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 Set 1.1: A 1 GLY N :NH3+ -151:sc= 0.0359 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 103:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.344 4.508 -4.138 1.00 0.00 N ATOM 2 CA GLY A 1 -6.642 4.636 -2.838 1.00 0.00 C ATOM 3 C GLY A 1 -5.443 3.743 -2.770 1.00 0.00 C ATOM 4 O GLY A 1 -5.060 3.112 -3.758 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.817 5.405 -4.367 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.656 4.280 -4.883 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.052 3.749 -4.077 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.334 5.671 -2.690 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.328 4.388 -2.028 1.00 0.00 H new ATOM 10 N CYS A 2 -4.839 3.660 -1.554 1.00 0.00 N ATOM 11 CA CYS A 2 -3.625 2.944 -1.184 1.00 0.00 C ATOM 12 C CYS A 2 -3.583 1.575 -1.781 1.00 0.00 C ATOM 13 O CYS A 2 -2.664 1.219 -2.515 1.00 0.00 O ATOM 14 CB CYS A 2 -3.556 2.776 0.365 1.00 0.00 C ATOM 15 SG CYS A 2 -2.109 1.901 1.067 1.00 0.00 S ATOM 0 H CYS A 2 -5.239 4.141 -0.748 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.786 3.531 -1.558 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.595 3.770 0.811 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.454 2.247 0.685 1.00 0.00 H new ATOM 20 N CYS A 3 -4.642 0.804 -1.485 1.00 0.00 N ATOM 21 CA CYS A 3 -4.744 -0.621 -1.715 1.00 0.00 C ATOM 22 C CYS A 3 -4.748 -1.006 -3.172 1.00 0.00 C ATOM 23 O CYS A 3 -4.752 -2.186 -3.510 1.00 0.00 O ATOM 24 CB CYS A 3 -5.998 -1.227 -1.043 1.00 0.00 C ATOM 25 SG CYS A 3 -6.237 -0.646 0.671 1.00 0.00 S ATOM 0 H CYS A 3 -5.484 1.190 -1.058 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.841 -1.031 -1.262 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.879 -0.973 -1.633 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.915 -2.314 -1.045 1.00 0.00 H new ATOM 30 N SER A 4 -4.727 -0.007 -4.073 1.00 0.00 N ATOM 31 CA SER A 4 -4.609 -0.195 -5.494 1.00 0.00 C ATOM 32 C SER A 4 -3.165 -0.450 -5.848 1.00 0.00 C ATOM 33 O SER A 4 -2.857 -1.251 -6.728 1.00 0.00 O ATOM 34 CB SER A 4 -5.048 1.064 -6.284 1.00 0.00 C ATOM 35 OG SER A 4 -6.165 1.691 -5.658 1.00 0.00 O ATOM 0 H SER A 4 -4.795 0.975 -3.804 1.00 0.00 H new ATOM 0 HA SER A 4 -5.251 -1.035 -5.758 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.218 1.768 -6.346 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.307 0.786 -7.306 1.00 0.00 H new ATOM 0 HG SER A 4 -5.862 2.483 -5.166 1.00 0.00 H new ATOM 41 N ASP A 5 -2.231 0.267 -5.184 1.00 0.00 N ATOM 42 CA ASP A 5 -0.862 0.343 -5.632 1.00 0.00 C ATOM 43 C ASP A 5 -0.068 -0.646 -4.813 1.00 0.00 C ATOM 44 O ASP A 5 -0.161 -0.570 -3.589 1.00 0.00 O ATOM 45 CB ASP A 5 -0.269 1.766 -5.452 1.00 0.00 C ATOM 46 CG ASP A 5 1.171 1.867 -5.967 1.00 0.00 C ATOM 47 OD1 ASP A 5 1.381 1.671 -7.194 1.00 0.00 O ATOM 48 OD2 ASP A 5 2.078 2.129 -5.134 1.00 0.00 O ATOM 0 H ASP A 5 -2.423 0.797 -4.334 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.817 0.113 -6.697 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -0.893 2.486 -5.981 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -0.295 2.037 -4.396 1.00 0.00 H new ATOM 53 N PRO A 6 0.745 -1.549 -5.371 1.00 0.00 N ATOM 54 CA PRO A 6 1.327 -2.652 -4.617 1.00 0.00 C ATOM 55 C PRO A 6 2.289 -2.215 -3.549 1.00 0.00 C ATOM 56 O PRO A 6 2.526 -2.980 -2.620 1.00 0.00 O ATOM 57 CB PRO A 6 2.087 -3.467 -5.672 1.00 0.00 C ATOM 58 CG PRO A 6 1.258 -3.275 -6.942 1.00 0.00 C ATOM 59 CD PRO A 6 0.748 -1.836 -6.809 1.00 0.00 C ATOM 0 HA PRO A 6 0.545 -3.201 -4.092 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.107 -3.104 -5.800 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.155 -4.519 -5.393 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.860 -3.408 -7.841 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.437 -3.990 -7.000 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.393 -1.141 -7.346 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.252 -1.734 -7.231 1.00 0.00 H new ATOM 67 N ARG A 7 2.855 -0.998 -3.675 1.00 0.00 N ATOM 68 CA ARG A 7 3.868 -0.483 -2.789 1.00 0.00 C ATOM 69 C ARG A 7 3.223 0.189 -1.610 1.00 0.00 C ATOM 70 O ARG A 7 3.914 0.633 -0.693 1.00 0.00 O ATOM 71 CB ARG A 7 4.765 0.543 -3.508 1.00 0.00 C ATOM 72 CG ARG A 7 5.564 -0.081 -4.666 1.00 0.00 C ATOM 73 CD ARG A 7 6.196 0.964 -5.596 1.00 0.00 C ATOM 74 NE ARG A 7 5.101 1.613 -6.397 1.00 0.00 N ATOM 75 CZ ARG A 7 5.222 2.844 -6.979 1.00 0.00 C ATOM 76 NH1 ARG A 7 6.345 3.599 -6.806 1.00 0.00 N ATOM 77 NH2 ARG A 7 4.201 3.324 -7.748 1.00 0.00 N ATOM 0 H ARG A 7 2.601 -0.347 -4.418 1.00 0.00 H new ATOM 0 HA ARG A 7 4.479 -1.323 -2.459 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.147 1.354 -3.893 1.00 0.00 H new ATOM 0 HB3 ARG A 7 5.457 0.983 -2.789 1.00 0.00 H new ATOM 0 HG2 ARG A 7 6.350 -0.716 -4.256 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.905 -0.725 -5.248 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.735 1.712 -5.015 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.922 0.492 -6.259 1.00 0.00 H new ATOM 0 HE ARG A 7 4.222 1.108 -6.512 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.113 3.247 -6.234 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.417 4.515 -7.248 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.358 2.765 -7.884 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.281 4.241 -8.187 1.00 0.00 H new ATOM 91 N CYS A 8 1.877 0.259 -1.607 1.00 0.00 N ATOM 92 CA CYS A 8 1.097 0.756 -0.504 1.00 0.00 C ATOM 93 C CYS A 8 0.246 -0.397 -0.040 1.00 0.00 C ATOM 94 O CYS A 8 0.093 -0.625 1.156 1.00 0.00 O ATOM 95 CB CYS A 8 0.240 1.982 -0.921 1.00 0.00 C ATOM 96 SG CYS A 8 -0.469 2.936 0.466 1.00 0.00 S ATOM 0 H CYS A 8 1.308 -0.040 -2.399 1.00 0.00 H new ATOM 0 HA CYS A 8 1.736 1.113 0.304 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.856 2.649 -1.524 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.574 1.637 -1.559 1.00 0.00 H new ATOM 101 N ALA A 9 -0.308 -1.193 -0.986 1.00 0.00 N ATOM 102 CA ALA A 9 -1.276 -2.245 -0.761 1.00 0.00 C ATOM 103 C ALA A 9 -0.865 -3.326 0.196 1.00 0.00 C ATOM 104 O ALA A 9 -1.727 -3.990 0.758 1.00 0.00 O ATOM 105 CB ALA A 9 -1.694 -2.954 -2.065 1.00 0.00 C ATOM 0 H ALA A 9 -0.066 -1.097 -1.972 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.100 -1.689 -0.315 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.421 -3.734 -1.838 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.140 -2.229 -2.746 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.817 -3.401 -2.533 1.00 0.00 H new ATOM 111 N TRP A 10 0.444 -3.516 0.454 1.00 0.00 N ATOM 112 CA TRP A 10 0.930 -4.453 1.450 1.00 0.00 C ATOM 113 C TRP A 10 0.570 -4.006 2.849 1.00 0.00 C ATOM 114 O TRP A 10 0.515 -4.817 3.770 1.00 0.00 O ATOM 115 CB TRP A 10 2.467 -4.667 1.393 1.00 0.00 C ATOM 116 CG TRP A 10 3.291 -3.402 1.546 1.00 0.00 C ATOM 117 CD1 TRP A 10 3.457 -2.399 0.640 1.00 0.00 C ATOM 118 CD2 TRP A 10 3.979 -2.987 2.738 1.00 0.00 C ATOM 119 NE1 TRP A 10 4.198 -1.381 1.175 1.00 0.00 N ATOM 120 CE2 TRP A 10 4.547 -1.723 2.461 1.00 0.00 C ATOM 121 CE3 TRP A 10 4.132 -3.591 3.980 1.00 0.00 C ATOM 122 CZ2 TRP A 10 5.293 -1.052 3.420 1.00 0.00 C ATOM 123 CZ3 TRP A 10 4.886 -2.913 4.948 1.00 0.00 C ATOM 124 CH2 TRP A 10 5.460 -1.664 4.670 1.00 0.00 C ATOM 0 H TRP A 10 1.187 -3.014 -0.033 1.00 0.00 H new ATOM 0 HA TRP A 10 0.440 -5.397 1.212 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.752 -5.367 2.179 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.720 -5.136 0.442 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.058 -2.406 -0.364 1.00 0.00 H new ATOM 0 HE1 TRP A 10 4.449 -0.514 0.700 1.00 0.00 H new ATOM 0 HE3 TRP A 10 3.685 -4.551 4.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.731 -0.088 3.210 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.027 -3.359 5.922 1.00 0.00 H new ATOM 0 HH2 TRP A 10 6.041 -1.165 5.432 1.00 0.00 H new ATOM 135 N ARG A 11 0.301 -2.693 3.035 1.00 0.00 N ATOM 136 CA ARG A 11 -0.118 -2.139 4.298 1.00 0.00 C ATOM 137 C ARG A 11 -1.594 -2.374 4.478 1.00 0.00 C ATOM 138 O ARG A 11 -2.097 -2.378 5.600 1.00 0.00 O ATOM 139 CB ARG A 11 0.120 -0.615 4.382 1.00 0.00 C ATOM 140 CG ARG A 11 1.606 -0.238 4.295 1.00 0.00 C ATOM 141 CD ARG A 11 1.825 1.278 4.387 1.00 0.00 C ATOM 142 NE ARG A 11 3.296 1.565 4.483 1.00 0.00 N ATOM 143 CZ ARG A 11 3.983 1.570 5.669 1.00 0.00 C ATOM 144 NH1 ARG A 11 3.356 1.318 6.855 1.00 0.00 N ATOM 145 NH2 ARG A 11 5.324 1.834 5.664 1.00 0.00 N ATOM 0 H ARG A 11 0.376 -2.000 2.291 1.00 0.00 H new ATOM 0 HA ARG A 11 0.472 -2.630 5.072 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.423 -0.122 3.575 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.291 -0.239 5.319 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.152 -0.732 5.099 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.018 -0.607 3.356 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.404 1.771 3.511 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.307 1.679 5.258 1.00 0.00 H new ATOM 0 HE ARG A 11 3.808 1.766 3.624 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.355 1.121 6.871 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.888 1.327 7.725 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.803 2.025 4.784 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.846 1.840 6.540 1.00 0.00 H new ATOM 159 N CYS A 12 -2.317 -2.575 3.356 1.00 0.00 N ATOM 160 CA CYS A 12 -3.706 -2.959 3.391 1.00 0.00 C ATOM 161 C CYS A 12 -3.754 -4.478 3.618 1.00 0.00 C ATOM 162 O CYS A 12 -4.437 -4.958 4.528 1.00 0.00 O ATOM 163 CB CYS A 12 -4.503 -2.671 2.093 1.00 0.00 C ATOM 164 SG CYS A 12 -4.453 -0.925 1.602 1.00 0.00 S ATOM 0 H CYS A 12 -1.938 -2.471 2.415 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.168 -2.366 4.180 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.102 -3.282 1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.541 -2.973 2.236 1.00 0.00 H new HETATM 169 N NH2 A 13 -3.023 -5.244 2.758 1.00 0.00 N TER 172 NH2 A 13