USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 71 hydrogens (47 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 NoAdj-H: A 1 DAL H2 : A 1 DAL N : A 11 DSN C :(H bumps) USER MOD NoAdj-H: A 3 DPR H : A 3 DPR N : A 2 GLN C :(H bumps) USER MOD NoAdj-H: A 4 DCY H2 : A 4 DCY N : A 3 DPR C :(H bumps) USER MOD NoAdj-H: A 4 DCY H : A 4 DCY N : A 3 DPR C :(H bumps) USER MOD NoAdj-H: A 5 DLY H2 : A 5 DLY N : A 4 DCY C :(H bumps) USER MOD NoAdj-H: A 5 DLY H : A 5 DLY N : A 4 DCY C :(H bumps) USER MOD NoAdj-H: A 8 DTY H2 : A 8 DTY N : A 7 SER C :(H bumps) USER MOD NoAdj-H: A 8 DTY H : A 8 DTY N : A 7 SER C :(H bumps) USER MOD NoAdj-H: A 9 DCY H2 : A 9 DCY N : A 8 DTY C :(H bumps) USER MOD NoAdj-H: A 9 DCY H : A 9 DCY N : A 8 DTY C :(H bumps) USER MOD NoAdj-H: A 11 DSN H2 : A 11 DSN N : A 10 PRO C :(H bumps) USER MOD NoAdj-H: A 11 DSN H : A 11 DSN N : A 10 PRO C :(H bumps) USER MOD Set 1.1: A 2 GLN : amide:sc= 1.5 K(o=1.9,f=-0.095) USER MOD Set 1.2: A 8 DTY OH : rot 139:sc= 0.4 USER MOD Single : A 7 SER OG : rot 87:sc= 1.23 USER MOD Single : A 11 DSN OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 31.026 36.036 12.773 1.00 0.00 N HETATM 2 CA DAL A 1 31.686 35.571 11.565 1.00 0.00 C HETATM 3 CB DAL A 1 31.259 34.142 11.239 1.00 0.00 C HETATM 4 C DAL A 1 33.191 35.723 11.572 1.00 0.00 C HETATM 5 O DAL A 1 33.843 35.356 10.598 1.00 0.00 O HETATM 0 HB3 DAL A 1 31.529 33.484 12.065 1.00 0.00 H new HETATM 0 HB2 DAL A 1 30.180 34.110 11.087 1.00 0.00 H new HETATM 0 HB1 DAL A 1 31.763 33.810 10.331 1.00 0.00 H new HETATM 0 HA DAL A 1 31.351 36.233 10.766 1.00 0.00 H new HETATM 0 H DAL A 1 30.381 35.422 13.270 1.00 0.00 H new ATOM 11 N GLN A 2 33.781 36.377 12.575 1.00 0.00 N ATOM 12 CA GLN A 2 35.062 37.042 12.465 1.00 0.00 C ATOM 13 C GLN A 2 36.162 36.017 12.653 1.00 0.00 C ATOM 14 O GLN A 2 35.871 35.026 13.318 1.00 0.00 O ATOM 15 CB GLN A 2 35.297 38.184 13.448 1.00 0.00 C ATOM 16 CG GLN A 2 34.312 39.330 13.243 1.00 0.00 C ATOM 17 CD GLN A 2 34.311 40.251 14.447 1.00 0.00 C ATOM 18 OE1 GLN A 2 35.040 41.231 14.543 1.00 0.00 O ATOM 19 NE2 GLN A 2 33.477 39.960 15.448 1.00 0.00 N ATOM 0 H GLN A 2 33.365 36.455 13.503 1.00 0.00 H new ATOM 0 HA GLN A 2 35.068 37.496 11.474 1.00 0.00 H new ATOM 0 HB2 GLN A 2 35.208 37.808 14.467 1.00 0.00 H new ATOM 0 HB3 GLN A 2 36.315 38.557 13.333 1.00 0.00 H new ATOM 0 HG2 GLN A 2 34.580 39.892 12.348 1.00 0.00 H new ATOM 0 HG3 GLN A 2 33.310 38.932 13.081 1.00 0.00 H new ATOM 0 HE21 GLN A 2 32.864 39.147 15.381 1.00 0.00 H new ATOM 0 HE22 GLN A 2 33.452 40.551 16.279 1.00 0.00 H new HETATM 28 N DPR A 3 37.314 36.129 11.982 1.00 0.00 N HETATM 29 CA DPR A 3 38.169 35.000 11.680 1.00 0.00 C HETATM 30 CB DPR A 3 39.524 35.534 11.229 1.00 0.00 C HETATM 31 CG DPR A 3 39.214 36.963 10.811 1.00 0.00 C HETATM 32 CD DPR A 3 37.927 37.363 11.548 1.00 0.00 C HETATM 33 C DPR A 3 37.532 33.945 10.791 1.00 0.00 C HETATM 34 O DPR A 3 37.119 34.204 9.658 1.00 0.00 O HETATM 0 HG3 DPR A 3 40.035 37.631 11.073 1.00 0.00 H new HETATM 0 HG2 DPR A 3 39.080 37.031 9.731 1.00 0.00 H new HETATM 0 HD3 DPR A 3 37.259 37.920 10.891 1.00 0.00 H new HETATM 0 HD2 DPR A 3 38.149 38.008 12.398 1.00 0.00 H new HETATM 0 HB3 DPR A 3 40.258 35.500 12.034 1.00 0.00 H new HETATM 0 HB2 DPR A 3 39.931 34.952 10.402 1.00 0.00 H new HETATM 0 HA DPR A 3 38.332 34.414 12.584 1.00 0.00 H new HETATM 42 N DCY A 4 37.232 32.777 11.363 1.00 0.00 N HETATM 43 CA DCY A 4 36.897 31.552 10.663 1.00 0.00 C HETATM 44 C DCY A 4 37.891 30.488 11.096 1.00 0.00 C HETATM 45 O DCY A 4 38.325 30.555 12.246 1.00 0.00 O HETATM 46 CB DCY A 4 35.409 31.228 10.779 1.00 0.00 C HETATM 47 SG DCY A 4 34.974 30.222 12.218 1.00 0.00 S HETATM 0 HB3 DCY A 4 34.848 32.162 10.821 1.00 0.00 H new HETATM 0 HB2 DCY A 4 35.092 30.706 9.876 1.00 0.00 H new HETATM 0 HA DCY A 4 37.011 31.639 9.582 1.00 0.00 H new HETATM 52 N DLY A 5 38.275 29.496 10.301 1.00 0.00 N HETATM 53 CA DLY A 5 39.132 28.402 10.720 1.00 0.00 C HETATM 54 C DLY A 5 38.489 27.690 11.898 1.00 0.00 C HETATM 55 O DLY A 5 37.438 27.059 11.788 1.00 0.00 O HETATM 56 CB DLY A 5 39.390 27.376 9.616 1.00 0.00 C HETATM 57 CG DLY A 5 40.489 27.737 8.630 1.00 0.00 C HETATM 58 CD DLY A 5 40.566 26.759 7.454 1.00 0.00 C HETATM 59 CE DLY A 5 41.849 26.801 6.627 1.00 0.00 C HETATM 60 NZ DLY A 5 42.067 28.202 6.238 1.00 0.00 N HETATM 0 HZ2 DLY A 5 42.879 28.454 5.674 1.00 0.00 H new HETATM 0 HZ1 DLY A 5 41.406 28.922 6.532 1.00 0.00 H new HETATM 0 HG3 DLY A 5 40.316 28.744 8.250 1.00 0.00 H new HETATM 0 HG2 DLY A 5 41.447 27.753 9.149 1.00 0.00 H new HETATM 0 HE3 DLY A 5 42.693 26.426 7.206 1.00 0.00 H new HETATM 0 HE2 DLY A 5 41.760 26.166 5.746 1.00 0.00 H new HETATM 0 HD3 DLY A 5 40.440 25.748 7.840 1.00 0.00 H new HETATM 0 HD2 DLY A 5 39.724 26.954 6.790 1.00 0.00 H new HETATM 0 HB3 DLY A 5 39.642 26.423 10.081 1.00 0.00 H new HETATM 0 HB2 DLY A 5 38.464 27.224 9.061 1.00 0.00 H new HETATM 0 HA DLY A 5 40.093 28.841 10.988 1.00 0.00 H new ATOM 74 N ASP A 6 39.129 27.839 13.067 1.00 0.00 N ATOM 75 CA ASP A 6 38.622 27.486 14.374 1.00 0.00 C ATOM 76 C ASP A 6 38.728 28.598 15.402 1.00 0.00 C ATOM 77 O ASP A 6 38.561 28.332 16.594 1.00 0.00 O ATOM 78 CB ASP A 6 39.434 26.272 14.829 1.00 0.00 C ATOM 79 CG ASP A 6 40.932 26.480 14.688 1.00 0.00 C ATOM 80 OD1 ASP A 6 41.617 27.491 14.446 1.00 0.00 O ATOM 81 OD2 ASP A 6 41.592 25.415 14.696 1.00 0.00 O ATOM 0 H ASP A 6 40.069 28.233 13.113 1.00 0.00 H new ATOM 0 HA ASP A 6 37.554 27.281 14.295 1.00 0.00 H new ATOM 0 HB2 ASP A 6 39.199 26.053 15.870 1.00 0.00 H new ATOM 0 HB3 ASP A 6 39.136 25.401 14.245 1.00 0.00 H new ATOM 86 N SER A 7 39.121 29.805 14.982 1.00 0.00 N ATOM 87 CA SER A 7 39.667 30.816 15.864 1.00 0.00 C ATOM 88 C SER A 7 39.126 32.189 15.505 1.00 0.00 C ATOM 89 O SER A 7 39.004 32.589 14.354 1.00 0.00 O ATOM 90 CB SER A 7 41.190 30.804 15.834 1.00 0.00 C ATOM 91 OG SER A 7 41.762 29.548 16.124 1.00 0.00 O ATOM 0 H SER A 7 39.064 30.101 14.008 1.00 0.00 H new ATOM 0 HA SER A 7 39.353 30.583 16.882 1.00 0.00 H new ATOM 0 HB2 SER A 7 41.526 31.125 14.848 1.00 0.00 H new ATOM 0 HB3 SER A 7 41.563 31.535 16.551 1.00 0.00 H new ATOM 0 HG SER A 7 41.824 29.019 15.301 1.00 0.00 H new HETATM 97 N DTY A 8 38.608 32.812 16.568 1.00 0.00 N HETATM 98 CA DTY A 8 37.632 33.880 16.487 1.00 0.00 C HETATM 99 C DTY A 8 36.216 33.354 16.667 1.00 0.00 C HETATM 100 O DTY A 8 36.036 32.653 17.672 1.00 0.00 O HETATM 101 CB DTY A 8 37.923 35.027 17.451 1.00 0.00 C HETATM 102 CG DTY A 8 37.752 36.365 16.775 1.00 0.00 C HETATM 103 CD1 DTY A 8 38.702 36.686 15.792 1.00 0.00 C HETATM 104 CD2 DTY A 8 36.746 37.263 17.125 1.00 0.00 C HETATM 105 CE1 DTY A 8 38.766 38.022 15.368 1.00 0.00 C HETATM 106 CE2 DTY A 8 36.749 38.568 16.629 1.00 0.00 C HETATM 107 CZ DTY A 8 37.782 38.963 15.749 1.00 0.00 C HETATM 108 OH DTY A 8 37.815 40.219 15.239 1.00 0.00 O HETATM 0 HH DTY A 8 36.904 40.509 15.026 1.00 0.00 H new HETATM 0 HE2 DTY A 8 35.967 39.271 16.916 1.00 0.00 H new HETATM 0 HE1 DTY A 8 39.591 38.341 14.732 1.00 0.00 H new HETATM 0 HD2 DTY A 8 35.947 36.943 17.794 1.00 0.00 H new HETATM 0 HD1 DTY A 8 39.364 35.927 15.375 1.00 0.00 H new HETATM 0 HB3 DTY A 8 37.255 34.962 18.310 1.00 0.00 H new HETATM 0 HB2 DTY A 8 38.940 34.936 17.832 1.00 0.00 H new HETATM 0 HA DTY A 8 37.715 34.293 15.482 1.00 0.00 H new HETATM 118 N DCY A 9 35.277 33.653 15.772 1.00 0.00 N HETATM 119 CA DCY A 9 33.958 33.085 15.619 1.00 0.00 C HETATM 120 C DCY A 9 32.854 34.122 15.626 1.00 0.00 C HETATM 121 O DCY A 9 32.127 34.226 14.635 1.00 0.00 O HETATM 122 CB DCY A 9 33.968 32.268 14.318 1.00 0.00 C HETATM 123 SG DCY A 9 35.434 31.287 13.900 1.00 0.00 S HETATM 0 HB3 DCY A 9 33.117 31.588 14.351 1.00 0.00 H new HETATM 0 HB2 DCY A 9 33.791 32.960 13.495 1.00 0.00 H new HETATM 0 HA DCY A 9 33.736 32.449 16.476 1.00 0.00 H new ATOM 128 N PRO A 10 32.620 34.844 16.716 1.00 0.00 N ATOM 129 CA PRO A 10 31.459 35.693 16.866 1.00 0.00 C ATOM 130 C PRO A 10 31.304 36.792 15.827 1.00 0.00 C ATOM 131 O PRO A 10 32.291 37.430 15.485 1.00 0.00 O ATOM 132 CB PRO A 10 31.671 36.394 18.202 1.00 0.00 C ATOM 133 CG PRO A 10 32.416 35.364 19.040 1.00 0.00 C ATOM 134 CD PRO A 10 33.349 34.788 17.973 1.00 0.00 C ATOM 0 HA PRO A 10 30.573 35.065 16.771 1.00 0.00 H new ATOM 0 HB2 PRO A 10 32.251 37.310 18.085 1.00 0.00 H new ATOM 0 HB3 PRO A 10 30.723 36.673 18.662 1.00 0.00 H new ATOM 0 HG2 PRO A 10 32.959 35.815 19.871 1.00 0.00 H new ATOM 0 HG3 PRO A 10 31.752 34.611 19.465 1.00 0.00 H new ATOM 0 HD2 PRO A 10 34.272 35.364 17.912 1.00 0.00 H new ATOM 0 HD3 PRO A 10 33.629 33.762 18.214 1.00 0.00 H new HETATM 142 N DSN A 11 30.104 36.915 15.256 1.00 0.00 N HETATM 143 CA DSN A 11 29.887 37.754 14.097 1.00 0.00 C HETATM 144 C DSN A 11 30.468 37.246 12.777 1.00 0.00 C HETATM 145 O DSN A 11 30.311 37.904 11.755 1.00 0.00 O HETATM 146 CB DSN A 11 28.417 38.154 14.012 1.00 0.00 C HETATM 147 OG DSN A 11 27.878 38.735 15.182 1.00 0.00 O HETATM 0 HG DSN A 11 26.936 38.959 15.032 1.00 0.00 H new HETATM 0 HB3 DSN A 11 28.297 38.858 13.189 1.00 0.00 H new HETATM 0 HB2 DSN A 11 27.831 37.269 13.763 1.00 0.00 H new HETATM 0 HA DSN A 11 30.485 38.651 14.260 1.00 0.00 H new TER 153 DSN A 11