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+ -158:sc= 0.216 (180deg=-0.133) USER MOD Set 1.2: A 4 SER OG : rot -134:sc= 0.215 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.846 -6.114 1.509 1.00 0.00 N ATOM 2 CA GLY A 1 -2.430 -5.709 1.745 1.00 0.00 C ATOM 3 C GLY A 1 -2.362 -4.294 2.329 1.00 0.00 C ATOM 4 O GLY A 1 -3.367 -3.621 2.462 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.910 -7.152 1.478 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.443 -5.754 2.280 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.174 -5.720 0.604 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.954 -6.413 2.428 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.874 -5.748 0.808 1.00 0.00 H new ATOM 10 N CYS A 2 -1.162 -3.886 2.661 1.00 0.00 N ATOM 11 CA CYS A 2 -0.953 -2.526 3.242 1.00 0.00 C ATOM 12 C CYS A 2 -1.152 -1.495 2.132 1.00 0.00 C ATOM 13 O CYS A 2 -2.020 -0.652 2.247 1.00 0.00 O ATOM 14 CB CYS A 2 0.469 -2.483 3.831 1.00 0.00 C ATOM 15 SG CYS A 2 0.899 -1.051 4.850 1.00 0.00 S ATOM 0 H CYS A 2 -0.313 -4.441 2.553 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.663 -2.300 4.038 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.613 -3.381 4.432 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.178 -2.535 3.005 1.00 0.00 H new ATOM 20 N CYS A 3 -0.356 -1.592 1.095 1.00 0.00 N ATOM 21 CA CYS A 3 -0.481 -0.628 -0.051 1.00 0.00 C ATOM 22 C CYS A 3 -1.824 -0.773 -0.769 1.00 0.00 C ATOM 23 O CYS A 3 -2.203 0.114 -1.512 1.00 0.00 O ATOM 24 CB CYS A 3 0.659 -0.861 -1.056 1.00 0.00 C ATOM 25 SG CYS A 3 0.386 -0.345 -2.770 1.00 0.00 S ATOM 0 H CYS A 3 0.375 -2.295 0.990 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.420 0.380 0.358 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.544 -0.343 -0.686 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.891 -1.926 -1.059 1.00 0.00 H new ATOM 30 N SER A 4 -2.507 -1.872 -0.537 1.00 0.00 N ATOM 31 CA SER A 4 -3.843 -2.097 -1.192 1.00 0.00 C ATOM 32 C SER A 4 -4.730 -0.889 -0.837 1.00 0.00 C ATOM 33 O SER A 4 -5.646 -0.529 -1.550 1.00 0.00 O ATOM 34 CB SER A 4 -4.473 -3.386 -0.648 1.00 0.00 C ATOM 35 OG SER A 4 -3.509 -4.389 -0.933 1.00 0.00 O ATOM 0 H SER A 4 -2.198 -2.625 0.078 1.00 0.00 H new ATOM 0 HA SER A 4 -3.738 -2.196 -2.272 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.669 -3.314 0.422 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.426 -3.599 -1.133 1.00 0.00 H new ATOM 0 HG SER A 4 -3.955 -5.171 -1.320 1.00 0.00 H new ATOM 41 N ASP A 5 -4.383 -0.322 0.291 1.00 0.00 N ATOM 42 CA ASP A 5 -5.060 0.869 0.868 1.00 0.00 C ATOM 43 C ASP A 5 -3.929 1.923 0.868 1.00 0.00 C ATOM 44 O ASP A 5 -2.814 1.591 1.222 1.00 0.00 O ATOM 45 CB ASP A 5 -5.514 0.540 2.296 1.00 0.00 C ATOM 46 CG ASP A 5 -6.354 -0.750 2.265 1.00 0.00 C ATOM 47 OD1 ASP A 5 -7.554 -0.619 2.091 1.00 0.00 O ATOM 48 OD2 ASP A 5 -5.740 -1.795 2.414 1.00 0.00 O ATOM 0 H ASP A 5 -3.611 -0.663 0.864 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.947 1.201 0.328 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.649 0.412 2.947 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.101 1.363 2.704 1.00 0.00 H new ATOM 53 N PRO A 6 -4.197 3.149 0.485 1.00 0.00 N ATOM 54 CA PRO A 6 -3.111 4.147 0.249 1.00 0.00 C ATOM 55 C PRO A 6 -2.350 4.528 1.526 1.00 0.00 C ATOM 56 O PRO A 6 -1.408 5.295 1.463 1.00 0.00 O ATOM 57 CB PRO A 6 -3.803 5.348 -0.400 1.00 0.00 C ATOM 58 CG PRO A 6 -5.319 5.164 -0.180 1.00 0.00 C ATOM 59 CD PRO A 6 -5.562 3.703 0.240 1.00 0.00 C ATOM 0 HA PRO A 6 -2.335 3.733 -0.394 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.458 6.280 0.047 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.571 5.399 -1.464 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.679 5.847 0.590 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.868 5.395 -1.093 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.180 3.646 1.136 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.081 3.147 -0.541 1.00 0.00 H new ATOM 67 N ARG A 7 -2.777 3.985 2.640 1.00 0.00 N ATOM 68 CA ARG A 7 -2.113 4.271 3.950 1.00 0.00 C ATOM 69 C ARG A 7 -0.609 3.960 3.826 1.00 0.00 C ATOM 70 O ARG A 7 0.224 4.612 4.425 1.00 0.00 O ATOM 71 CB ARG A 7 -2.763 3.384 5.042 1.00 0.00 C ATOM 72 CG ARG A 7 -2.656 1.878 4.659 1.00 0.00 C ATOM 73 CD ARG A 7 -3.316 0.997 5.727 1.00 0.00 C ATOM 74 NE ARG A 7 -2.548 1.146 7.004 1.00 0.00 N ATOM 75 CZ ARG A 7 -2.628 0.259 7.965 1.00 0.00 C ATOM 76 NH1 ARG A 7 -3.390 -0.794 7.840 1.00 0.00 N ATOM 77 NH2 ARG A 7 -1.925 0.464 9.044 1.00 0.00 N ATOM 0 H ARG A 7 -3.570 3.346 2.697 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.236 5.319 4.223 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.272 3.557 5.999 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.810 3.660 5.167 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.135 1.708 3.694 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.608 1.600 4.548 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.355 1.292 5.873 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.322 -0.045 5.408 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.946 1.960 7.129 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.932 -0.933 6.987 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.444 -1.477 8.595 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.337 1.294 9.120 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.963 -0.206 9.812 1.00 0.00 H new ATOM 91 N CYS A 8 -0.341 2.955 3.030 1.00 0.00 N ATOM 92 CA CYS A 8 1.048 2.485 2.764 1.00 0.00 C ATOM 93 C CYS A 8 1.556 3.112 1.454 1.00 0.00 C ATOM 94 O CYS A 8 2.527 3.842 1.433 1.00 0.00 O ATOM 95 CB CYS A 8 0.991 0.978 2.658 1.00 0.00 C ATOM 96 SG CYS A 8 2.138 -0.001 3.655 1.00 0.00 S ATOM 0 H CYS A 8 -1.058 2.423 2.537 1.00 0.00 H new ATOM 0 HA CYS A 8 1.733 2.778 3.560 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.021 0.666 2.915 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.151 0.713 1.613 1.00 0.00 H new ATOM 101 N ALA A 9 0.849 2.775 0.403 1.00 0.00 N ATOM 102 CA ALA A 9 1.143 3.254 -0.983 1.00 0.00 C ATOM 103 C ALA A 9 2.584 2.998 -1.486 1.00 0.00 C ATOM 104 O ALA A 9 3.143 3.818 -2.191 1.00 0.00 O ATOM 105 CB ALA A 9 0.819 4.767 -1.035 1.00 0.00 C ATOM 0 H ALA A 9 0.040 2.156 0.455 1.00 0.00 H new ATOM 0 HA ALA A 9 0.518 2.669 -1.659 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.023 5.149 -2.035 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.233 4.922 -0.795 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.438 5.297 -0.311 1.00 0.00 H new ATOM 111 N TRP A 10 3.154 1.872 -1.119 1.00 0.00 N ATOM 112 CA TRP A 10 4.553 1.547 -1.572 1.00 0.00 C ATOM 113 C TRP A 10 4.520 0.787 -2.907 1.00 0.00 C ATOM 114 O TRP A 10 5.259 -0.153 -3.129 1.00 0.00 O ATOM 115 CB TRP A 10 5.286 0.689 -0.486 1.00 0.00 C ATOM 116 CG TRP A 10 4.400 -0.458 -0.002 1.00 0.00 C ATOM 117 CD1 TRP A 10 3.436 -0.262 0.925 1.00 0.00 C ATOM 118 CD2 TRP A 10 4.398 -1.774 -0.371 1.00 0.00 C ATOM 119 NE1 TRP A 10 2.887 -1.440 1.087 1.00 0.00 N ATOM 120 CE2 TRP A 10 3.390 -2.412 0.358 1.00 0.00 C ATOM 121 CE3 TRP A 10 5.164 -2.519 -1.269 1.00 0.00 C ATOM 122 CZ2 TRP A 10 3.149 -3.773 0.192 1.00 0.00 C ATOM 123 CZ3 TRP A 10 4.924 -3.881 -1.435 1.00 0.00 C ATOM 124 CH2 TRP A 10 3.917 -4.508 -0.705 1.00 0.00 C ATOM 0 H TRP A 10 2.716 1.165 -0.528 1.00 0.00 H new ATOM 0 HA TRP A 10 5.098 2.480 -1.714 1.00 0.00 H new ATOM 0 HB2 TRP A 10 6.212 0.288 -0.898 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.560 1.322 0.358 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.176 0.661 1.422 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.117 -1.594 1.738 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.946 -2.037 -1.837 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.367 -4.257 0.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.520 -4.452 -2.131 1.00 0.00 H new ATOM 0 HH2 TRP A 10 3.733 -5.564 -0.835 1.00 0.00 H new ATOM 135 N ARG A 11 3.640 1.244 -3.763 1.00 0.00 N ATOM 136 CA ARG A 11 3.444 0.644 -5.124 1.00 0.00 C ATOM 137 C ARG A 11 3.048 -0.844 -5.053 1.00 0.00 C ATOM 138 O ARG A 11 3.009 -1.514 -6.067 1.00 0.00 O ATOM 139 CB ARG A 11 4.758 0.796 -5.952 1.00 0.00 C ATOM 140 CG ARG A 11 5.205 2.281 -6.039 1.00 0.00 C ATOM 141 CD ARG A 11 4.141 3.157 -6.746 1.00 0.00 C ATOM 142 NE ARG A 11 3.864 2.597 -8.109 1.00 0.00 N ATOM 143 CZ ARG A 11 4.687 2.775 -9.114 1.00 0.00 C ATOM 144 NH1 ARG A 11 5.793 3.455 -8.961 1.00 0.00 N ATOM 145 NH2 ARG A 11 4.365 2.252 -10.265 1.00 0.00 N ATOM 0 H ARG A 11 3.027 2.036 -3.569 1.00 0.00 H new ATOM 0 HA ARG A 11 2.626 1.179 -5.607 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.549 0.203 -5.494 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.605 0.401 -6.956 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.386 2.666 -5.036 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.149 2.346 -6.580 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.224 3.182 -6.157 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.495 4.185 -6.828 1.00 0.00 H new ATOM 0 HE ARG A 11 3.009 2.061 -8.259 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.024 3.854 -8.051 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.425 3.586 -9.751 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.497 1.725 -10.361 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.981 2.370 -11.069 1.00 0.00 H new ATOM 159 N CYS A 12 2.766 -1.308 -3.855 1.00 0.00 N ATOM 160 CA CYS A 12 2.363 -2.732 -3.611 1.00 0.00 C ATOM 161 C CYS A 12 3.383 -3.751 -4.154 1.00 0.00 C ATOM 162 O CYS A 12 4.443 -3.406 -4.637 1.00 0.00 O ATOM 163 CB CYS A 12 0.973 -2.952 -4.261 1.00 0.00 C ATOM 164 SG CYS A 12 -0.422 -1.994 -3.614 1.00 0.00 S ATOM 0 H CYS A 12 2.800 -0.738 -3.010 1.00 0.00 H new ATOM 0 HA CYS A 12 2.324 -2.900 -2.535 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.063 -2.736 -5.326 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.724 -4.009 -4.170 1.00 0.00 H new HETATM 169 N NH2 A 13 3.102 -5.023 -4.088 1.00 0.00 N TER 172 NH2 A 13