USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=2 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= -0.99 K(o=-0.99,f=-1.7) USER MOD Single : A 75 GLN : amide:sc= 0.876 K(o=0.88,f=-0.76) USER MOD Single : A 77 HIS : no HE2:sc= -2.59! C(o=-2.6!,f=-6.2!) USER MOD ----------------------------------------------------------------- ATOM 87 N PRO A 68 2.151 -5.424 35.361 1.00 0.00 N ATOM 88 CA PRO A 68 2.633 -5.055 34.055 1.00 0.00 C ATOM 89 C PRO A 68 1.700 -5.592 32.971 1.00 0.00 C ATOM 90 O PRO A 68 1.853 -6.723 32.513 1.00 0.00 O ATOM 91 CB PRO A 68 4.074 -5.565 33.992 1.00 0.00 C ATOM 92 CG PRO A 68 4.085 -6.734 34.964 1.00 0.00 C ATOM 93 CD PRO A 68 3.102 -6.275 36.026 1.00 0.00 C ATOM 0 HA PRO A 68 2.637 -3.980 33.877 1.00 0.00 H new ATOM 0 HB2 PRO A 68 4.344 -5.880 32.984 1.00 0.00 H new ATOM 0 HB3 PRO A 68 4.785 -4.793 34.286 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.767 -7.662 34.489 1.00 0.00 H new ATOM 0 HG3 PRO A 68 5.078 -6.911 35.377 1.00 0.00 H new ATOM 0 HD2 PRO A 68 2.604 -7.127 36.488 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.615 -5.736 36.822 1.00 0.00 H new ATOM 101 N HIS A 69 0.721 -4.773 32.576 1.00 0.00 N ATOM 102 CA HIS A 69 -0.329 -5.061 31.608 1.00 0.00 C ATOM 103 C HIS A 69 -1.363 -6.039 32.165 1.00 0.00 C ATOM 104 O HIS A 69 -2.541 -5.679 32.271 1.00 0.00 O ATOM 105 CB HIS A 69 0.259 -5.468 30.245 1.00 0.00 C ATOM 106 CG HIS A 69 -0.739 -5.551 29.122 1.00 0.00 C ATOM 107 ND1 HIS A 69 -0.480 -6.085 27.877 1.00 0.00 N ATOM 108 CD2 HIS A 69 -2.042 -5.131 29.137 1.00 0.00 C ATOM 109 CE1 HIS A 69 -1.607 -5.987 27.152 1.00 0.00 C ATOM 110 NE2 HIS A 69 -2.573 -5.410 27.878 1.00 0.00 N ATOM 0 H HIS A 69 0.640 -3.829 32.953 1.00 0.00 H new ATOM 0 HA HIS A 69 -0.884 -4.141 31.421 1.00 0.00 H new ATOM 0 HB2 HIS A 69 1.033 -4.751 29.971 1.00 0.00 H new ATOM 0 HB3 HIS A 69 0.746 -6.437 30.351 1.00 0.00 H new ATOM 0 HD1 HIS A 69 0.406 -6.482 27.564 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -2.560 -4.671 29.966 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -1.718 -6.324 26.132 1.00 0.00 H new ATOM 118 N GLY A 70 -0.968 -7.264 32.499 1.00 0.00 N ATOM 119 CA GLY A 70 -1.821 -8.256 33.140 1.00 0.00 C ATOM 120 C GLY A 70 -2.836 -8.919 32.209 1.00 0.00 C ATOM 121 O GLY A 70 -3.070 -10.115 32.337 1.00 0.00 O ATOM 0 H GLY A 70 -0.021 -7.602 32.326 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -1.190 -9.029 33.578 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -2.357 -7.779 33.960 1.00 0.00 H new ATOM 125 N GLY A 71 -3.465 -8.154 31.315 1.00 0.00 N ATOM 126 CA GLY A 71 -4.604 -8.598 30.525 1.00 0.00 C ATOM 127 C GLY A 71 -5.349 -7.464 29.817 1.00 0.00 C ATOM 128 O GLY A 71 -6.176 -7.767 28.964 1.00 0.00 O ATOM 0 H GLY A 71 -3.188 -7.192 31.120 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -4.259 -9.314 29.779 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -5.301 -9.126 31.176 1.00 0.00 H new ATOM 132 N GLY A 72 -5.055 -6.184 30.103 1.00 0.00 N ATOM 133 CA GLY A 72 -5.491 -5.091 29.214 1.00 0.00 C ATOM 134 C GLY A 72 -6.549 -4.192 29.832 1.00 0.00 C ATOM 135 O GLY A 72 -7.547 -3.853 29.201 1.00 0.00 O ATOM 0 H GLY A 72 -4.529 -5.884 30.924 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -4.625 -4.487 28.943 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -5.883 -5.518 28.291 1.00 0.00 H new ATOM 139 N TRP A 73 -6.361 -3.863 31.106 1.00 0.00 N ATOM 140 CA TRP A 73 -7.424 -3.433 31.998 1.00 0.00 C ATOM 141 C TRP A 73 -6.939 -2.256 32.858 1.00 0.00 C ATOM 142 O TRP A 73 -6.362 -1.316 32.321 1.00 0.00 O ATOM 143 CB TRP A 73 -7.893 -4.693 32.748 1.00 0.00 C ATOM 144 CG TRP A 73 -6.874 -5.702 33.154 1.00 0.00 C ATOM 145 CD1 TRP A 73 -5.588 -5.462 33.460 1.00 0.00 C ATOM 146 CD2 TRP A 73 -7.043 -7.143 33.253 1.00 0.00 C ATOM 147 NE1 TRP A 73 -4.978 -6.640 33.806 1.00 0.00 N ATOM 148 CE2 TRP A 73 -5.835 -7.715 33.734 1.00 0.00 C ATOM 149 CE3 TRP A 73 -8.096 -8.020 32.953 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -5.702 -9.087 33.989 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -7.979 -9.405 33.183 1.00 0.00 C ATOM 152 CH2 TRP A 73 -6.786 -9.936 33.708 1.00 0.00 C ATOM 0 H TRP A 73 -5.445 -3.890 31.553 1.00 0.00 H new ATOM 0 HA TRP A 73 -8.297 -3.024 31.489 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -8.414 -4.368 33.649 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -8.627 -5.198 32.120 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -5.110 -4.494 33.437 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -4.000 -6.712 34.085 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -9.012 -7.627 32.538 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -4.783 -9.484 34.394 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -8.807 -10.061 32.956 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -6.704 -10.996 33.895 1.00 0.00 H new ATOM 163 N GLY A 74 -7.149 -2.285 34.179 1.00 0.00 N ATOM 164 CA GLY A 74 -6.766 -1.211 35.096 1.00 0.00 C ATOM 165 C GLY A 74 -5.401 -1.417 35.758 1.00 0.00 C ATOM 166 O GLY A 74 -4.992 -0.581 36.551 1.00 0.00 O ATOM 0 H GLY A 74 -7.599 -3.072 34.647 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -6.755 -0.267 34.550 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -7.526 -1.122 35.873 1.00 0.00 H new ATOM 170 N GLN A 75 -4.715 -2.525 35.454 1.00 0.00 N ATOM 171 CA GLN A 75 -3.362 -2.814 35.907 1.00 0.00 C ATOM 172 C GLN A 75 -2.331 -1.908 35.207 1.00 0.00 C ATOM 173 O GLN A 75 -1.471 -1.393 35.916 1.00 0.00 O ATOM 174 CB GLN A 75 -3.083 -4.312 35.690 1.00 0.00 C ATOM 175 CG GLN A 75 -3.677 -5.260 36.744 1.00 0.00 C ATOM 176 CD GLN A 75 -5.107 -4.935 37.169 1.00 0.00 C ATOM 177 OE1 GLN A 75 -5.338 -4.313 38.193 1.00 0.00 O ATOM 178 NE2 GLN A 75 -6.104 -5.320 36.390 1.00 0.00 N ATOM 0 H GLN A 75 -5.104 -3.264 34.868 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.269 -2.595 36.971 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.471 -4.597 34.712 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.004 -4.461 35.661 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -3.652 -6.277 36.352 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.038 -5.243 37.627 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -5.911 -5.840 35.534 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -7.066 -5.097 36.645 1.00 0.00 H new ATOM 187 N PRO A 76 -2.376 -1.716 33.868 1.00 0.00 N ATOM 188 CA PRO A 76 -1.507 -0.790 33.149 1.00 0.00 C ATOM 189 C PRO A 76 -2.007 0.656 33.346 1.00 0.00 C ATOM 190 O PRO A 76 -2.182 1.096 34.479 1.00 0.00 O ATOM 191 CB PRO A 76 -1.518 -1.311 31.703 1.00 0.00 C ATOM 192 CG PRO A 76 -2.909 -1.897 31.533 1.00 0.00 C ATOM 193 CD PRO A 76 -3.272 -2.372 32.927 1.00 0.00 C ATOM 0 HA PRO A 76 -0.478 -0.750 33.505 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -1.333 -0.509 30.989 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -0.746 -2.064 31.544 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -3.615 -1.152 31.167 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -2.913 -2.718 30.816 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -4.310 -2.129 33.155 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -3.175 -3.455 32.999 1.00 0.00 H new ATOM 201 N HIS A 77 -2.242 1.421 32.265 1.00 0.00 N ATOM 202 CA HIS A 77 -2.488 2.855 32.326 1.00 0.00 C ATOM 203 C HIS A 77 -1.330 3.605 33.022 1.00 0.00 C ATOM 204 O HIS A 77 -0.278 3.030 33.298 1.00 0.00 O ATOM 205 CB HIS A 77 -3.906 3.130 32.869 1.00 0.00 C ATOM 206 CG HIS A 77 -4.337 4.566 32.735 1.00 0.00 C ATOM 207 ND1 HIS A 77 -4.930 5.331 33.716 1.00 0.00 N ATOM 208 CD2 HIS A 77 -4.024 5.393 31.690 1.00 0.00 C ATOM 209 CE1 HIS A 77 -4.971 6.600 33.270 1.00 0.00 C ATOM 210 NE2 HIS A 77 -4.384 6.681 32.065 1.00 0.00 N ATOM 0 H HIS A 77 -2.265 1.046 31.317 1.00 0.00 H new ATOM 0 HA HIS A 77 -2.487 3.279 31.322 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.617 2.496 32.340 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -3.945 2.845 33.920 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -5.275 4.996 34.616 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -3.580 5.099 30.750 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -5.411 7.430 33.802 1.00 0.00 H new ATOM 218 N GLY A 78 -1.425 4.931 33.154 1.00 0.00 N ATOM 219 CA GLY A 78 -0.267 5.770 33.428 1.00 0.00 C ATOM 220 C GLY A 78 -0.376 7.209 32.941 1.00 0.00 C ATOM 221 O GLY A 78 0.649 7.878 32.920 1.00 0.00 O ATOM 0 H GLY A 78 -2.302 5.445 33.074 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -0.093 5.780 34.504 1.00 0.00 H new ATOM 0 HA3 GLY A 78 0.609 5.313 32.968 1.00 0.00 H new ATOM 225 N GLY A 79 -1.542 7.676 32.486 1.00 0.00 N ATOM 226 CA GLY A 79 -1.767 9.060 32.084 1.00 0.00 C ATOM 227 C GLY A 79 -2.732 9.130 30.909 1.00 0.00 C ATOM 228 O GLY A 79 -3.772 9.770 31.020 1.00 0.00 O ATOM 0 H GLY A 79 -2.370 7.088 32.386 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -2.168 9.627 32.924 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -0.819 9.523 31.810 1.00 0.00 H new