USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 117 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.097) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -76:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 24.825 -5.346 2.741 1.00 0.00 N ATOM 21 CA ALA A 2 25.847 -4.357 3.095 1.00 0.00 C ATOM 22 C ALA A 2 26.044 -3.323 1.984 1.00 0.00 C ATOM 23 O ALA A 2 26.307 -2.153 2.262 1.00 0.00 O ATOM 24 CB ALA A 2 27.169 -5.044 3.414 1.00 0.00 C ATOM 0 HA ALA A 2 25.497 -3.830 3.983 1.00 0.00 H new ATOM 0 HB1 ALA A 2 27.915 -4.294 3.675 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.032 -5.726 4.253 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.507 -5.605 2.543 1.00 0.00 H new ATOM 30 N TYR A 3 25.915 -3.761 0.726 1.00 0.00 N ATOM 31 CA TYR A 3 26.076 -2.866 -0.422 1.00 0.00 C ATOM 32 C TYR A 3 25.060 -1.723 -0.379 1.00 0.00 C ATOM 33 O TYR A 3 25.389 -0.585 -0.720 1.00 0.00 O ATOM 34 CB TYR A 3 25.935 -3.643 -1.735 1.00 0.00 C ATOM 35 CG TYR A 3 26.411 -2.871 -2.947 1.00 0.00 C ATOM 36 CD1 TYR A 3 27.767 -2.705 -3.201 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.504 -2.305 -3.835 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.205 -1.997 -4.304 1.00 0.00 C ATOM 39 CE2 TYR A 3 25.936 -1.596 -4.941 1.00 0.00 C ATOM 40 CZ TYR A 3 27.286 -1.445 -5.170 1.00 0.00 C ATOM 41 OH TYR A 3 27.720 -0.737 -6.270 1.00 0.00 O ATOM 0 H TYR A 3 25.700 -4.727 0.479 1.00 0.00 H new ATOM 0 HA TYR A 3 27.077 -2.437 -0.370 1.00 0.00 H new ATOM 0 HB2 TYR A 3 26.500 -4.572 -1.661 1.00 0.00 H new ATOM 0 HB3 TYR A 3 24.889 -3.916 -1.876 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.491 -3.136 -2.525 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.445 -2.421 -3.659 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.263 -1.877 -4.487 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.218 -1.163 -5.622 1.00 0.00 H new ATOM 0 HH TYR A 3 26.946 -0.415 -6.778 1.00 0.00 H new ATOM 51 N ALA A 4 23.832 -2.029 0.048 1.00 0.00 N ATOM 52 CA ALA A 4 22.776 -1.021 0.144 1.00 0.00 C ATOM 53 C ALA A 4 23.207 0.129 1.054 1.00 0.00 C ATOM 54 O ALA A 4 23.038 1.300 0.709 1.00 0.00 O ATOM 55 CB ALA A 4 21.484 -1.647 0.652 1.00 0.00 C ATOM 0 H ALA A 4 23.546 -2.966 0.332 1.00 0.00 H new ATOM 0 HA ALA A 4 22.597 -0.619 -0.853 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.710 -0.882 0.717 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.164 -2.430 -0.036 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.652 -2.078 1.639 1.00 0.00 H new ATOM 61 N GLN A 5 23.782 -0.218 2.208 1.00 0.00 N ATOM 62 CA GLN A 5 24.261 0.779 3.165 1.00 0.00 C ATOM 63 C GLN A 5 25.543 1.443 2.660 1.00 0.00 C ATOM 64 O GLN A 5 25.782 2.623 2.921 1.00 0.00 O ATOM 65 CB GLN A 5 24.509 0.135 4.532 1.00 0.00 C ATOM 66 CG GLN A 5 23.242 -0.363 5.213 1.00 0.00 C ATOM 67 CD GLN A 5 23.346 -1.811 5.656 1.00 0.00 C ATOM 68 OE1 GLN A 5 23.281 -2.728 4.837 1.00 0.00 O ATOM 69 NE2 GLN A 5 23.508 -2.026 6.958 1.00 0.00 N ATOM 0 H GLN A 5 23.927 -1.184 2.502 1.00 0.00 H new ATOM 0 HA GLN A 5 23.491 1.544 3.270 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.198 -0.701 4.410 1.00 0.00 H new ATOM 0 HB3 GLN A 5 24.999 0.860 5.182 1.00 0.00 H new ATOM 0 HG2 GLN A 5 23.030 0.263 6.079 1.00 0.00 H new ATOM 0 HG3 GLN A 5 22.400 -0.256 4.529 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.557 -1.237 7.603 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.583 -2.980 7.312 1.00 0.00 H new ATOM 78 N TRP A 6 26.358 0.677 1.928 1.00 0.00 N ATOM 79 CA TRP A 6 27.614 1.185 1.376 1.00 0.00 C ATOM 80 C TRP A 6 27.359 2.394 0.474 1.00 0.00 C ATOM 81 O TRP A 6 28.030 3.421 0.598 1.00 0.00 O ATOM 82 CB TRP A 6 28.332 0.082 0.591 1.00 0.00 C ATOM 83 CG TRP A 6 29.673 0.500 0.065 1.00 0.00 C ATOM 84 CD1 TRP A 6 30.797 0.751 0.795 1.00 0.00 C ATOM 85 CD2 TRP A 6 30.026 0.717 -1.306 1.00 0.00 C ATOM 86 NE1 TRP A 6 31.828 1.114 -0.038 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.380 1.098 -1.332 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.329 0.625 -2.513 1.00 0.00 C ATOM 89 CZ2 TRP A 6 32.048 1.388 -2.518 1.00 0.00 C ATOM 90 CZ3 TRP A 6 29.995 0.912 -3.689 1.00 0.00 C ATOM 91 CH2 TRP A 6 31.344 1.290 -3.681 1.00 0.00 C ATOM 0 H TRP A 6 26.168 -0.300 1.705 1.00 0.00 H new ATOM 0 HA TRP A 6 28.250 1.501 2.203 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.458 -0.788 1.235 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.703 -0.227 -0.244 1.00 0.00 H new ATOM 0 HD1 TRP A 6 30.867 0.676 1.870 1.00 0.00 H new ATOM 0 HE1 TRP A 6 32.773 1.356 0.259 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.289 0.335 -2.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 33.088 1.680 -2.517 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.468 0.844 -4.629 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.837 1.509 -4.617 1.00 0.00 H new ATOM 102 N LEU A 7 26.377 2.267 -0.423 1.00 0.00 N ATOM 103 CA LEU A 7 26.020 3.352 -1.337 1.00 0.00 C ATOM 104 C LEU A 7 25.461 4.546 -0.563 1.00 0.00 C ATOM 105 O LEU A 7 25.723 5.697 -0.915 1.00 0.00 O ATOM 106 CB LEU A 7 24.990 2.871 -2.364 1.00 0.00 C ATOM 107 CG LEU A 7 25.499 1.831 -3.371 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.347 1.293 -4.203 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.578 2.423 -4.273 1.00 0.00 C ATOM 0 H LEU A 7 25.816 1.423 -0.535 1.00 0.00 H new ATOM 0 HA LEU A 7 26.923 3.664 -1.861 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.140 2.448 -1.829 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.621 3.736 -2.916 1.00 0.00 H new ATOM 0 HG LEU A 7 25.942 1.007 -2.812 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.724 0.556 -4.913 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.613 0.824 -3.548 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.877 2.113 -4.746 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.921 1.664 -4.977 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.168 3.270 -4.823 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.417 2.759 -3.664 1.00 0.00 H new ATOM 121 N ALA A 8 24.694 4.261 0.496 1.00 0.00 N ATOM 122 CA ALA A 8 24.103 5.308 1.331 1.00 0.00 C ATOM 123 C ALA A 8 25.180 6.145 2.027 1.00 0.00 C ATOM 124 O ALA A 8 24.969 7.327 2.307 1.00 0.00 O ATOM 125 CB ALA A 8 23.160 4.698 2.357 1.00 0.00 C ATOM 0 H ALA A 8 24.469 3.312 0.794 1.00 0.00 H new ATOM 0 HA ALA A 8 23.535 5.972 0.680 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.729 5.489 2.970 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.362 4.161 1.844 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.712 4.006 2.993 1.00 0.00 H new ATOM 131 N ASP A 9 26.335 5.527 2.296 1.00 0.00 N ATOM 132 CA ASP A 9 27.447 6.218 2.951 1.00 0.00 C ATOM 133 C ASP A 9 28.271 7.048 1.954 1.00 0.00 C ATOM 134 O ASP A 9 29.267 7.667 2.334 1.00 0.00 O ATOM 135 CB ASP A 9 28.355 5.206 3.659 1.00 0.00 C ATOM 136 CG ASP A 9 28.966 5.765 4.929 1.00 0.00 C ATOM 137 OD1 ASP A 9 28.307 5.690 5.988 1.00 0.00 O ATOM 138 OD2 ASP A 9 30.103 6.277 4.865 1.00 0.00 O ATOM 0 H ASP A 9 26.523 4.550 2.070 1.00 0.00 H new ATOM 0 HA ASP A 9 27.021 6.903 3.684 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.780 4.312 3.899 1.00 0.00 H new ATOM 0 HB3 ASP A 9 29.151 4.900 2.980 1.00 0.00 H new ATOM 143 N GLY A 10 27.850 7.064 0.683 1.00 0.00 N ATOM 144 CA GLY A 10 28.561 7.825 -0.332 1.00 0.00 C ATOM 145 C GLY A 10 29.358 6.954 -1.294 1.00 0.00 C ATOM 146 O GLY A 10 30.142 7.475 -2.087 1.00 0.00 O ATOM 0 H GLY A 10 27.029 6.562 0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 10 27.844 8.418 -0.900 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.237 8.526 0.157 1.00 0.00 H new ATOM 150 N GLY A 11 29.162 5.631 -1.230 1.00 0.00 N ATOM 151 CA GLY A 11 29.881 4.728 -2.114 1.00 0.00 C ATOM 152 C GLY A 11 31.390 4.864 -1.975 1.00 0.00 C ATOM 153 O GLY A 11 31.896 4.944 -0.857 1.00 0.00 O ATOM 0 H GLY A 11 28.519 5.175 -0.583 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.589 3.701 -1.896 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.594 4.928 -3.146 1.00 0.00 H new ATOM 157 N PRO A 12 32.142 4.898 -3.098 1.00 0.00 N ATOM 158 CA PRO A 12 33.608 5.032 -3.067 1.00 0.00 C ATOM 159 C PRO A 12 34.081 6.194 -2.186 1.00 0.00 C ATOM 160 O PRO A 12 35.124 6.100 -1.536 1.00 0.00 O ATOM 161 CB PRO A 12 33.971 5.306 -4.531 1.00 0.00 C ATOM 162 CG PRO A 12 32.874 4.682 -5.318 1.00 0.00 C ATOM 163 CD PRO A 12 31.630 4.804 -4.480 1.00 0.00 C ATOM 0 HA PRO A 12 34.080 4.145 -2.646 1.00 0.00 H new ATOM 0 HB2 PRO A 12 34.040 6.376 -4.728 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.938 4.872 -4.787 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.748 5.186 -6.276 1.00 0.00 H new ATOM 0 HG3 PRO A 12 33.096 3.637 -5.534 1.00 0.00 H new ATOM 0 HD2 PRO A 12 31.050 5.686 -4.752 1.00 0.00 H new ATOM 0 HD3 PRO A 12 30.977 3.941 -4.606 1.00 0.00 H new ATOM 171 N SER A 13 33.311 7.287 -2.176 1.00 0.00 N ATOM 172 CA SER A 13 33.650 8.472 -1.383 1.00 0.00 C ATOM 173 C SER A 13 33.790 8.143 0.107 1.00 0.00 C ATOM 174 O SER A 13 34.619 8.738 0.800 1.00 0.00 O ATOM 175 CB SER A 13 32.590 9.561 -1.575 1.00 0.00 C ATOM 176 OG SER A 13 33.024 10.798 -1.038 1.00 0.00 O ATOM 0 H SER A 13 32.446 7.375 -2.710 1.00 0.00 H new ATOM 0 HA SER A 13 34.615 8.834 -1.738 1.00 0.00 H new ATOM 0 HB2 SER A 13 32.373 9.678 -2.637 1.00 0.00 H new ATOM 0 HB3 SER A 13 31.661 9.258 -1.092 1.00 0.00 H new ATOM 0 HG SER A 13 32.330 11.476 -1.175 1.00 0.00 H new ATOM 182 N SER A 14 32.978 7.200 0.595 1.00 0.00 N ATOM 183 CA SER A 14 33.010 6.796 2.001 1.00 0.00 C ATOM 184 C SER A 14 34.417 6.383 2.445 1.00 0.00 C ATOM 185 O SER A 14 34.789 6.578 3.603 1.00 0.00 O ATOM 186 CB SER A 14 32.031 5.642 2.240 1.00 0.00 C ATOM 187 OG SER A 14 32.529 4.420 1.715 1.00 0.00 O ATOM 0 H SER A 14 32.288 6.701 0.033 1.00 0.00 H new ATOM 0 HA SER A 14 32.712 7.659 2.596 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.850 5.533 3.309 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.072 5.875 1.776 1.00 0.00 H new ATOM 0 HG SER A 14 32.435 4.421 0.740 1.00 0.00 H new ATOM 193 N GLY A 15 35.190 5.805 1.520 1.00 0.00 N ATOM 194 CA GLY A 15 36.538 5.365 1.840 1.00 0.00 C ATOM 195 C GLY A 15 36.583 3.920 2.311 1.00 0.00 C ATOM 196 O GLY A 15 37.523 3.516 3.000 1.00 0.00 O ATOM 0 H GLY A 15 34.903 5.635 0.556 1.00 0.00 H new ATOM 0 HA2 GLY A 15 37.172 5.477 0.960 1.00 0.00 H new ATOM 0 HA3 GLY A 15 36.953 6.009 2.615 1.00 0.00 H new ATOM 200 N ARG A 16 35.564 3.140 1.940 1.00 0.00 N ATOM 201 CA ARG A 16 35.481 1.733 2.324 1.00 0.00 C ATOM 202 C ARG A 16 35.245 0.861 1.087 1.00 0.00 C ATOM 203 O ARG A 16 34.561 1.287 0.154 1.00 0.00 O ATOM 204 CB ARG A 16 34.350 1.547 3.352 1.00 0.00 C ATOM 205 CG ARG A 16 33.843 0.117 3.498 1.00 0.00 C ATOM 206 CD ARG A 16 33.564 -0.229 4.955 1.00 0.00 C ATOM 207 NE ARG A 16 32.282 0.312 5.411 1.00 0.00 N ATOM 208 CZ ARG A 16 31.947 0.472 6.696 1.00 0.00 C ATOM 209 NH1 ARG A 16 32.791 0.124 7.666 1.00 0.00 N ATOM 210 NH2 ARG A 16 30.761 0.979 7.013 1.00 0.00 N ATOM 0 H ARG A 16 34.782 3.464 1.371 1.00 0.00 H new ATOM 0 HA ARG A 16 36.422 1.424 2.780 1.00 0.00 H new ATOM 0 HB2 ARG A 16 34.702 1.893 4.324 1.00 0.00 H new ATOM 0 HB3 ARG A 16 33.514 2.186 3.070 1.00 0.00 H new ATOM 0 HG2 ARG A 16 32.933 -0.009 2.912 1.00 0.00 H new ATOM 0 HG3 ARG A 16 34.581 -0.575 3.093 1.00 0.00 H new ATOM 0 HD2 ARG A 16 33.564 -1.312 5.077 1.00 0.00 H new ATOM 0 HD3 ARG A 16 34.366 0.163 5.581 1.00 0.00 H new ATOM 0 HE ARG A 16 31.600 0.584 4.703 1.00 0.00 H new ATOM 0 HH11 ARG A 16 33.703 -0.269 7.432 1.00 0.00 H new ATOM 0 HH12 ARG A 16 32.525 0.250 8.643 1.00 0.00 H new ATOM 0 HH21 ARG A 16 30.107 1.246 6.277 1.00 0.00 H new ATOM 0 HH22 ARG A 16 30.504 1.102 7.992 1.00 0.00 H new ATOM 224 N PRO A 17 35.808 -0.368 1.045 1.00 0.00 N ATOM 225 CA PRO A 17 35.634 -1.258 -0.106 1.00 0.00 C ATOM 226 C PRO A 17 34.204 -1.793 -0.213 1.00 0.00 C ATOM 227 O PRO A 17 33.578 -2.121 0.797 1.00 0.00 O ATOM 228 CB PRO A 17 36.623 -2.396 0.155 1.00 0.00 C ATOM 229 CG PRO A 17 36.837 -2.399 1.629 1.00 0.00 C ATOM 230 CD PRO A 17 36.653 -0.979 2.096 1.00 0.00 C ATOM 0 HA PRO A 17 35.814 -0.741 -1.049 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.223 -3.351 -0.187 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.560 -2.233 -0.378 1.00 0.00 H new ATOM 0 HG2 PRO A 17 36.127 -3.063 2.122 1.00 0.00 H new ATOM 0 HG3 PRO A 17 37.836 -2.761 1.874 1.00 0.00 H new ATOM 0 HD2 PRO A 17 36.169 -0.938 3.072 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.608 -0.463 2.192 1.00 0.00 H new ATOM 238 N PRO A 18 33.667 -1.880 -1.447 1.00 0.00 N ATOM 239 CA PRO A 18 32.300 -2.370 -1.686 1.00 0.00 C ATOM 240 C PRO A 18 32.121 -3.832 -1.266 1.00 0.00 C ATOM 241 O PRO A 18 32.820 -4.716 -1.764 1.00 0.00 O ATOM 242 CB PRO A 18 32.122 -2.224 -3.209 1.00 0.00 C ATOM 243 CG PRO A 18 33.506 -2.160 -3.758 1.00 0.00 C ATOM 244 CD PRO A 18 34.343 -1.501 -2.700 1.00 0.00 C ATOM 0 HA PRO A 18 31.565 -1.814 -1.103 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.572 -3.068 -3.624 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.558 -1.324 -3.455 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.881 -3.158 -3.987 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.531 -1.589 -4.686 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.374 -1.855 -2.724 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.375 -0.419 -2.828 1.00 0.00 H new ATOM 252 N PRO A 19 31.175 -4.099 -0.337 1.00 0.00 N ATOM 253 CA PRO A 19 30.897 -5.458 0.157 1.00 0.00 C ATOM 254 C PRO A 19 30.711 -6.472 -0.973 1.00 0.00 C ATOM 255 O PRO A 19 30.225 -6.129 -2.053 1.00 0.00 O ATOM 256 CB PRO A 19 29.586 -5.286 0.934 1.00 0.00 C ATOM 257 CG PRO A 19 29.596 -3.866 1.381 1.00 0.00 C ATOM 258 CD PRO A 19 30.309 -3.092 0.307 1.00 0.00 C ATOM 0 HA PRO A 19 31.723 -5.848 0.752 1.00 0.00 H new ATOM 0 HB2 PRO A 19 28.722 -5.497 0.304 1.00 0.00 H new ATOM 0 HB3 PRO A 19 29.536 -5.968 1.783 1.00 0.00 H new ATOM 0 HG2 PRO A 19 28.581 -3.495 1.519 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.106 -3.763 2.339 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.608 -2.655 -0.403 1.00 0.00 H new ATOM 0 HD3 PRO A 19 30.892 -2.272 0.725 1.00 0.00 H new