USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 70 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 Single : A 4 SER OG : rot -36:sc= 0.236 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N ALA A 3 60.111 0.033 25.665 1.00 0.00 N ATOM 27 CA ALA A 3 60.184 1.502 25.598 1.00 0.00 C ATOM 28 C ALA A 3 59.939 2.127 24.202 1.00 0.00 C ATOM 29 O ALA A 3 59.578 3.299 24.103 1.00 0.00 O ATOM 30 CB ALA A 3 61.557 1.916 26.144 1.00 0.00 C ATOM 0 HA ALA A 3 59.361 1.891 26.197 1.00 0.00 H new ATOM 0 HB1 ALA A 3 61.650 3.002 26.111 1.00 0.00 H new ATOM 0 HB2 ALA A 3 61.657 1.575 27.174 1.00 0.00 H new ATOM 0 HB3 ALA A 3 62.341 1.466 25.535 1.00 0.00 H new ATOM 36 N SER A 4 60.109 1.360 23.122 1.00 0.00 N ATOM 37 CA SER A 4 59.909 1.765 21.723 1.00 0.00 C ATOM 38 C SER A 4 58.668 1.093 21.083 1.00 0.00 C ATOM 39 O SER A 4 58.418 1.241 19.884 1.00 0.00 O ATOM 40 CB SER A 4 61.220 1.441 20.995 1.00 0.00 C ATOM 41 OG SER A 4 61.243 1.793 19.627 1.00 0.00 O ATOM 0 H SER A 4 60.406 0.387 23.201 1.00 0.00 H new ATOM 0 HA SER A 4 59.689 2.830 21.649 1.00 0.00 H new ATOM 0 HB2 SER A 4 62.037 1.956 21.501 1.00 0.00 H new ATOM 0 HB3 SER A 4 61.413 0.372 21.083 1.00 0.00 H new ATOM 0 HG SER A 4 60.359 1.638 19.234 1.00 0.00 H new ATOM 47 N ASP A 5 57.865 0.361 21.864 1.00 0.00 N ATOM 48 CA ASP A 5 56.679 -0.392 21.426 1.00 0.00 C ATOM 49 C ASP A 5 55.452 -0.130 22.344 1.00 0.00 C ATOM 50 O ASP A 5 55.131 -0.956 23.208 1.00 0.00 O ATOM 51 CB ASP A 5 57.068 -1.882 21.362 1.00 0.00 C ATOM 52 CG ASP A 5 56.001 -2.761 20.706 1.00 0.00 C ATOM 53 OD1 ASP A 5 55.490 -2.397 19.614 1.00 0.00 O1- ATOM 54 OD2 ASP A 5 55.737 -3.877 21.207 1.00 0.00 O ATOM 0 H ASP A 5 58.030 0.272 22.867 1.00 0.00 H new ATOM 0 HA ASP A 5 56.365 -0.057 20.437 1.00 0.00 H new ATOM 0 HB2 ASP A 5 58.002 -1.983 20.809 1.00 0.00 H new ATOM 0 HB3 ASP A 5 57.256 -2.245 22.373 1.00 0.00 H new ATOM 59 N PRO A 6 54.738 1.005 22.170 1.00 0.00 N ATOM 60 CA PRO A 6 53.565 1.402 22.964 1.00 0.00 C ATOM 61 C PRO A 6 52.523 0.302 23.239 1.00 0.00 C ATOM 62 O PRO A 6 52.019 0.226 24.364 1.00 0.00 O ATOM 63 CB PRO A 6 52.942 2.563 22.183 1.00 0.00 C ATOM 64 CG PRO A 6 54.168 3.252 21.592 1.00 0.00 C ATOM 65 CD PRO A 6 55.066 2.073 21.229 1.00 0.00 C ATOM 0 HA PRO A 6 53.895 1.663 23.969 1.00 0.00 H new ATOM 0 HB2 PRO A 6 52.260 2.212 21.409 1.00 0.00 H new ATOM 0 HB3 PRO A 6 52.373 3.230 22.831 1.00 0.00 H new ATOM 0 HG2 PRO A 6 53.914 3.853 20.719 1.00 0.00 H new ATOM 0 HG3 PRO A 6 54.644 3.919 22.310 1.00 0.00 H new ATOM 0 HD2 PRO A 6 54.892 1.753 20.202 1.00 0.00 H new ATOM 0 HD3 PRO A 6 56.118 2.348 21.304 1.00 0.00 H new ATOM 73 N ARG A 7 52.235 -0.575 22.262 1.00 0.00 N ATOM 74 CA ARG A 7 51.318 -1.736 22.367 1.00 0.00 C ATOM 75 C ARG A 7 51.736 -2.820 23.372 1.00 0.00 C ATOM 76 O ARG A 7 50.957 -3.742 23.624 1.00 0.00 O ATOM 77 CB ARG A 7 51.105 -2.371 20.979 1.00 0.00 C ATOM 78 CG ARG A 7 50.446 -1.491 19.903 1.00 0.00 C ATOM 79 CD ARG A 7 48.965 -1.153 20.156 1.00 0.00 C ATOM 80 NE ARG A 7 48.795 -0.107 21.180 1.00 0.00 N ATOM 81 CZ ARG A 7 49.119 1.168 21.080 1.00 0.00 C ATOM 82 NH1 ARG A 7 49.468 1.713 19.949 1.00 0.00 N1+ ATOM 83 NH2 ARG A 7 49.117 1.908 22.148 1.00 0.00 N ATOM 0 H ARG A 7 52.651 -0.495 21.334 1.00 0.00 H new ATOM 0 HA ARG A 7 50.389 -1.322 22.759 1.00 0.00 H new ATOM 0 HB2 ARG A 7 52.075 -2.697 20.603 1.00 0.00 H new ATOM 0 HB3 ARG A 7 50.495 -3.266 21.106 1.00 0.00 H new ATOM 0 HG2 ARG A 7 51.007 -0.560 19.823 1.00 0.00 H new ATOM 0 HG3 ARG A 7 50.528 -1.997 18.941 1.00 0.00 H new ATOM 0 HD2 ARG A 7 48.506 -0.823 19.224 1.00 0.00 H new ATOM 0 HD3 ARG A 7 48.438 -2.054 20.470 1.00 0.00 H new ATOM 0 HE ARG A 7 48.381 -0.401 22.064 1.00 0.00 H new ATOM 0 HH11 ARG A 7 49.498 1.150 19.099 1.00 0.00 H new ATOM 0 HH12 ARG A 7 49.711 2.703 19.914 1.00 0.00 H new ATOM 0 HH21 ARG A 7 48.867 1.502 23.050 1.00 0.00 H new ATOM 0 HH22 ARG A 7 49.365 2.895 22.085 1.00 0.00 H new ATOM 97 N CYS A 8 52.926 -2.711 23.963 1.00 0.00 N ATOM 98 CA CYS A 8 53.393 -3.519 25.091 1.00 0.00 C ATOM 99 C CYS A 8 53.927 -2.664 26.253 1.00 0.00 C ATOM 100 O CYS A 8 54.006 -3.133 27.388 1.00 0.00 O ATOM 101 CB CYS A 8 54.496 -4.429 24.557 1.00 0.00 C ATOM 102 SG CYS A 8 54.898 -5.819 25.642 1.00 0.00 S ATOM 0 H CYS A 8 53.620 -2.029 23.657 1.00 0.00 H new ATOM 0 HA CYS A 8 52.557 -4.089 25.497 1.00 0.00 H new ATOM 0 HB2 CYS A 8 54.193 -4.817 23.585 1.00 0.00 H new ATOM 0 HB3 CYS A 8 55.396 -3.835 24.397 1.00 0.00 H new ATOM 0 HG CYS A 8 55.841 -6.532 25.102 1.00 0.00 H new ATOM 107 N ALA A 9 54.305 -1.406 25.999 1.00 0.00 N ATOM 108 CA ALA A 9 54.920 -0.530 26.992 1.00 0.00 C ATOM 109 C ALA A 9 54.061 -0.312 28.257 1.00 0.00 C ATOM 110 O ALA A 9 54.603 -0.173 29.353 1.00 0.00 O ATOM 111 CB ALA A 9 55.271 0.792 26.306 1.00 0.00 C ATOM 0 H ALA A 9 54.189 -0.966 25.086 1.00 0.00 H new ATOM 0 HA ALA A 9 55.821 -1.018 27.365 1.00 0.00 H new ATOM 0 HB1 ALA A 9 55.733 1.465 27.028 1.00 0.00 H new ATOM 0 HB2 ALA A 9 55.967 0.604 25.488 1.00 0.00 H new ATOM 0 HB3 ALA A 9 54.364 1.250 25.912 1.00 0.00 H new ATOM 117 N TRP A 10 52.729 -0.375 28.137 1.00 0.00 N ATOM 118 CA TRP A 10 51.780 -0.388 29.262 1.00 0.00 C ATOM 119 C TRP A 10 52.066 -1.471 30.323 1.00 0.00 C ATOM 120 O TRP A 10 51.690 -1.288 31.485 1.00 0.00 O ATOM 121 CB TRP A 10 50.357 -0.555 28.706 1.00 0.00 C ATOM 122 CG TRP A 10 50.121 -1.807 27.914 1.00 0.00 C ATOM 123 CD1 TRP A 10 50.163 -1.900 26.567 1.00 0.00 C ATOM 124 CD2 TRP A 10 49.829 -3.160 28.396 1.00 0.00 C ATOM 125 NE1 TRP A 10 49.948 -3.209 26.187 1.00 0.00 N ATOM 126 CE2 TRP A 10 49.763 -4.034 27.271 1.00 0.00 C ATOM 127 CE3 TRP A 10 49.633 -3.743 29.668 1.00 0.00 C ATOM 128 CZ2 TRP A 10 49.546 -5.415 27.397 1.00 0.00 C ATOM 129 CZ3 TRP A 10 49.412 -5.128 29.808 1.00 0.00 C ATOM 130 CH2 TRP A 10 49.380 -5.965 28.680 1.00 0.00 C ATOM 0 H TRP A 10 52.266 -0.420 27.229 1.00 0.00 H new ATOM 0 HA TRP A 10 51.894 0.563 29.782 1.00 0.00 H new ATOM 0 HB2 TRP A 10 49.654 -0.534 29.539 1.00 0.00 H new ATOM 0 HB3 TRP A 10 50.128 0.303 28.074 1.00 0.00 H new ATOM 0 HD1 TRP A 10 50.338 -1.076 25.891 1.00 0.00 H new ATOM 0 HE1 TRP A 10 49.929 -3.526 25.218 1.00 0.00 H new ATOM 0 HE3 TRP A 10 49.653 -3.117 30.548 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 49.507 -6.046 26.521 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 49.266 -5.550 30.791 1.00 0.00 H new ATOM 0 HH2 TRP A 10 49.228 -7.028 28.798 1.00 0.00 H new ATOM 141 N ARG A 11 52.741 -2.579 29.972 1.00 0.00 N ATOM 142 CA ARG A 11 53.144 -3.652 30.903 1.00 0.00 C ATOM 143 C ARG A 11 54.483 -3.375 31.605 1.00 0.00 C ATOM 144 O ARG A 11 54.680 -3.860 32.721 1.00 0.00 O ATOM 145 CB ARG A 11 53.194 -4.993 30.140 1.00 0.00 C ATOM 146 CG ARG A 11 53.155 -6.214 31.080 1.00 0.00 C ATOM 147 CD ARG A 11 53.431 -7.514 30.318 1.00 0.00 C ATOM 148 NE ARG A 11 53.255 -8.703 31.174 1.00 0.00 N ATOM 149 CZ ARG A 11 53.938 -9.835 31.137 1.00 0.00 C ATOM 150 NH1 ARG A 11 55.016 -10.000 30.424 1.00 0.00 N1+ ATOM 151 NH2 ARG A 11 53.542 -10.852 31.841 1.00 0.00 N ATOM 0 H ARG A 11 53.029 -2.760 29.010 1.00 0.00 H new ATOM 0 HA ARG A 11 52.396 -3.697 31.695 1.00 0.00 H new ATOM 0 HB2 ARG A 11 52.353 -5.045 29.449 1.00 0.00 H new ATOM 0 HB3 ARG A 11 54.103 -5.031 29.539 1.00 0.00 H new ATOM 0 HG2 ARG A 11 53.895 -6.090 31.871 1.00 0.00 H new ATOM 0 HG3 ARG A 11 52.179 -6.273 31.562 1.00 0.00 H new ATOM 0 HD2 ARG A 11 52.761 -7.581 29.461 1.00 0.00 H new ATOM 0 HD3 ARG A 11 54.448 -7.496 29.927 1.00 0.00 H new ATOM 0 HE ARG A 11 52.519 -8.645 31.878 1.00 0.00 H new ATOM 0 HH11 ARG A 11 55.374 -9.232 29.855 1.00 0.00 H new ATOM 0 HH12 ARG A 11 55.502 -10.897 30.434 1.00 0.00 H new ATOM 0 HH21 ARG A 11 52.706 -10.777 32.421 1.00 0.00 H new ATOM 0 HH22 ARG A 11 54.067 -11.726 31.814 1.00 0.00 H new ATOM 165 N CYS A 12 55.384 -2.639 30.950 1.00 0.00 N ATOM 166 CA CYS A 12 56.814 -2.554 31.292 1.00 0.00 C ATOM 167 C CYS A 12 57.297 -1.165 31.762 1.00 0.00 C ATOM 168 O CYS A 12 56.673 -0.131 31.527 1.00 0.00 O ATOM 169 CB CYS A 12 57.630 -2.997 30.074 1.00 0.00 C ATOM 170 SG CYS A 12 57.230 -4.649 29.450 1.00 0.00 S ATOM 0 H CYS A 12 55.136 -2.067 30.143 1.00 0.00 H new ATOM 0 HA CYS A 12 56.963 -3.210 32.150 1.00 0.00 H new ATOM 0 HB2 CYS A 12 57.479 -2.275 29.272 1.00 0.00 H new ATOM 0 HB3 CYS A 12 58.688 -2.969 30.334 1.00 0.00 H new ATOM 0 HG CYS A 12 57.977 -4.917 28.421 1.00 0.00 H new