USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 98:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.518 2.806 -3.862 1.00 0.00 N ATOM 2 CA GLY A 1 -7.697 3.821 -3.158 1.00 0.00 C ATOM 3 C GLY A 1 -6.260 3.410 -3.128 1.00 0.00 C ATOM 4 O GLY A 1 -5.726 2.896 -4.114 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.513 3.110 -3.872 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.178 2.702 -4.839 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.440 1.894 -3.369 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.794 4.785 -3.658 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.065 3.951 -2.140 1.00 0.00 H new ATOM 10 N CYS A 2 -5.594 3.614 -1.963 1.00 0.00 N ATOM 11 CA CYS A 2 -4.169 3.430 -1.740 1.00 0.00 C ATOM 12 C CYS A 2 -3.742 2.056 -2.151 1.00 0.00 C ATOM 13 O CYS A 2 -2.780 1.870 -2.890 1.00 0.00 O ATOM 14 CB CYS A 2 -3.809 3.619 -0.239 1.00 0.00 C ATOM 15 SG CYS A 2 -2.055 3.990 0.096 1.00 0.00 S ATOM 0 H CYS A 2 -6.077 3.927 -1.121 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.652 4.179 -2.340 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.419 4.427 0.166 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.082 2.712 0.301 1.00 0.00 H new ATOM 20 N CYS A 3 -4.536 1.064 -1.716 1.00 0.00 N ATOM 21 CA CYS A 3 -4.321 -0.359 -1.870 1.00 0.00 C ATOM 22 C CYS A 3 -4.316 -0.830 -3.306 1.00 0.00 C ATOM 23 O CYS A 3 -4.052 -1.998 -3.578 1.00 0.00 O ATOM 24 CB CYS A 3 -5.409 -1.165 -1.119 1.00 0.00 C ATOM 25 SG CYS A 3 -5.761 -0.475 0.529 1.00 0.00 S ATOM 0 H CYS A 3 -5.401 1.264 -1.214 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.330 -0.535 -1.451 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.325 -1.175 -1.710 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.085 -2.201 -1.016 1.00 0.00 H new ATOM 30 N SER A 4 -4.585 0.074 -4.271 1.00 0.00 N ATOM 31 CA SER A 4 -4.478 -0.208 -5.682 1.00 0.00 C ATOM 32 C SER A 4 -3.026 -0.209 -6.073 1.00 0.00 C ATOM 33 O SER A 4 -2.635 -0.814 -7.070 1.00 0.00 O ATOM 34 CB SER A 4 -5.184 0.860 -6.549 1.00 0.00 C ATOM 35 OG SER A 4 -6.431 1.219 -5.967 1.00 0.00 O ATOM 0 H SER A 4 -4.885 1.028 -4.069 1.00 0.00 H new ATOM 0 HA SER A 4 -4.952 -1.174 -5.853 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.550 1.742 -6.641 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.342 0.475 -7.556 1.00 0.00 H new ATOM 0 HG SER A 4 -6.326 2.048 -5.455 1.00 0.00 H new ATOM 41 N ASP A 5 -2.187 0.498 -5.285 1.00 0.00 N ATOM 42 CA ASP A 5 -0.778 0.599 -5.544 1.00 0.00 C ATOM 43 C ASP A 5 -0.125 -0.501 -4.737 1.00 0.00 C ATOM 44 O ASP A 5 -0.403 -0.595 -3.536 1.00 0.00 O ATOM 45 CB ASP A 5 -0.221 1.986 -5.141 1.00 0.00 C ATOM 46 CG ASP A 5 1.256 2.162 -5.504 1.00 0.00 C ATOM 47 OD1 ASP A 5 1.627 1.869 -6.671 1.00 0.00 O ATOM 48 OD2 ASP A 5 2.033 2.592 -4.608 1.00 0.00 O ATOM 0 H ASP A 5 -2.492 1.007 -4.455 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.571 0.491 -6.609 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -0.806 2.764 -5.632 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -0.345 2.124 -4.067 1.00 0.00 H new ATOM 53 N PRO A 6 0.750 -1.350 -5.290 1.00 0.00 N ATOM 54 CA PRO A 6 1.235 -2.533 -4.595 1.00 0.00 C ATOM 55 C PRO A 6 2.090 -2.182 -3.410 1.00 0.00 C ATOM 56 O PRO A 6 2.198 -2.987 -2.487 1.00 0.00 O ATOM 57 CB PRO A 6 2.068 -3.281 -5.643 1.00 0.00 C ATOM 58 CG PRO A 6 1.384 -2.929 -6.967 1.00 0.00 C ATOM 59 CD PRO A 6 0.908 -1.491 -6.742 1.00 0.00 C ATOM 0 HA PRO A 6 0.409 -3.125 -4.200 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.109 -2.959 -5.632 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.065 -4.356 -5.464 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.074 -2.998 -7.808 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.552 -3.600 -7.182 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.632 -0.774 -7.129 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.033 -1.304 -7.259 1.00 0.00 H new ATOM 67 N ARG A 7 2.684 -0.971 -3.428 1.00 0.00 N ATOM 68 CA ARG A 7 3.561 -0.475 -2.399 1.00 0.00 C ATOM 69 C ARG A 7 2.774 0.014 -1.222 1.00 0.00 C ATOM 70 O ARG A 7 3.351 0.301 -0.176 1.00 0.00 O ATOM 71 CB ARG A 7 4.410 0.721 -2.880 1.00 0.00 C ATOM 72 CG ARG A 7 5.367 0.399 -4.043 1.00 0.00 C ATOM 73 CD ARG A 7 6.352 -0.756 -3.778 1.00 0.00 C ATOM 74 NE ARG A 7 6.917 -0.614 -2.391 1.00 0.00 N ATOM 75 CZ ARG A 7 8.179 -1.004 -2.028 1.00 0.00 C ATOM 76 NH1 ARG A 7 9.068 -1.486 -2.943 1.00 0.00 N ATOM 77 NH2 ARG A 7 8.553 -0.902 -0.718 1.00 0.00 N ATOM 0 H ARG A 7 2.549 -0.307 -4.191 1.00 0.00 H new ATOM 0 HA ARG A 7 4.207 -1.312 -2.133 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.741 1.524 -3.189 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.993 1.097 -2.040 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.774 0.155 -4.924 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.939 1.296 -4.282 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.843 -1.715 -3.880 1.00 0.00 H new ATOM 0 HD3 ARG A 7 7.155 -0.741 -4.514 1.00 0.00 H new ATOM 0 HE ARG A 7 6.321 -0.200 -1.674 1.00 0.00 H new ATOM 0 HH11 ARG A 7 8.799 -1.563 -3.924 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.002 -1.770 -2.646 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.896 -0.540 -0.027 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.489 -1.188 -0.431 1.00 0.00 H new ATOM 91 N CYS A 8 1.441 0.103 -1.365 1.00 0.00 N ATOM 92 CA CYS A 8 0.554 0.418 -0.274 1.00 0.00 C ATOM 93 C CYS A 8 -0.200 -0.835 0.068 1.00 0.00 C ATOM 94 O CYS A 8 -0.462 -1.099 1.237 1.00 0.00 O ATOM 95 CB CYS A 8 -0.438 1.540 -0.640 1.00 0.00 C ATOM 96 SG CYS A 8 -1.282 2.255 0.807 1.00 0.00 S ATOM 0 H CYS A 8 0.963 -0.046 -2.254 1.00 0.00 H new ATOM 0 HA CYS A 8 1.139 0.777 0.573 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.096 2.330 -1.168 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.185 1.145 -1.329 1.00 0.00 H new ATOM 101 N ALA A 9 -0.550 -1.660 -0.950 1.00 0.00 N ATOM 102 CA ALA A 9 -1.308 -2.893 -0.825 1.00 0.00 C ATOM 103 C ALA A 9 -0.829 -3.824 0.263 1.00 0.00 C ATOM 104 O ALA A 9 -1.637 -4.388 0.995 1.00 0.00 O ATOM 105 CB ALA A 9 -1.339 -3.709 -2.128 1.00 0.00 C ATOM 0 H ALA A 9 -0.292 -1.459 -1.916 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.303 -2.530 -0.566 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.919 -4.619 -1.974 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.798 -3.115 -2.918 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.321 -3.972 -2.417 1.00 0.00 H new ATOM 111 N TRP A 10 0.501 -3.994 0.423 1.00 0.00 N ATOM 112 CA TRP A 10 1.075 -4.842 1.456 1.00 0.00 C ATOM 113 C TRP A 10 0.865 -4.284 2.850 1.00 0.00 C ATOM 114 O TRP A 10 0.896 -5.030 3.825 1.00 0.00 O ATOM 115 CB TRP A 10 2.594 -5.147 1.268 1.00 0.00 C ATOM 116 CG TRP A 10 3.548 -3.960 1.328 1.00 0.00 C ATOM 117 CD1 TRP A 10 3.472 -2.786 0.641 1.00 0.00 C ATOM 118 CD2 TRP A 10 4.724 -3.865 2.158 1.00 0.00 C ATOM 119 NE1 TRP A 10 4.500 -1.957 0.993 1.00 0.00 N ATOM 120 CE2 TRP A 10 5.294 -2.594 1.914 1.00 0.00 C ATOM 121 CE3 TRP A 10 5.304 -4.751 3.060 1.00 0.00 C ATOM 122 CZ2 TRP A 10 6.453 -2.191 2.567 1.00 0.00 C ATOM 123 CZ3 TRP A 10 6.479 -4.349 3.711 1.00 0.00 C ATOM 124 CH2 TRP A 10 7.048 -3.089 3.467 1.00 0.00 C ATOM 0 H TRP A 10 1.197 -3.540 -0.169 1.00 0.00 H new ATOM 0 HA TRP A 10 0.529 -5.779 1.346 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.894 -5.862 2.034 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.725 -5.639 0.304 1.00 0.00 H new ATOM 0 HD1 TRP A 10 2.706 -2.544 -0.081 1.00 0.00 H new ATOM 0 HE1 TRP A 10 4.653 -1.016 0.630 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.863 -5.718 3.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 6.883 -1.217 2.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.954 -5.020 4.412 1.00 0.00 H new ATOM 0 HH2 TRP A 10 7.956 -2.807 3.979 1.00 0.00 H new ATOM 135 N ARG A 11 0.641 -2.956 2.980 1.00 0.00 N ATOM 136 CA ARG A 11 0.412 -2.310 4.249 1.00 0.00 C ATOM 137 C ARG A 11 -1.066 -2.318 4.513 1.00 0.00 C ATOM 138 O ARG A 11 -1.496 -2.381 5.661 1.00 0.00 O ATOM 139 CB ARG A 11 0.911 -0.847 4.293 1.00 0.00 C ATOM 140 CG ARG A 11 2.415 -0.722 3.986 1.00 0.00 C ATOM 141 CD ARG A 11 3.027 0.620 4.420 1.00 0.00 C ATOM 142 NE ARG A 11 2.336 1.747 3.699 1.00 0.00 N ATOM 143 CZ ARG A 11 2.867 2.396 2.617 1.00 0.00 C ATOM 144 NH1 ARG A 11 4.095 2.063 2.126 1.00 0.00 N ATOM 145 NH2 ARG A 11 2.152 3.394 2.019 1.00 0.00 N ATOM 0 H ARG A 11 0.618 -2.316 2.186 1.00 0.00 H new ATOM 0 HA ARG A 11 0.974 -2.861 5.004 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.347 -0.253 3.573 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.710 -0.428 5.279 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.947 -1.532 4.485 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.570 -0.852 2.915 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.924 0.747 5.498 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.094 0.633 4.198 1.00 0.00 H new ATOM 0 HE ARG A 11 1.420 2.044 4.036 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.635 1.318 2.566 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.473 2.559 1.319 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.232 3.649 2.379 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.538 3.885 1.212 1.00 0.00 H new ATOM 159 N CYS A 12 -1.884 -2.274 3.437 1.00 0.00 N ATOM 160 CA CYS A 12 -3.310 -2.499 3.539 1.00 0.00 C ATOM 161 C CYS A 12 -3.583 -3.946 4.001 1.00 0.00 C ATOM 162 O CYS A 12 -4.393 -4.174 4.905 1.00 0.00 O ATOM 163 CB CYS A 12 -4.098 -2.314 2.217 1.00 0.00 C ATOM 164 SG CYS A 12 -4.004 -0.633 1.541 1.00 0.00 S ATOM 0 H CYS A 12 -1.560 -2.082 2.489 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.651 -1.745 4.249 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.716 -3.016 1.476 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.144 -2.569 2.389 1.00 0.00 H new HETATM 169 N NH2 A 13 -2.913 -4.933 3.342 1.00 0.00 N TER 172 NH2 A 13