 0.00 N ATOM 31 CA SER A 4 -3.813 -2.175 -1.144 1.00 0.00 C ATOM 32 C SER A 4 -4.697 -0.945 -0.841 1.00 0.00 C ATOM 33 O SER A 4 -5.605 -0.606 -1.574 1.00 0.00 O ATOM 34 CB SER A 4 -4.431 -3.445 -0.544 1.00 0.00 C ATOM 35 OG SER A 4 -5.642 -3.623 -1.264 1.00 0.00 O ATOM 0 H SER A 4 -2.186 -2.634 0.174 1.00 0.00 H new ATOM 0 HA SER A 4 -3.716 -2.323 -2.219 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.769 -4.303 -0.662 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.617 -3.330 0.524 1.00 0.00 H new ATOM 0 HG SER A 4 -6.102 -4.424 -0.938 1.00 0.00 H new ATOM 41 N ASP A 5 -4.353 -0.340 0.267 1.00 0.00 N ATOM 42 CA ASP A 5 -5.021 0.877 0.799 1.00 0.00 C ATOM 43 C ASP A 5 -3.882 1.921 0.775 1.00 0.00 C ATOM 44 O ASP A 5 -2.753 1.570 1.063 1.00 0.00 O ATOM 45 CB ASP A 5 -5.479 0.616 2.232 1.00 0.00 C ATOM 46 CG ASP A 5 -6.359 -0.644 2.276 1.00 0.00 C ATOM 47 OD1 ASP A 5 -5.770 -1.708 2.397 1.00 0.00 O ATOM 48 OD2 ASP A 5 -7.563 -0.474 2.189 1.00 0.00 O ATOM 0 H ASP A 5 -3.587 -0.667 0.856 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.902 1.189 0.238 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.614 0.489 2.883 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.037 1.474 2.607 1.00 0.00 H new ATOM 53 N PRO A 6 -4.157 3.162 0.447 1.00 0.00 N ATOM 54 CA PRO A 6 -3.075 4.175 0.266 1.00 0.00 C ATOM 55 C PRO A 6 -2.353 4.523 1.575 1.00 0.00 C ATOM 56 O PRO A 6 -1.439 5.326 1.570 1.00 0.00 O ATOM 57 CB PRO A 6 -3.764 5.388 -0.365 1.00 0.00 C ATOM 58 CG PRO A 6 -5.282 5.186 -0.180 1.00 0.00 C ATOM 59 CD PRO A 6 -5.522 3.716 0.214 1.00 0.00 C ATOM 0 HA PRO A 6 -2.278 3.790 -0.370 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.436 6.311 0.113 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.511 5.469 -1.422 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.664 5.855 0.591 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.813 5.425 -1.101 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.139 3.641 1.110 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.041 3.173 -0.576 1.00 0.00 H new ATOM 67 N ARG A 7 -2.783 3.911 2.652 1.00 0.00 N ATOM 68 CA ARG A 7 -2.156 4.159 3.990 1.00 0.00 C ATOM 69 C ARG A 7 -0.646 3.867 3.884 1.00 0.00 C ATOM 70 O ARG A 7 0.167 4.473 4.555 1.00 0.00 O ATOM 71 CB ARG A 7 -2.828 3.223 5.028 1.00 0.00 C ATOM 72 CG ARG A 7 -2.590 1.730 4.655 1.00 0.00 C ATOM 73 CD ARG A 7 -3.356 0.795 5.607 1.00 0.00 C ATOM 74 NE ARG A 7 -4.827 1.028 5.429 1.00 0.00 N ATOM 75 CZ ARG A 7 -5.693 0.049 5.316 1.00 0.00 C ATOM 76 NH1 ARG A 7 -5.321 -1.204 5.355 1.00 0.00 N ATOM 77 NH2 ARG A 7 -6.947 0.369 5.161 1.00 0.00 N ATOM 0 H ARG A 7 -3.552 3.241 2.661 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.294 5.193 4.306 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.426 3.424 6.021 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.898 3.427 5.070 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.911 1.552 3.629 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.524 1.506 4.699 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.110 -0.245 5.394 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.065 0.987 6.640 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.169 1.988 5.394 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.336 -1.440 5.476 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.016 -1.945 5.265 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.223 1.351 5.131 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.652 -0.362 5.069 1.00 0.00 H new ATOM 91 N CYS A 8 -0.352 2.928 3.019 1.00 0.00 N ATOM 92 CA CYS A 8 1.043 2.478 2.745 1.00 0.00 C ATOM 93 C CYS A 8 1.530 3.106 1.427 1.00 0.00 C ATOM 94 O CYS A 8 2.481 3.863 1.397 1.00 0.00 O ATOM 95 CB CYS A 8 1.009 0.969 2.644 1.00 0.00 C ATOM 96 SG CYS A 8 2.174 -0.003 3.626 1.00 0.00 S ATOM 0 H CYS A 8 -1.056 2.436 2.469 1.00 0.00 H new ATOM 0 HA CYS A 8 1.728 2.785 3.535 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.003 0.644 2.911 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.162 0.706 1.597 1.00 0.00 H new ATOM 101 N ALA A 9 0.828 2.742 0.381 1.00 0.00 N ATOM 102 CA ALA A 9 1.105 3.215 -1.009 1.00 0.00 C ATOM 103 C ALA A 9 2.552 2.988 -1.506 1.00 0.00 C ATOM 104 O ALA A 9 3.092 3.816 -2.216 1.00 0.00 O ATOM 105 CB ALA A 9 0.746 4.719 -1.077 1.00 0.00 C ATOM 0 H ALA A 9 0.035 2.104 0.441 1.00 0.00 H new ATOM 0 HA ALA A 9 0.491 2.613 -1.678 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.938 5.094 -2.082 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.308 4.853 -0.835 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.355 5.271 -0.361 1.00 0.00 H new ATOM 111 N TRP A 10 3.149 1.881 -1.129 1.00 0.00 N ATOM 112 CA TRP A 10 4.557 1.594 -1.580 1.00 0.00 C ATOM 113 C TRP A 10 4.556 0.832 -2.913 1.00 0.00 C ATOM 114 O TRP A 10 5.315 -0.095 -3.111 1.00 0.00 O ATOM 115 CB TRP A 10 5.314 0.760 -0.491 1.00 0.00 C ATOM 116 CG TRP A 10 4.480 -0.433 -0.031 1.00 0.00 C ATOM 117 CD1 TRP A 10 3.494 -0.295 0.883 1.00 0.00 C ATOM 118 CD2 TRP A 10 4.548 -1.743 -0.416 1.00 0.00 C ATOM 119 NE1 TRP A 10 3.001 -1.500 1.025 1.00 0.00 N ATOM 120 CE2 TRP A 10 3.562 -2.438 0.292 1.00 0.00 C ATOM 121 CE3 TRP A 10 5.363 -2.440 -1.310 1.00 0.00 C ATOM 122 CZ2 TRP A 10 3.391 -3.806 0.106 1.00 0.00 C ATOM 123 CZ3 TRP A 10 5.192 -3.809 -1.494 1.00 0.00 C ATOM 124 CH2 TRP A 10 4.206 -4.492 -0.787 1.00 0.00 C ATOM 0 H TRP A 10 2.730 1.167 -0.534 1.00 0.00 H new ATOM 0 HA TRP A 10 5.070 2.545 -1.723 1.00 0.00 H new ATOM 0 HB2 TRP A 10 6.264 0.409 -0.893 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.545 1.397 0.363 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.182 0.609 1.385 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.231 -1.699 1.663 1.00 0.00 H new ATOM 0 HE3 TRP A 10 6.129 -1.915 -1.861 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.626 -4.335 0.655 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.826 -4.343 -2.187 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.074 -5.554 -0.932 1.00 0.00 H new ATOM 135 N ARG A 11 3.684 1.270 -3.791 1.00 0.00 N ATOM 136 CA ARG A 11 3.506 0.677 -5.161 1.00 0.00 C ATOM 137 C ARG A 11 3.056 -0.800 -5.095 1.00 0.00 C ATOM 138 O ARG A 11 2.937 -1.449 -6.117 1.00 0.00 O ATOM 139 CB ARG A 11 4.870 0.832 -5.953 1.00 0.00 C ATOM 140 CG ARG A 11 5.714 -0.474 -6.035 1.00 0.00 C ATOM 141 CD ARG A 11 7.146 -0.148 -6.491 1.00 0.00 C ATOM 142 NE ARG A 11 7.941 -1.418 -6.490 1.00 0.00 N ATOM 143 CZ ARG A 11 8.326 -1.994 -5.377 1.00 0.00 C ATOM 144 NH1 ARG A 11 8.028 -1.474 -4.215 1.00 0.00 N ATOM 145 NH2 ARG A 11 9.015 -3.098 -5.466 1.00 0.00 N ATOM 0 H ARG A 11 3.057 2.053 -3.605 1.00 0.00 H new ATOM 0 HA ARG A 11 2.713 1.211 -5.685 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.653 1.175 -6.965 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.468 1.608 -5.475 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.736 -0.964 -5.062 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.252 -1.172 -6.733 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.136 0.293 -7.488 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.600 0.584 -5.823 1.00 0.00 H new ATOM 0 HE ARG A 11 8.190 -1.847 -7.381 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.489 -0.609 -4.166 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.334 -1.933 -3.357 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.238 -3.487 -6.382 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.330 -3.572 -4.620 1.00 0.00 H new ATOM 159 N CYS A 12 2.820 -1.279 -3.895 1.00 0.00 N ATOM 160 CA CYS A 12 2.378 -2.695 -3.666 1.00 0.00 C ATOM 161 C CYS A 12 3.373 -3.702 -4.275 1.00 0.00 C ATOM 162 O CYS A 12 3.037 -4.823 -4.604 1.00 0.00 O ATOM 163 CB CYS A 12 0.965 -2.877 -4.285 1.00 0.00 C ATOM 164 SG CYS A 12 -0.395 -1.876 -3.627 1.00 0.00 S ATOM 0 H CYS A 12 2.918 -0.731 -3.040 1.00 0.00 H new ATOM 0 HA CYS A 12 2.343 -2.891 -2.594 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.041 -2.674 -5.353 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.688 -3.926 -4.179 1.00 0.00 H new HETATM 169 N NH2 A 13 4.614 -3.337 -4.441 1.00 0.00 N TER 172 NH2 A 13