USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, 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 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 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 Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 57:sc= 1.29 USER MOD Single : A 8 DTY OH : rot 180:sc= 0 USER MOD Single : A 11 DSN OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 30.861 37.436 13.139 1.00 0.00 N HETATM 2 CA DAL A 1 31.133 37.405 11.715 1.00 0.00 C HETATM 3 CB DAL A 1 30.133 36.341 11.264 1.00 0.00 C HETATM 4 C DAL A 1 32.597 37.075 11.449 1.00 0.00 C HETATM 5 O DAL A 1 32.959 36.694 10.342 1.00 0.00 O HETATM 0 HB3 DAL A 1 30.348 35.401 11.773 1.00 0.00 H new HETATM 0 HB2 DAL A 1 29.122 36.664 11.511 1.00 0.00 H new HETATM 0 HB1 DAL A 1 30.215 36.198 10.187 1.00 0.00 H new HETATM 0 HA DAL A 1 31.008 38.344 11.175 1.00 0.00 H new HETATM 0 H DAL A 1 30.147 36.825 13.535 1.00 0.00 H new ATOM 11 N GLN A 2 33.522 37.340 12.370 1.00 0.00 N ATOM 12 CA GLN A 2 34.944 37.480 12.115 1.00 0.00 C ATOM 13 C GLN A 2 35.641 36.135 12.006 1.00 0.00 C ATOM 14 O GLN A 2 35.218 35.244 12.740 1.00 0.00 O ATOM 15 CB GLN A 2 35.500 38.355 13.239 1.00 0.00 C ATOM 16 CG GLN A 2 35.050 39.793 12.947 1.00 0.00 C ATOM 17 CD GLN A 2 35.446 40.650 14.143 1.00 0.00 C ATOM 18 OE1 GLN A 2 34.592 40.868 14.995 1.00 0.00 O ATOM 19 NE2 GLN A 2 36.660 41.178 14.281 1.00 0.00 N ATOM 0 H GLN A 2 33.285 37.467 13.354 1.00 0.00 H new ATOM 0 HA GLN A 2 35.125 37.952 11.149 1.00 0.00 H new ATOM 0 HB2 GLN A 2 35.127 38.023 14.208 1.00 0.00 H new ATOM 0 HB3 GLN A 2 36.587 38.291 13.277 1.00 0.00 H new ATOM 0 HG2 GLN A 2 35.521 40.164 12.037 1.00 0.00 H new ATOM 0 HG3 GLN A 2 33.972 39.832 12.787 1.00 0.00 H new ATOM 0 HE21 GLN A 2 37.376 41.001 13.576 1.00 0.00 H new ATOM 0 HE22 GLN A 2 36.874 41.759 15.091 1.00 0.00 H new HETATM 28 N DPR A 3 36.719 36.016 11.226 1.00 0.00 N HETATM 29 CA DPR A 3 37.669 34.941 11.442 1.00 0.00 C HETATM 30 CB DPR A 3 38.936 35.326 10.675 1.00 0.00 C HETATM 31 CG DPR A 3 38.416 36.285 9.608 1.00 0.00 C HETATM 32 CD DPR A 3 37.285 37.009 10.337 1.00 0.00 C HETATM 33 C DPR A 3 37.161 33.618 10.889 1.00 0.00 C HETATM 34 O DPR A 3 36.364 33.521 9.955 1.00 0.00 O HETATM 0 HG3 DPR A 3 39.189 36.976 9.271 1.00 0.00 H new HETATM 0 HG2 DPR A 3 38.056 35.755 8.726 1.00 0.00 H new HETATM 0 HD3 DPR A 3 36.539 37.383 9.636 1.00 0.00 H new HETATM 0 HD2 DPR A 3 37.660 37.869 10.892 1.00 0.00 H new HETATM 0 HB3 DPR A 3 39.670 35.804 11.323 1.00 0.00 H new HETATM 0 HB2 DPR A 3 39.420 34.455 10.233 1.00 0.00 H new HETATM 0 HA DPR A 3 37.839 34.811 12.511 1.00 0.00 H new HETATM 42 N DCY A 4 37.612 32.545 11.537 1.00 0.00 N HETATM 43 CA DCY A 4 37.370 31.189 11.085 1.00 0.00 C HETATM 44 C DCY A 4 38.407 30.152 11.496 1.00 0.00 C HETATM 45 O DCY A 4 39.375 30.515 12.162 1.00 0.00 O HETATM 46 CB DCY A 4 36.025 30.853 11.730 1.00 0.00 C HETATM 47 SG DCY A 4 34.511 31.142 10.784 1.00 0.00 S HETATM 0 HB3 DCY A 4 36.045 29.799 12.007 1.00 0.00 H new HETATM 0 HB2 DCY A 4 35.950 31.424 12.655 1.00 0.00 H new HETATM 0 HA DCY A 4 37.405 31.151 9.996 1.00 0.00 H new HETATM 0 H DCY A 4 38.439 32.756 12.096 1.00 0.00 H new HETATM 52 N DLY A 5 38.259 28.886 11.116 1.00 0.00 N HETATM 53 CA DLY A 5 39.080 27.821 11.656 1.00 0.00 C HETATM 54 C DLY A 5 38.911 27.540 13.146 1.00 0.00 C HETATM 55 O DLY A 5 37.787 27.453 13.640 1.00 0.00 O HETATM 56 CB DLY A 5 38.841 26.617 10.754 1.00 0.00 C HETATM 57 CG DLY A 5 39.731 25.444 11.141 1.00 0.00 C HETATM 58 CD DLY A 5 39.632 24.221 10.249 1.00 0.00 C HETATM 59 CE DLY A 5 40.881 23.352 10.399 1.00 0.00 C HETATM 60 NZ DLY A 5 40.650 22.097 9.659 1.00 0.00 N HETATM 0 HZ2 DLY A 5 41.373 21.378 9.637 1.00 0.00 H new HETATM 0 HZ1 DLY A 5 39.768 21.949 9.169 1.00 0.00 H new HETATM 0 HG3 DLY A 5 40.767 25.784 11.147 1.00 0.00 H new HETATM 0 HG2 DLY A 5 39.487 25.148 12.161 1.00 0.00 H new HETATM 0 HE3 DLY A 5 41.756 23.871 10.007 1.00 0.00 H new HETATM 0 HE2 DLY A 5 41.078 23.144 11.451 1.00 0.00 H new HETATM 0 HD3 DLY A 5 38.745 23.643 10.510 1.00 0.00 H new HETATM 0 HD2 DLY A 5 39.518 24.529 9.210 1.00 0.00 H new HETATM 0 HB3 DLY A 5 37.795 26.317 10.816 1.00 0.00 H new HETATM 0 HB2 DLY A 5 39.033 26.894 9.717 1.00 0.00 H new HETATM 0 HA DLY A 5 40.128 28.122 11.641 1.00 0.00 H new ATOM 74 N ASP A 6 40.030 27.433 13.866 1.00 0.00 N ATOM 75 CA ASP A 6 40.134 27.427 15.307 1.00 0.00 C ATOM 76 C ASP A 6 39.913 28.810 15.894 1.00 0.00 C ATOM 77 O ASP A 6 39.918 28.952 17.116 1.00 0.00 O ATOM 78 CB ASP A 6 41.493 26.859 15.699 1.00 0.00 C ATOM 79 CG ASP A 6 42.591 27.567 14.919 1.00 0.00 C ATOM 80 OD1 ASP A 6 42.955 27.086 13.826 1.00 0.00 O ATOM 81 OD2 ASP A 6 43.087 28.610 15.406 1.00 0.00 O ATOM 0 H ASP A 6 40.942 27.343 13.418 1.00 0.00 H new ATOM 0 HA ASP A 6 39.348 26.795 15.719 1.00 0.00 H new ATOM 0 HB2 ASP A 6 41.655 26.985 16.769 1.00 0.00 H new ATOM 0 HB3 ASP A 6 41.522 25.788 15.496 1.00 0.00 H new ATOM 86 N SER A 7 39.916 29.878 15.077 1.00 0.00 N ATOM 87 CA SER A 7 40.041 31.250 15.526 1.00 0.00 C ATOM 88 C SER A 7 38.920 32.091 14.933 1.00 0.00 C ATOM 89 O SER A 7 39.111 32.900 14.033 1.00 0.00 O ATOM 90 CB SER A 7 41.388 31.785 15.040 1.00 0.00 C ATOM 91 OG SER A 7 42.502 31.078 15.554 1.00 0.00 O ATOM 0 H SER A 7 39.829 29.794 14.064 1.00 0.00 H new ATOM 0 HA SER A 7 39.979 31.297 16.613 1.00 0.00 H new ATOM 0 HB2 SER A 7 41.414 31.743 13.951 1.00 0.00 H new ATOM 0 HB3 SER A 7 41.474 32.835 15.321 1.00 0.00 H new ATOM 0 HG SER A 7 42.423 30.129 15.321 1.00 0.00 H new HETATM 97 N DTY A 8 37.739 31.995 15.545 1.00 0.00 N HETATM 98 CA DTY A 8 36.605 32.850 15.242 1.00 0.00 C HETATM 99 C DTY A 8 35.223 32.224 15.125 1.00 0.00 C HETATM 100 O DTY A 8 34.922 31.175 15.702 1.00 0.00 O HETATM 101 CB DTY A 8 36.531 33.815 16.425 1.00 0.00 C HETATM 102 CG DTY A 8 37.645 34.831 16.430 1.00 0.00 C HETATM 103 CD1 DTY A 8 37.598 36.053 15.738 1.00 0.00 C HETATM 104 CD2 DTY A 8 38.825 34.514 17.113 1.00 0.00 C HETATM 105 CE1 DTY A 8 38.727 36.887 15.714 1.00 0.00 C HETATM 106 CE2 DTY A 8 39.906 35.390 17.241 1.00 0.00 C HETATM 107 CZ DTY A 8 39.877 36.563 16.467 1.00 0.00 C HETATM 108 OH DTY A 8 40.988 37.337 16.299 1.00 0.00 O HETATM 0 HH DTY A 8 41.707 37.007 16.877 1.00 0.00 H new HETATM 0 HE2 DTY A 8 40.737 35.173 17.913 1.00 0.00 H new HETATM 0 HE1 DTY A 8 38.716 37.793 15.108 1.00 0.00 H new HETATM 0 HD2 DTY A 8 38.905 33.528 17.571 1.00 0.00 H new HETATM 0 HD1 DTY A 8 36.687 36.353 15.221 1.00 0.00 H new HETATM 0 HB3 DTY A 8 35.573 34.335 16.403 1.00 0.00 H new HETATM 0 HB2 DTY A 8 36.563 33.245 17.354 1.00 0.00 H new HETATM 0 HA DTY A 8 36.798 33.255 14.248 1.00 0.00 H new HETATM 0 H DTY A 8 37.602 30.993 15.676 1.00 0.00 H new HETATM 118 N DCY A 9 34.330 32.906 14.397 1.00 0.00 N HETATM 119 CA DCY A 9 32.935 32.545 14.250 1.00 0.00 C HETATM 120 C DCY A 9 32.087 33.720 14.734 1.00 0.00 C HETATM 121 O DCY A 9 31.513 34.417 13.901 1.00 0.00 O HETATM 122 CB DCY A 9 32.521 32.288 12.804 1.00 0.00 C HETATM 123 SG DCY A 9 33.167 30.695 12.238 1.00 0.00 S HETATM 0 HB3 DCY A 9 31.434 32.297 12.723 1.00 0.00 H new HETATM 0 HB2 DCY A 9 32.895 33.087 12.164 1.00 0.00 H new HETATM 0 HA DCY A 9 32.788 31.628 14.821 1.00 0.00 H new ATOM 128 N PRO A 10 31.909 33.827 16.058 1.00 0.00 N ATOM 129 CA PRO A 10 31.250 34.926 16.744 1.00 0.00 C ATOM 130 C PRO A 10 31.753 36.231 16.143 1.00 0.00 C ATOM 131 O PRO A 10 32.951 36.456 15.946 1.00 0.00 O ATOM 132 CB PRO A 10 31.616 34.654 18.194 1.00 0.00 C ATOM 133 CG PRO A 10 31.805 33.147 18.353 1.00 0.00 C ATOM 134 CD PRO A 10 32.466 32.886 17.007 1.00 0.00 C ATOM 0 HA PRO A 10 30.167 35.008 16.652 1.00 0.00 H new ATOM 0 HB2 PRO A 10 32.530 35.184 18.463 1.00 0.00 H new ATOM 0 HB3 PRO A 10 30.831 35.013 18.860 1.00 0.00 H new ATOM 0 HG2 PRO A 10 32.439 32.883 19.199 1.00 0.00 H new ATOM 0 HG3 PRO A 10 30.865 32.609 18.479 1.00 0.00 H new ATOM 0 HD2 PRO A 10 33.546 33.010 17.080 1.00 0.00 H new ATOM 0 HD3 PRO A 10 32.284 31.861 16.683 1.00 0.00 H new HETATM 142 N DSN A 11 30.798 37.103 15.822 1.00 0.00 N HETATM 143 CA DSN A 11 31.008 38.446 15.317 1.00 0.00 C HETATM 144 C DSN A 11 31.020 38.591 13.807 1.00 0.00 C HETATM 145 O DSN A 11 31.244 39.659 13.250 1.00 0.00 O HETATM 146 CB DSN A 11 29.919 39.357 15.869 1.00 0.00 C HETATM 147 OG DSN A 11 30.382 39.927 17.076 1.00 0.00 O HETATM 0 HG DSN A 11 29.693 40.518 17.444 1.00 0.00 H new HETATM 0 HB3 DSN A 11 29.678 40.139 15.149 1.00 0.00 H new HETATM 0 HB2 DSN A 11 29.004 38.791 16.044 1.00 0.00 H new HETATM 0 HA DSN A 11 32.009 38.719 15.652 1.00 0.00 H new TER 153 DSN A 11