USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 64 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 69 HIS : no HE2:sc= -1.05 X(o=-1.1,f=-1.4) USER MOD Single : A 75 GLN : amide:sc= -1.09 K(o=-1.1,f=-2.7!) USER MOD Single : A 77 HIS : no HD1:sc= -0.675 K(o=-0.68,f=-0.052) USER MOD ----------------------------------------------------------------- ATOM 87 N PRO A 68 2.000 -5.511 36.435 1.00 0.00 N ATOM 88 CA PRO A 68 1.185 -4.803 35.463 1.00 0.00 C ATOM 89 C PRO A 68 0.102 -5.753 34.911 1.00 0.00 C ATOM 90 O PRO A 68 -0.110 -6.837 35.442 1.00 0.00 O ATOM 91 CB PRO A 68 2.205 -4.329 34.432 1.00 0.00 C ATOM 92 CG PRO A 68 3.257 -5.444 34.394 1.00 0.00 C ATOM 93 CD PRO A 68 3.119 -6.128 35.749 1.00 0.00 C ATOM 0 HA PRO A 68 0.621 -3.956 35.853 1.00 0.00 H new ATOM 0 HB2 PRO A 68 1.744 -4.184 33.455 1.00 0.00 H new ATOM 0 HB3 PRO A 68 2.647 -3.375 34.720 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.072 -6.139 33.575 1.00 0.00 H new ATOM 0 HG3 PRO A 68 4.260 -5.042 34.250 1.00 0.00 H new ATOM 0 HD2 PRO A 68 2.950 -7.197 35.623 1.00 0.00 H new ATOM 0 HD3 PRO A 68 4.034 -6.016 36.330 1.00 0.00 H new ATOM 101 N HIS A 69 -0.601 -5.353 33.845 1.00 0.00 N ATOM 102 CA HIS A 69 -1.751 -6.072 33.311 1.00 0.00 C ATOM 103 C HIS A 69 -2.829 -6.373 34.348 1.00 0.00 C ATOM 104 O HIS A 69 -3.220 -7.493 34.651 1.00 0.00 O ATOM 105 CB HIS A 69 -1.349 -7.266 32.456 1.00 0.00 C ATOM 106 CG HIS A 69 -2.531 -7.924 31.785 1.00 0.00 C ATOM 107 ND1 HIS A 69 -2.648 -9.266 31.500 1.00 0.00 N ATOM 108 CD2 HIS A 69 -3.738 -7.336 31.506 1.00 0.00 C ATOM 109 CE1 HIS A 69 -3.897 -9.478 31.054 1.00 0.00 C ATOM 110 NE2 HIS A 69 -4.592 -8.331 31.044 1.00 0.00 N ATOM 0 H HIS A 69 -0.378 -4.505 33.324 1.00 0.00 H new ATOM 0 HA HIS A 69 -2.241 -5.381 32.625 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.639 -6.941 31.696 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -0.836 -7.998 33.079 1.00 0.00 H new ATOM 0 HD1 HIS A 69 -1.919 -9.971 31.608 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.981 -6.290 31.624 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -4.287 -10.437 30.747 1.00 0.00 H new ATOM 118 N GLY A 70 -3.442 -5.276 34.747 1.00 0.00 N ATOM 119 CA GLY A 70 -4.602 -5.220 35.618 1.00 0.00 C ATOM 120 C GLY A 70 -5.923 -5.583 34.959 1.00 0.00 C ATOM 121 O GLY A 70 -6.901 -4.902 35.254 1.00 0.00 O ATOM 0 H GLY A 70 -3.128 -4.350 34.457 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -4.437 -5.892 36.460 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -4.682 -4.212 36.026 1.00 0.00 H new ATOM 125 N GLY A 71 -5.968 -6.554 34.048 1.00 0.00 N ATOM 126 CA GLY A 71 -7.209 -7.165 33.572 1.00 0.00 C ATOM 127 C GLY A 71 -7.468 -7.041 32.071 1.00 0.00 C ATOM 128 O GLY A 71 -8.190 -7.882 31.546 1.00 0.00 O ATOM 0 H GLY A 71 -5.132 -6.944 33.613 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -7.197 -8.223 33.835 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -8.045 -6.713 34.106 1.00 0.00 H new ATOM 132 N GLY A 72 -6.876 -6.053 31.379 1.00 0.00 N ATOM 133 CA GLY A 72 -6.814 -6.109 29.910 1.00 0.00 C ATOM 134 C GLY A 72 -6.846 -4.774 29.176 1.00 0.00 C ATOM 135 O GLY A 72 -7.006 -4.766 27.962 1.00 0.00 O ATOM 0 H GLY A 72 -6.445 -5.229 31.798 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -5.900 -6.632 29.627 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -7.650 -6.713 29.556 1.00 0.00 H new ATOM 139 N TRP A 73 -6.740 -3.647 29.883 1.00 0.00 N ATOM 140 CA TRP A 73 -7.230 -2.363 29.365 1.00 0.00 C ATOM 141 C TRP A 73 -6.220 -1.244 29.640 1.00 0.00 C ATOM 142 O TRP A 73 -5.116 -1.276 29.113 1.00 0.00 O ATOM 143 CB TRP A 73 -8.634 -2.138 29.966 1.00 0.00 C ATOM 144 CG TRP A 73 -8.833 -2.737 31.315 1.00 0.00 C ATOM 145 CD1 TRP A 73 -7.948 -2.652 32.324 1.00 0.00 C ATOM 146 CD2 TRP A 73 -9.886 -3.639 31.767 1.00 0.00 C ATOM 147 NE1 TRP A 73 -8.295 -3.561 33.276 1.00 0.00 N ATOM 148 CE2 TRP A 73 -9.523 -4.142 33.046 1.00 0.00 C ATOM 149 CE3 TRP A 73 -11.094 -4.096 31.211 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -10.333 -5.035 33.763 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -11.928 -4.984 31.916 1.00 0.00 C ATOM 152 CH2 TRP A 73 -11.549 -5.449 33.189 1.00 0.00 C ATOM 0 H TRP A 73 -6.322 -3.595 30.812 1.00 0.00 H new ATOM 0 HA TRP A 73 -7.328 -2.365 28.279 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -8.821 -1.066 30.027 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -9.377 -2.553 29.285 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -7.106 -1.978 32.371 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -7.706 -3.789 34.077 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -11.387 -3.760 30.227 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -10.030 -5.397 34.734 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -12.861 -5.309 31.479 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -12.195 -6.127 33.728 1.00 0.00 H new ATOM 163 N GLY A 74 -6.543 -0.279 30.507 1.00 0.00 N ATOM 164 CA GLY A 74 -5.622 0.792 30.868 1.00 0.00 C ATOM 165 C GLY A 74 -4.388 0.249 31.589 1.00 0.00 C ATOM 166 O GLY A 74 -3.261 0.636 31.280 1.00 0.00 O ATOM 0 H GLY A 74 -7.448 -0.222 30.974 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -5.314 1.327 29.970 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -6.132 1.512 31.508 1.00 0.00 H new ATOM 170 N GLN A 75 -4.605 -0.665 32.536 1.00 0.00 N ATOM 171 CA GLN A 75 -3.588 -1.148 33.450 1.00 0.00 C ATOM 172 C GLN A 75 -2.381 -1.726 32.698 1.00 0.00 C ATOM 173 O GLN A 75 -1.246 -1.410 33.054 1.00 0.00 O ATOM 174 CB GLN A 75 -4.173 -2.136 34.454 1.00 0.00 C ATOM 175 CG GLN A 75 -5.064 -1.489 35.523 1.00 0.00 C ATOM 176 CD GLN A 75 -6.499 -1.250 35.081 1.00 0.00 C ATOM 177 OE1 GLN A 75 -6.794 -0.407 34.245 1.00 0.00 O ATOM 178 NE2 GLN A 75 -7.424 -2.063 35.548 1.00 0.00 N ATOM 0 H GLN A 75 -5.517 -1.096 32.686 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.220 -0.295 34.020 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.755 -2.884 33.915 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -3.356 -2.663 34.947 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -5.070 -2.125 36.408 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.624 -0.537 35.818 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -7.180 -2.767 36.245 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -8.384 -1.989 35.213 1.00 0.00 H new ATOM 187 N PRO A 76 -2.571 -2.582 31.675 1.00 0.00 N ATOM 188 CA PRO A 76 -1.503 -2.954 30.753 1.00 0.00 C ATOM 189 C PRO A 76 -1.121 -1.808 29.787 1.00 0.00 C ATOM 190 O PRO A 76 -1.064 -2.026 28.582 1.00 0.00 O ATOM 191 CB PRO A 76 -2.008 -4.221 30.045 1.00 0.00 C ATOM 192 CG PRO A 76 -3.524 -4.051 30.046 1.00 0.00 C ATOM 193 CD PRO A 76 -3.798 -3.306 31.348 1.00 0.00 C ATOM 0 HA PRO A 76 -0.567 -3.151 31.275 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -1.614 -4.298 29.032 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -1.705 -5.124 30.575 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -3.865 -3.484 29.180 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -4.036 -5.013 30.019 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -4.636 -2.618 31.233 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -4.063 -4.001 32.145 1.00 0.00 H new ATOM 201 N HIS A 77 -0.764 -0.619 30.296 1.00 0.00 N ATOM 202 CA HIS A 77 -0.122 0.439 29.526 1.00 0.00 C ATOM 203 C HIS A 77 -0.986 1.004 28.409 1.00 0.00 C ATOM 204 O HIS A 77 -0.672 1.007 27.223 1.00 0.00 O ATOM 205 CB HIS A 77 1.298 0.048 29.117 1.00 0.00 C ATOM 206 CG HIS A 77 2.090 1.144 28.448 1.00 0.00 C ATOM 207 ND1 HIS A 77 3.163 0.960 27.603 1.00 0.00 N ATOM 208 CD2 HIS A 77 1.831 2.487 28.499 1.00 0.00 C ATOM 209 CE1 HIS A 77 3.542 2.171 27.159 1.00 0.00 C ATOM 210 NE2 HIS A 77 2.760 3.126 27.684 1.00 0.00 N ATOM 0 H HIS A 77 -0.919 -0.369 31.273 1.00 0.00 H new ATOM 0 HA HIS A 77 -0.010 1.296 30.191 1.00 0.00 H new ATOM 0 HB2 HIS A 77 1.839 -0.281 30.004 1.00 0.00 H new ATOM 0 HB3 HIS A 77 1.244 -0.806 28.441 1.00 0.00 H new ATOM 0 HD2 HIS A 77 1.047 2.964 29.069 1.00 0.00 H new ATOM 0 HE1 HIS A 77 4.360 2.350 26.477 1.00 0.00 H new ATOM 0 HE2 HIS A 77 2.833 4.130 27.517 1.00 0.00 H new ATOM 218 N GLY A 78 -2.002 1.697 28.888 1.00 0.00 N ATOM 219 CA GLY A 78 -2.916 2.533 28.135 1.00 0.00 C ATOM 220 C GLY A 78 -2.326 3.786 27.497 1.00 0.00 C ATOM 221 O GLY A 78 -3.073 4.755 27.416 1.00 0.00 O ATOM 0 H GLY A 78 -2.225 1.689 29.883 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -3.362 1.927 27.346 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.725 2.837 28.799 1.00 0.00 H new ATOM 225 N GLY A 79 -1.042 3.848 27.129 1.00 0.00 N ATOM 226 CA GLY A 79 -0.508 4.896 26.253 1.00 0.00 C ATOM 227 C GLY A 79 0.672 5.704 26.798 1.00 0.00 C ATOM 228 O GLY A 79 1.396 6.278 25.993 1.00 0.00 O ATOM 0 H GLY A 79 -0.342 3.171 27.431 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -0.201 4.433 25.315 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -1.316 5.588 26.017 1.00 0.00 H new