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=-0.00297 K(o=-0.003,f=-1) USER MOD Single : A 7 SER OG : rot 8:sc= 1.16 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 30.780 37.266 12.725 1.00 0.00 N HETATM 2 CA DAL A 1 31.257 36.859 11.421 1.00 0.00 C HETATM 3 CB DAL A 1 30.739 35.427 11.265 1.00 0.00 C HETATM 4 C DAL A 1 32.747 37.047 11.204 1.00 0.00 C HETATM 5 O DAL A 1 33.271 37.299 10.122 1.00 0.00 O HETATM 0 HB3 DAL A 1 31.145 34.804 12.062 1.00 0.00 H new HETATM 0 HB2 DAL A 1 29.650 35.426 11.322 1.00 0.00 H new HETATM 0 HB1 DAL A 1 31.052 35.030 10.299 1.00 0.00 H new HETATM 0 HA DAL A 1 30.877 37.501 10.626 1.00 0.00 H new HETATM 0 H DAL A 1 30.231 36.620 13.292 1.00 0.00 H new ATOM 11 N GLN A 2 33.476 36.982 12.322 1.00 0.00 N ATOM 12 CA GLN A 2 34.898 37.251 12.297 1.00 0.00 C ATOM 13 C GLN A 2 35.709 35.969 12.360 1.00 0.00 C ATOM 14 O GLN A 2 35.451 35.097 13.199 1.00 0.00 O ATOM 15 CB GLN A 2 35.320 38.158 13.463 1.00 0.00 C ATOM 16 CG GLN A 2 35.206 39.651 13.210 1.00 0.00 C ATOM 17 CD GLN A 2 35.433 40.430 14.489 1.00 0.00 C ATOM 18 OE1 GLN A 2 35.428 39.917 15.608 1.00 0.00 O ATOM 19 NE2 GLN A 2 35.855 41.690 14.313 1.00 0.00 N ATOM 0 H GLN A 2 33.101 36.747 13.241 1.00 0.00 H new ATOM 0 HA GLN A 2 35.098 37.759 11.353 1.00 0.00 H new ATOM 0 HB2 GLN A 2 34.712 37.908 14.332 1.00 0.00 H new ATOM 0 HB3 GLN A 2 36.354 37.930 13.721 1.00 0.00 H new ATOM 0 HG2 GLN A 2 35.936 39.954 12.459 1.00 0.00 H new ATOM 0 HG3 GLN A 2 34.220 39.882 12.808 1.00 0.00 H new ATOM 0 HE21 GLN A 2 35.854 42.103 13.380 1.00 0.00 H new ATOM 0 HE22 GLN A 2 36.177 42.236 15.112 1.00 0.00 H new HETATM 28 N DPR A 3 36.781 35.837 11.574 1.00 0.00 N HETATM 29 CA DPR A 3 37.659 34.678 11.553 1.00 0.00 C HETATM 30 CB DPR A 3 38.839 35.045 10.658 1.00 0.00 C HETATM 31 CG DPR A 3 38.842 36.567 10.559 1.00 0.00 C HETATM 32 CD DPR A 3 37.355 36.840 10.711 1.00 0.00 C HETATM 33 C DPR A 3 37.020 33.350 11.207 1.00 0.00 C HETATM 34 O DPR A 3 36.225 33.309 10.266 1.00 0.00 O HETATM 0 HG3 DPR A 3 39.435 37.035 11.345 1.00 0.00 H new HETATM 0 HG2 DPR A 3 39.237 36.923 9.607 1.00 0.00 H new HETATM 0 HD3 DPR A 3 36.867 36.822 9.736 1.00 0.00 H new HETATM 0 HD2 DPR A 3 37.195 37.834 11.130 1.00 0.00 H new HETATM 0 HB3 DPR A 3 39.776 34.681 11.080 1.00 0.00 H new HETATM 0 HB2 DPR A 3 38.736 34.591 9.672 1.00 0.00 H new HETATM 0 HA DPR A 3 37.981 34.474 12.574 1.00 0.00 H new HETATM 42 N DCY A 4 37.417 32.275 11.900 1.00 0.00 N HETATM 43 CA DCY A 4 37.006 30.915 11.614 1.00 0.00 C HETATM 44 C DCY A 4 38.216 29.998 11.690 1.00 0.00 C HETATM 45 O DCY A 4 39.138 30.289 12.448 1.00 0.00 O HETATM 46 CB DCY A 4 35.855 30.508 12.539 1.00 0.00 C HETATM 47 SG DCY A 4 34.304 31.114 11.824 1.00 0.00 S HETATM 0 HB3 DCY A 4 35.823 29.424 12.650 1.00 0.00 H new HETATM 0 HB2 DCY A 4 36.003 30.926 13.535 1.00 0.00 H new HETATM 0 HA DCY A 4 36.615 30.832 10.600 1.00 0.00 H new HETATM 0 H DCY A 4 38.394 32.479 12.108 1.00 0.00 H new HETATM 52 N DLY A 5 38.321 28.906 10.930 1.00 0.00 N HETATM 53 CA DLY A 5 39.513 28.095 10.871 1.00 0.00 C HETATM 54 C DLY A 5 39.632 27.508 12.279 1.00 0.00 C HETATM 55 O DLY A 5 38.741 26.765 12.684 1.00 0.00 O HETATM 56 CB DLY A 5 39.324 27.025 9.790 1.00 0.00 C HETATM 57 CG DLY A 5 40.675 26.330 9.640 1.00 0.00 C HETATM 58 CD DLY A 5 40.520 25.105 8.741 1.00 0.00 C HETATM 59 CE DLY A 5 41.770 24.230 8.618 1.00 0.00 C HETATM 60 NZ DLY A 5 42.922 25.061 8.252 1.00 0.00 N HETATM 0 HZ2 DLY A 5 43.840 24.634 8.128 1.00 0.00 H new HETATM 0 HZ1 DLY A 5 42.805 26.066 8.121 1.00 0.00 H new HETATM 0 HG3 DLY A 5 41.405 27.018 9.213 1.00 0.00 H new HETATM 0 HG2 DLY A 5 41.053 26.031 10.618 1.00 0.00 H new HETATM 0 HE3 DLY A 5 41.963 23.720 9.562 1.00 0.00 H new HETATM 0 HE2 DLY A 5 41.612 23.458 7.865 1.00 0.00 H new HETATM 0 HD3 DLY A 5 39.703 24.493 9.124 1.00 0.00 H new HETATM 0 HD2 DLY A 5 40.229 25.439 7.745 1.00 0.00 H new HETATM 0 HB3 DLY A 5 38.550 26.314 10.077 1.00 0.00 H new HETATM 0 HB2 DLY A 5 39.010 27.474 8.848 1.00 0.00 H new HETATM 0 HA DLY A 5 40.421 28.636 10.605 1.00 0.00 H new ATOM 74 N ASP A 6 40.661 27.849 13.056 1.00 0.00 N ATOM 75 CA ASP A 6 40.768 27.403 14.435 1.00 0.00 C ATOM 76 C ASP A 6 40.571 28.431 15.535 1.00 0.00 C ATOM 77 O ASP A 6 40.851 28.171 16.705 1.00 0.00 O ATOM 78 CB ASP A 6 41.973 26.487 14.636 1.00 0.00 C ATOM 79 CG ASP A 6 43.295 27.137 14.246 1.00 0.00 C ATOM 80 OD1 ASP A 6 44.310 26.410 14.264 1.00 0.00 O ATOM 81 OD2 ASP A 6 43.362 28.319 13.855 1.00 0.00 O ATOM 0 H ASP A 6 41.434 28.437 12.746 1.00 0.00 H new ATOM 0 HA ASP A 6 39.864 26.811 14.578 1.00 0.00 H new ATOM 0 HB2 ASP A 6 42.020 26.184 15.682 1.00 0.00 H new ATOM 0 HB3 ASP A 6 41.834 25.580 14.047 1.00 0.00 H new ATOM 86 N SER A 7 40.043 29.606 15.179 1.00 0.00 N ATOM 87 CA SER A 7 39.694 30.726 16.029 1.00 0.00 C ATOM 88 C SER A 7 38.788 31.722 15.331 1.00 0.00 C ATOM 89 O SER A 7 39.207 32.284 14.322 1.00 0.00 O ATOM 90 CB SER A 7 40.921 31.429 16.625 1.00 0.00 C ATOM 91 OG SER A 7 41.502 30.573 17.591 1.00 0.00 O ATOM 0 H SER A 7 39.834 29.805 14.201 1.00 0.00 H new ATOM 0 HA SER A 7 39.135 30.295 16.860 1.00 0.00 H new ATOM 0 HB2 SER A 7 41.642 31.661 15.842 1.00 0.00 H new ATOM 0 HB3 SER A 7 40.631 32.375 17.082 1.00 0.00 H new ATOM 0 HG SER A 7 41.069 29.695 17.553 1.00 0.00 H new HETATM 97 N DTY A 8 37.643 32.053 15.928 1.00 0.00 N HETATM 98 CA DTY A 8 36.679 33.016 15.413 1.00 0.00 C HETATM 99 C DTY A 8 35.260 32.511 15.588 1.00 0.00 C HETATM 100 O DTY A 8 34.947 31.576 16.329 1.00 0.00 O HETATM 101 CB DTY A 8 36.943 34.378 16.044 1.00 0.00 C HETATM 102 CG DTY A 8 38.293 35.047 15.892 1.00 0.00 C HETATM 103 CD1 DTY A 8 38.420 36.029 14.907 1.00 0.00 C HETATM 104 CD2 DTY A 8 39.348 34.698 16.740 1.00 0.00 C HETATM 105 CE1 DTY A 8 39.631 36.721 14.723 1.00 0.00 C HETATM 106 CE2 DTY A 8 40.530 35.448 16.665 1.00 0.00 C HETATM 107 CZ DTY A 8 40.599 36.488 15.711 1.00 0.00 C HETATM 108 OH DTY A 8 41.693 37.308 15.734 1.00 0.00 O HETATM 0 HH DTY A 8 42.286 37.042 16.467 1.00 0.00 H new HETATM 0 HE2 DTY A 8 41.372 35.235 17.324 1.00 0.00 H new HETATM 0 HE1 DTY A 8 39.804 37.387 13.878 1.00 0.00 H new HETATM 0 HD2 DTY A 8 39.254 33.867 17.439 1.00 0.00 H new HETATM 0 HD1 DTY A 8 37.567 36.263 14.270 1.00 0.00 H new HETATM 0 HB3 DTY A 8 36.196 35.066 15.648 1.00 0.00 H new HETATM 0 HB2 DTY A 8 36.751 34.280 17.112 1.00 0.00 H new HETATM 0 HA DTY A 8 36.802 33.138 14.337 1.00 0.00 H new HETATM 0 H DTY A 8 37.319 31.177 16.337 1.00 0.00 H new HETATM 118 N DCY A 9 34.256 33.119 14.949 1.00 0.00 N HETATM 119 CA DCY A 9 32.840 32.810 15.075 1.00 0.00 C HETATM 120 C DCY A 9 31.986 33.996 15.489 1.00 0.00 C HETATM 121 O DCY A 9 31.141 34.444 14.713 1.00 0.00 O HETATM 122 CB DCY A 9 32.327 32.051 13.851 1.00 0.00 C HETATM 123 SG DCY A 9 32.930 30.479 13.192 1.00 0.00 S HETATM 0 HB3 DCY A 9 31.264 31.894 14.037 1.00 0.00 H new HETATM 0 HB2 DCY A 9 32.405 32.756 13.024 1.00 0.00 H new HETATM 0 HA DCY A 9 32.736 32.128 15.919 1.00 0.00 H new ATOM 128 N PRO A 10 32.115 34.594 16.670 1.00 0.00 N ATOM 129 CA PRO A 10 31.399 35.818 16.992 1.00 0.00 C ATOM 130 C PRO A 10 31.612 36.919 15.968 1.00 0.00 C ATOM 131 O PRO A 10 32.781 37.221 15.747 1.00 0.00 O ATOM 132 CB PRO A 10 31.947 36.189 18.364 1.00 0.00 C ATOM 133 CG PRO A 10 32.363 34.875 19.024 1.00 0.00 C ATOM 134 CD PRO A 10 32.906 34.147 17.794 1.00 0.00 C ATOM 0 HA PRO A 10 30.318 35.680 16.987 1.00 0.00 H new ATOM 0 HB2 PRO A 10 32.797 36.866 18.274 1.00 0.00 H new ATOM 0 HB3 PRO A 10 31.192 36.702 18.959 1.00 0.00 H new ATOM 0 HG2 PRO A 10 33.118 35.014 19.798 1.00 0.00 H new ATOM 0 HG3 PRO A 10 31.525 34.353 19.486 1.00 0.00 H new ATOM 0 HD2 PRO A 10 33.961 34.376 17.642 1.00 0.00 H new ATOM 0 HD3 PRO A 10 32.829 33.067 17.917 1.00 0.00 H new HETATM 142 N DSN A 11 30.508 37.480 15.467 1.00 0.00 N HETATM 143 CA DSN A 11 30.456 38.709 14.700 1.00 0.00 C HETATM 144 C DSN A 11 30.818 38.504 13.231 1.00 0.00 C HETATM 145 O DSN A 11 31.108 39.524 12.607 1.00 0.00 O HETATM 146 CB DSN A 11 29.101 39.361 14.919 1.00 0.00 C HETATM 147 OG DSN A 11 28.923 39.582 16.302 1.00 0.00 O HETATM 0 HG DSN A 11 28.052 40.004 16.456 1.00 0.00 H new HETATM 0 HB3 DSN A 11 29.043 40.304 14.375 1.00 0.00 H new HETATM 0 HB2 DSN A 11 28.307 38.721 14.533 1.00 0.00 H new HETATM 0 HA DSN A 11 31.224 39.395 15.058 1.00 0.00 H new TER 153 DSN A 11