USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, 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 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=-0.44) USER MOD Single : A 7 SER OG : rot 180:sc= 0 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 30.899 37.070 12.704 1.00 0.00 N HETATM 2 CA DAL A 1 31.453 36.850 11.383 1.00 0.00 C HETATM 3 CB DAL A 1 30.738 35.674 10.734 1.00 0.00 C HETATM 4 C DAL A 1 32.972 36.882 11.317 1.00 0.00 C HETATM 5 O DAL A 1 33.568 36.812 10.248 1.00 0.00 O HETATM 0 HB3 DAL A 1 30.878 34.781 11.344 1.00 0.00 H new HETATM 0 HB2 DAL A 1 29.674 35.895 10.653 1.00 0.00 H new HETATM 0 HB1 DAL A 1 31.149 35.502 9.739 1.00 0.00 H new HETATM 0 HA DAL A 1 31.242 37.711 10.749 1.00 0.00 H new HETATM 0 H DAL A 1 30.148 36.471 13.048 1.00 0.00 H new ATOM 11 N GLN A 2 33.591 37.039 12.491 1.00 0.00 N ATOM 12 CA GLN A 2 34.991 37.398 12.567 1.00 0.00 C ATOM 13 C GLN A 2 35.902 36.184 12.551 1.00 0.00 C ATOM 14 O GLN A 2 35.527 35.192 13.180 1.00 0.00 O ATOM 15 CB GLN A 2 35.222 38.307 13.778 1.00 0.00 C ATOM 16 CG GLN A 2 34.274 39.495 13.771 1.00 0.00 C ATOM 17 CD GLN A 2 34.617 40.496 14.866 1.00 0.00 C ATOM 18 OE1 GLN A 2 35.710 40.614 15.424 1.00 0.00 O ATOM 19 NE2 GLN A 2 33.625 41.305 15.247 1.00 0.00 N ATOM 0 H GLN A 2 33.136 36.921 13.396 1.00 0.00 H new ATOM 0 HA GLN A 2 35.258 37.958 11.671 1.00 0.00 H new ATOM 0 HB2 GLN A 2 35.083 37.735 14.695 1.00 0.00 H new ATOM 0 HB3 GLN A 2 36.252 38.662 13.776 1.00 0.00 H new ATOM 0 HG2 GLN A 2 34.317 39.989 12.800 1.00 0.00 H new ATOM 0 HG3 GLN A 2 33.251 39.145 13.906 1.00 0.00 H new ATOM 0 HE21 GLN A 2 32.709 41.232 14.804 1.00 0.00 H new ATOM 0 HE22 GLN A 2 33.783 41.996 15.981 1.00 0.00 H new HETATM 28 N DPR A 3 37.048 36.133 11.877 1.00 0.00 N HETATM 29 CA DPR A 3 37.901 34.959 11.770 1.00 0.00 C HETATM 30 CB DPR A 3 39.000 35.376 10.799 1.00 0.00 C HETATM 31 CG DPR A 3 39.176 36.873 11.051 1.00 0.00 C HETATM 32 CD DPR A 3 37.729 37.285 11.308 1.00 0.00 C HETATM 33 C DPR A 3 37.170 33.710 11.294 1.00 0.00 C HETATM 34 O DPR A 3 36.143 33.819 10.623 1.00 0.00 O HETATM 0 HG3 DPR A 3 39.823 37.076 11.905 1.00 0.00 H new HETATM 0 HG2 DPR A 3 39.608 37.390 10.194 1.00 0.00 H new HETATM 0 HD3 DPR A 3 37.248 37.597 10.381 1.00 0.00 H new HETATM 0 HD2 DPR A 3 37.686 38.133 11.991 1.00 0.00 H new HETATM 0 HB3 DPR A 3 39.924 34.830 10.986 1.00 0.00 H new HETATM 0 HB2 DPR A 3 38.715 35.177 9.766 1.00 0.00 H new HETATM 0 HA DPR A 3 38.286 34.668 12.747 1.00 0.00 H new HETATM 42 N DCY A 4 37.674 32.522 11.620 1.00 0.00 N HETATM 43 CA DCY A 4 37.130 31.218 11.334 1.00 0.00 C HETATM 44 C DCY A 4 38.147 30.090 11.431 1.00 0.00 C HETATM 45 O DCY A 4 39.224 30.319 11.995 1.00 0.00 O HETATM 46 CB DCY A 4 36.215 30.975 12.537 1.00 0.00 C HETATM 47 SG DCY A 4 34.912 29.724 12.363 1.00 0.00 S HETATM 0 HB3 DCY A 4 36.841 30.692 13.383 1.00 0.00 H new HETATM 0 HB2 DCY A 4 35.740 31.922 12.794 1.00 0.00 H new HETATM 0 HA DCY A 4 36.702 31.214 10.332 1.00 0.00 H new HETATM 0 H DCY A 4 38.660 32.622 11.861 1.00 0.00 H new HETATM 52 N DLY A 5 37.986 28.920 10.830 1.00 0.00 N HETATM 53 CA DLY A 5 38.896 27.830 11.156 1.00 0.00 C HETATM 54 C DLY A 5 38.714 27.447 12.612 1.00 0.00 C HETATM 55 O DLY A 5 37.603 27.087 12.997 1.00 0.00 O HETATM 56 CB DLY A 5 38.645 26.571 10.336 1.00 0.00 C HETATM 57 CG DLY A 5 39.481 25.328 10.623 1.00 0.00 C HETATM 58 CD DLY A 5 39.250 24.136 9.701 1.00 0.00 C HETATM 59 CE DLY A 5 40.307 23.071 9.999 1.00 0.00 C HETATM 60 NZ DLY A 5 40.391 22.735 11.427 1.00 0.00 N HETATM 0 HZ2 DLY A 5 41.061 22.036 11.748 1.00 0.00 H new HETATM 0 HZ1 DLY A 5 39.779 23.201 12.097 1.00 0.00 H new HETATM 0 HG3 DLY A 5 40.534 25.603 10.570 1.00 0.00 H new HETATM 0 HG2 DLY A 5 39.285 25.012 11.648 1.00 0.00 H new HETATM 0 HE3 DLY A 5 40.078 22.169 9.431 1.00 0.00 H new HETATM 0 HE2 DLY A 5 41.279 23.425 9.656 1.00 0.00 H new HETATM 0 HD3 DLY A 5 38.250 23.729 9.854 1.00 0.00 H new HETATM 0 HD2 DLY A 5 39.312 24.448 8.658 1.00 0.00 H new HETATM 0 HB3 DLY A 5 37.597 26.300 10.461 1.00 0.00 H new HETATM 0 HB2 DLY A 5 38.785 26.828 9.286 1.00 0.00 H new HETATM 0 HA DLY A 5 39.900 28.195 10.937 1.00 0.00 H new ATOM 74 N ASP A 6 39.744 27.647 13.450 1.00 0.00 N ATOM 75 CA ASP A 6 39.687 27.449 14.883 1.00 0.00 C ATOM 76 C ASP A 6 40.200 28.635 15.680 1.00 0.00 C ATOM 77 O ASP A 6 40.626 28.544 16.823 1.00 0.00 O ATOM 78 CB ASP A 6 40.424 26.150 15.190 1.00 0.00 C ATOM 79 CG ASP A 6 39.933 24.895 14.484 1.00 0.00 C ATOM 80 OD1 ASP A 6 38.835 24.407 14.825 1.00 0.00 O ATOM 81 OD2 ASP A 6 40.578 24.369 13.551 1.00 0.00 O ATOM 0 H ASP A 6 40.659 27.960 13.127 1.00 0.00 H new ATOM 0 HA ASP A 6 38.648 27.369 15.201 1.00 0.00 H new ATOM 0 HB2 ASP A 6 41.476 26.290 14.940 1.00 0.00 H new ATOM 0 HB3 ASP A 6 40.372 25.977 16.265 1.00 0.00 H new ATOM 86 N SER A 7 40.025 29.791 15.024 1.00 0.00 N ATOM 87 CA SER A 7 40.409 31.137 15.393 1.00 0.00 C ATOM 88 C SER A 7 39.297 32.050 14.905 1.00 0.00 C ATOM 89 O SER A 7 39.373 32.641 13.825 1.00 0.00 O ATOM 90 CB SER A 7 41.818 31.488 14.915 1.00 0.00 C ATOM 91 OG SER A 7 42.746 30.502 15.326 1.00 0.00 O ATOM 0 H SER A 7 39.555 29.791 14.119 1.00 0.00 H new ATOM 0 HA SER A 7 40.501 31.258 16.472 1.00 0.00 H new ATOM 0 HB2 SER A 7 41.828 31.573 13.828 1.00 0.00 H new ATOM 0 HB3 SER A 7 42.111 32.459 15.314 1.00 0.00 H new ATOM 0 HG SER A 7 43.641 30.743 15.009 1.00 0.00 H new HETATM 97 N DTY A 8 38.216 32.160 15.678 1.00 0.00 N HETATM 98 CA DTY A 8 37.118 33.080 15.465 1.00 0.00 C HETATM 99 C DTY A 8 35.745 32.459 15.638 1.00 0.00 C HETATM 100 O DTY A 8 35.701 31.355 16.179 1.00 0.00 O HETATM 101 CB DTY A 8 37.404 34.248 16.407 1.00 0.00 C HETATM 102 CG DTY A 8 38.495 35.213 16.002 1.00 0.00 C HETATM 103 CD1 DTY A 8 39.787 34.994 16.499 1.00 0.00 C HETATM 104 CD2 DTY A 8 38.181 36.451 15.418 1.00 0.00 C HETATM 105 CE1 DTY A 8 40.868 35.814 16.163 1.00 0.00 C HETATM 106 CE2 DTY A 8 39.238 37.336 15.175 1.00 0.00 C HETATM 107 CZ DTY A 8 40.571 37.026 15.507 1.00 0.00 C HETATM 108 OH DTY A 8 41.552 37.952 15.302 1.00 0.00 O HETATM 0 HH DTY A 8 41.177 38.728 14.835 1.00 0.00 H new HETATM 0 HE2 DTY A 8 39.022 38.299 14.713 1.00 0.00 H new HETATM 0 HE1 DTY A 8 41.894 35.529 16.397 1.00 0.00 H new HETATM 0 HD2 DTY A 8 37.154 36.713 15.164 1.00 0.00 H new HETATM 0 HD1 DTY A 8 39.955 34.153 17.172 1.00 0.00 H new HETATM 0 HB3 DTY A 8 36.481 34.815 16.532 1.00 0.00 H new HETATM 0 HB2 DTY A 8 37.661 33.839 17.384 1.00 0.00 H new HETATM 0 HA DTY A 8 37.070 33.411 14.428 1.00 0.00 H new HETATM 0 H DTY A 8 38.027 31.188 15.922 1.00 0.00 H new HETATM 118 N DCY A 9 34.701 33.064 15.061 1.00 0.00 N HETATM 119 CA DCY A 9 33.313 32.645 15.094 1.00 0.00 C HETATM 120 C DCY A 9 32.304 33.790 15.166 1.00 0.00 C HETATM 121 O DCY A 9 31.668 34.044 14.151 1.00 0.00 O HETATM 122 CB DCY A 9 33.105 31.735 13.885 1.00 0.00 C HETATM 123 SG DCY A 9 33.839 30.094 14.059 1.00 0.00 S HETATM 0 HB3 DCY A 9 32.035 31.625 13.707 1.00 0.00 H new HETATM 0 HB2 DCY A 9 33.527 32.218 13.004 1.00 0.00 H new HETATM 0 HA DCY A 9 33.119 32.109 16.023 1.00 0.00 H new HETATM 0 H DCY A 9 34.935 34.057 15.086 1.00 0.00 H new ATOM 128 N PRO A 10 32.084 34.301 16.383 1.00 0.00 N ATOM 129 CA PRO A 10 31.136 35.341 16.730 1.00 0.00 C ATOM 130 C PRO A 10 31.287 36.539 15.803 1.00 0.00 C ATOM 131 O PRO A 10 32.396 36.972 15.513 1.00 0.00 O ATOM 132 CB PRO A 10 31.383 35.686 18.193 1.00 0.00 C ATOM 133 CG PRO A 10 31.873 34.360 18.760 1.00 0.00 C ATOM 134 CD PRO A 10 32.722 33.841 17.599 1.00 0.00 C ATOM 0 HA PRO A 10 30.106 35.008 16.604 1.00 0.00 H new ATOM 0 HB2 PRO A 10 32.126 36.476 18.305 1.00 0.00 H new ATOM 0 HB3 PRO A 10 30.475 36.030 18.689 1.00 0.00 H new ATOM 0 HG2 PRO A 10 32.457 34.492 19.671 1.00 0.00 H new ATOM 0 HG3 PRO A 10 31.051 33.687 19.003 1.00 0.00 H new ATOM 0 HD2 PRO A 10 33.743 34.217 17.667 1.00 0.00 H new ATOM 0 HD3 PRO A 10 32.781 32.753 17.618 1.00 0.00 H new HETATM 142 N DSN A 11 30.170 37.126 15.368 1.00 0.00 N HETATM 143 CA DSN A 11 30.136 38.370 14.625 1.00 0.00 C HETATM 144 C DSN A 11 30.581 38.277 13.175 1.00 0.00 C HETATM 145 O DSN A 11 30.728 39.287 12.482 1.00 0.00 O HETATM 146 CB DSN A 11 28.775 39.060 14.724 1.00 0.00 C HETATM 147 OG DSN A 11 28.669 39.567 16.043 1.00 0.00 O HETATM 0 HG DSN A 11 27.807 40.021 16.151 1.00 0.00 H new HETATM 0 HB3 DSN A 11 28.695 39.864 13.993 1.00 0.00 H new HETATM 0 HB2 DSN A 11 27.969 38.357 14.514 1.00 0.00 H new HETATM 0 HA DSN A 11 30.889 38.984 15.119 1.00 0.00 H new TER 153 DSN A 11