USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 83 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 173 CYS SG : rot 180:sc= -2.86! USER MOD Single : A 174 SER OG : rot 180:sc= 0 USER MOD Single : A 175 THR OG1 : rot 180:sc= 0 USER MOD Single : A 179 ASN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 184 SER OG : rot 104:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.617 -0.048 1.205 1.00 0.00 N ATOM 32 CA CYS A 173 -1.673 0.685 0.457 1.00 0.00 C ATOM 33 C CYS A 173 -3.108 0.659 1.088 1.00 0.00 C ATOM 34 O CYS A 173 -3.809 1.675 1.046 1.00 0.00 O ATOM 35 CB CYS A 173 -1.544 0.244 -1.003 1.00 0.00 C ATOM 36 SG CYS A 173 -0.661 1.464 -1.978 1.00 0.00 S ATOM 0 HA CYS A 173 -1.510 1.761 0.522 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.021 -0.711 -1.052 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.536 0.086 -1.426 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.570 1.053 -3.208 1.00 0.00 H new ATOM 41 N SER A 174 -3.509 -0.461 1.720 1.00 0.00 N ATOM 42 CA SER A 174 -4.715 -0.502 2.601 1.00 0.00 C ATOM 43 C SER A 174 -4.746 0.479 3.827 1.00 0.00 C ATOM 44 O SER A 174 -5.819 0.792 4.344 1.00 0.00 O ATOM 45 CB SER A 174 -4.927 -1.958 3.073 1.00 0.00 C ATOM 46 OG SER A 174 -3.818 -2.452 3.836 1.00 0.00 O ATOM 0 H SER A 174 -3.022 -1.354 1.643 1.00 0.00 H new ATOM 0 HA SER A 174 -5.532 -0.138 1.978 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.833 -2.013 3.676 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.082 -2.599 2.205 1.00 0.00 H new ATOM 0 HG SER A 174 -3.997 -3.374 4.114 1.00 0.00 H new ATOM 52 N THR A 175 -3.574 0.952 4.265 1.00 0.00 N ATOM 53 CA THR A 175 -3.405 1.927 5.381 1.00 0.00 C ATOM 54 C THR A 175 -3.095 3.401 4.919 1.00 0.00 C ATOM 55 O THR A 175 -3.307 4.335 5.695 1.00 0.00 O ATOM 56 CB THR A 175 -2.354 1.358 6.386 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.030 1.365 5.851 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.655 -0.081 6.856 1.00 0.00 C ATOM 0 H THR A 175 -2.686 0.668 3.851 1.00 0.00 H new ATOM 0 HA THR A 175 -4.365 2.032 5.886 1.00 0.00 H new ATOM 0 HB THR A 175 -2.425 2.032 7.240 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.407 1.002 6.515 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.881 -0.406 7.551 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.624 -0.106 7.354 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.672 -0.749 5.995 1.00 0.00 H new ATOM 66 N CYS A 176 -2.603 3.630 3.679 1.00 0.00 N ATOM 67 CA CYS A 176 -2.424 4.977 3.083 1.00 0.00 C ATOM 68 C CYS A 176 -3.784 5.676 2.733 1.00 0.00 C ATOM 69 O CYS A 176 -3.941 6.879 2.947 1.00 0.00 O ATOM 70 CB CYS A 176 -1.482 4.702 1.889 1.00 0.00 C ATOM 71 SG CYS A 176 0.103 4.109 2.510 1.00 0.00 S ATOM 0 H CYS A 176 -2.315 2.876 3.056 1.00 0.00 H new ATOM 0 HA CYS A 176 -1.991 5.710 3.763 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.926 3.962 1.223 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.340 5.611 1.305 1.00 0.00 H new ATOM 76 N GLU A 177 -4.743 4.912 2.173 1.00 0.00 N ATOM 77 CA GLU A 177 -6.165 5.309 1.971 1.00 0.00 C ATOM 78 C GLU A 177 -6.459 6.631 1.202 1.00 0.00 C ATOM 79 O GLU A 177 -7.271 7.470 1.599 1.00 0.00 O ATOM 80 CB GLU A 177 -6.937 5.178 3.322 1.00 0.00 C ATOM 81 CG GLU A 177 -7.013 3.749 3.921 1.00 0.00 C ATOM 82 CD GLU A 177 -7.741 3.661 5.257 1.00 0.00 C ATOM 83 OE1 GLU A 177 -8.958 3.567 5.369 1.00 0.00 O ATOM 84 OE2 GLU A 177 -6.888 3.693 6.316 1.00 0.00 O ATOM 0 H GLU A 177 -4.550 3.969 1.835 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.553 4.595 1.245 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.465 5.833 4.054 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -7.953 5.544 3.175 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -7.512 3.095 3.206 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -6.000 3.368 4.048 1.00 0.00 H new ATOM 92 N GLY A 178 -5.810 6.755 0.042 1.00 0.00 N ATOM 93 CA GLY A 178 -5.911 7.972 -0.788 1.00 0.00 C ATOM 94 C GLY A 178 -4.773 9.011 -0.682 1.00 0.00 C ATOM 95 O GLY A 178 -4.816 10.017 -1.392 1.00 0.00 O ATOM 0 H GLY A 178 -5.207 6.031 -0.349 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.985 7.662 -1.830 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.846 8.472 -0.537 1.00 0.00 H new ATOM 99 N ASN A 179 -3.745 8.780 0.157 1.00 0.00 N ATOM 100 CA ASN A 179 -2.565 9.656 0.238 1.00 0.00 C ATOM 101 C ASN A 179 -1.575 9.129 -0.785 1.00 0.00 C ATOM 102 O ASN A 179 -0.926 8.093 -0.605 1.00 0.00 O ATOM 103 CB ASN A 179 -1.924 9.551 1.636 1.00 0.00 C ATOM 104 CG ASN A 179 -1.028 10.730 1.977 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.119 10.813 1.557 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.529 11.687 2.707 1.00 0.00 N ATOM 0 H ASN A 179 -3.711 7.984 0.794 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.839 10.695 0.055 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.712 9.474 2.385 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.341 8.632 1.692 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.965 12.507 2.929 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.485 11.615 3.056 1.00 0.00 H new ATOM 113 N LEU A 180 -1.442 9.870 -1.862 1.00 0.00 N ATOM 114 CA LEU A 180 -0.634 9.399 -2.980 1.00 0.00 C ATOM 115 C LEU A 180 0.897 9.182 -2.763 1.00 0.00 C ATOM 116 O LEU A 180 1.509 8.351 -3.430 1.00 0.00 O ATOM 117 CB LEU A 180 -1.026 10.343 -4.127 1.00 0.00 C ATOM 118 CG LEU A 180 -2.198 9.919 -5.018 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.615 11.056 -5.963 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.924 8.645 -5.839 1.00 0.00 C ATOM 0 H LEU A 180 -1.871 10.786 -1.994 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.858 8.353 -3.189 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.264 11.316 -3.697 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.152 10.482 -4.763 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.012 9.689 -4.331 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.449 10.726 -6.583 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.919 11.923 -5.377 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.773 11.326 -6.601 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.798 8.407 -6.445 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.065 8.809 -6.490 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.714 7.815 -5.164 1.00 0.00 H new ATOM 132 N ALA A 181 1.466 9.902 -1.799 1.00 0.00 N ATOM 133 CA ALA A 181 2.824 9.647 -1.273 1.00 0.00 C ATOM 134 C ALA A 181 2.919 8.300 -0.469 1.00 0.00 C ATOM 135 O ALA A 181 3.762 7.468 -0.792 1.00 0.00 O ATOM 136 CB ALA A 181 3.215 10.875 -0.445 1.00 0.00 C ATOM 0 H ALA A 181 1.000 10.690 -1.350 1.00 0.00 H new ATOM 0 HA ALA A 181 3.532 9.510 -2.091 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.215 10.733 -0.034 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.206 11.760 -1.081 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.503 11.006 0.370 1.00 0.00 H new ATOM 142 N CYS A 182 2.031 8.060 0.522 1.00 0.00 N ATOM 143 CA CYS A 182 1.914 6.753 1.240 1.00 0.00 C ATOM 144 C CYS A 182 1.676 5.523 0.315 1.00 0.00 C ATOM 145 O CYS A 182 2.394 4.522 0.355 1.00 0.00 O ATOM 146 CB CYS A 182 0.890 7.000 2.342 1.00 0.00 C ATOM 147 SG CYS A 182 0.860 5.643 3.521 1.00 0.00 S ATOM 0 H CYS A 182 1.370 8.763 0.853 1.00 0.00 H new ATOM 0 HA CYS A 182 2.859 6.442 1.685 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.127 7.929 2.860 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.099 7.124 1.901 1.00 0.00 H new ATOM 152 N LEU A 183 0.680 5.669 -0.550 1.00 0.00 N ATOM 153 CA LEU A 183 0.373 4.743 -1.652 1.00 0.00 C ATOM 154 C LEU A 183 1.524 4.479 -2.695 1.00 0.00 C ATOM 155 O LEU A 183 1.599 3.391 -3.264 1.00 0.00 O ATOM 156 CB LEU A 183 -0.826 5.456 -2.310 1.00 0.00 C ATOM 157 CG LEU A 183 -2.212 5.441 -1.659 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.190 6.233 -2.543 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.778 4.019 -1.506 1.00 0.00 C ATOM 0 H LEU A 183 0.037 6.460 -0.509 1.00 0.00 H new ATOM 0 HA LEU A 183 0.196 3.734 -1.281 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.545 6.502 -2.436 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.939 5.034 -3.309 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.103 5.881 -0.668 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.180 6.227 -2.086 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.841 7.261 -2.640 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.243 5.773 -3.530 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.762 4.067 -1.039 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.865 3.554 -2.488 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.109 3.426 -0.882 1.00 0.00 H new ATOM 171 N SER A 184 2.381 5.479 -2.962 1.00 0.00 N ATOM 172 CA SER A 184 3.616 5.305 -3.797 1.00 0.00 C ATOM 173 C SER A 184 4.745 4.454 -3.109 1.00 0.00 C ATOM 174 O SER A 184 5.432 3.687 -3.787 1.00 0.00 O ATOM 175 CB SER A 184 4.163 6.681 -4.246 1.00 0.00 C ATOM 176 OG SER A 184 3.242 7.366 -5.095 1.00 0.00 O ATOM 0 H SER A 184 2.253 6.430 -2.615 1.00 0.00 H new ATOM 0 HA SER A 184 3.308 4.730 -4.670 1.00 0.00 H new ATOM 0 HB2 SER A 184 4.373 7.293 -3.369 1.00 0.00 H new ATOM 0 HB3 SER A 184 5.108 6.543 -4.771 1.00 0.00 H new ATOM 0 HG SER A 184 2.798 8.078 -4.589 1.00 0.00 H new ATOM 182 N LEU A 185 4.953 4.596 -1.785 1.00 0.00 N ATOM 183 CA LEU A 185 5.883 3.716 -0.997 1.00 0.00 C ATOM 184 C LEU A 185 5.437 2.241 -0.763 1.00 0.00 C ATOM 185 O LEU A 185 6.254 1.382 -0.412 1.00 0.00 O ATOM 186 CB LEU A 185 6.163 4.368 0.394 1.00 0.00 C ATOM 187 CG LEU A 185 6.535 5.865 0.464 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.633 6.343 1.920 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.843 6.189 -0.276 1.00 0.00 C ATOM 0 H LEU A 185 4.493 5.312 -1.223 1.00 0.00 H new ATOM 0 HA LEU A 185 6.769 3.647 -1.628 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.275 4.222 1.009 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.972 3.807 0.862 1.00 0.00 H new ATOM 0 HG LEU A 185 5.730 6.400 -0.040 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.896 7.401 1.939 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.673 6.199 2.416 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.400 5.769 2.441 1.00 0.00 H new ATOM 0 HD21 LEU A 185 8.054 7.255 -0.193 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.662 5.622 0.167 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.742 5.920 -1.328 1.00 0.00 H new