USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.173 X(o=-0.17,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 41 N PRO A 3 28.454 2.409 5.040 1.00 0.00 N ATOM 42 CA PRO A 3 27.873 1.236 4.376 1.00 0.00 C ATOM 43 C PRO A 3 26.443 1.492 3.896 1.00 0.00 C ATOM 44 O PRO A 3 25.568 1.836 4.694 1.00 0.00 O ATOM 45 CB PRO A 3 27.866 0.153 5.457 1.00 0.00 C ATOM 46 CG PRO A 3 28.817 0.602 6.517 1.00 0.00 C ATOM 47 CD PRO A 3 29.004 2.089 6.369 1.00 0.00 C ATOM 0 HA PRO A 3 28.444 0.964 3.488 1.00 0.00 H new ATOM 0 HB2 PRO A 3 26.864 0.020 5.866 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.172 -0.808 5.044 1.00 0.00 H new ATOM 0 HG2 PRO A 3 28.427 0.363 7.506 1.00 0.00 H new ATOM 0 HG3 PRO A 3 29.772 0.085 6.417 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.480 2.633 7.155 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.057 2.364 6.438 1.00 0.00 H new ATOM 55 N PRO A 4 26.180 1.327 2.584 1.00 0.00 N ATOM 56 CA PRO A 4 24.847 1.542 2.014 1.00 0.00 C ATOM 57 C PRO A 4 23.922 0.339 2.213 1.00 0.00 C ATOM 58 O PRO A 4 24.382 -0.801 2.301 1.00 0.00 O ATOM 59 CB PRO A 4 25.142 1.757 0.533 1.00 0.00 C ATOM 60 CG PRO A 4 26.373 0.954 0.273 1.00 0.00 C ATOM 61 CD PRO A 4 27.192 1.001 1.539 1.00 0.00 C ATOM 0 HA PRO A 4 24.324 2.373 2.488 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.312 1.422 -0.089 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.302 2.812 0.310 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.118 -0.074 0.014 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.934 1.365 -0.567 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.683 0.048 1.737 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.974 1.758 1.485 1.00 0.00 H new ATOM 69 N SER A 5 22.618 0.606 2.286 1.00 0.00 N ATOM 70 CA SER A 5 21.616 -0.452 2.437 1.00 0.00 C ATOM 71 C SER A 5 21.562 -1.358 1.204 1.00 0.00 C ATOM 72 O SER A 5 21.538 -2.583 1.331 1.00 0.00 O ATOM 73 CB SER A 5 20.233 0.156 2.697 1.00 0.00 C ATOM 74 OG SER A 5 20.189 0.817 3.952 1.00 0.00 O ATOM 0 H SER A 5 22.229 1.548 2.243 1.00 0.00 H new ATOM 0 HA SER A 5 21.909 -1.062 3.292 1.00 0.00 H new ATOM 0 HB2 SER A 5 19.988 0.862 1.903 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.477 -0.629 2.670 1.00 0.00 H new ATOM 0 HG SER A 5 19.296 1.197 4.091 1.00 0.00 H new ATOM 80 N ASP A 6 21.533 -0.748 0.017 1.00 0.00 N ATOM 81 CA ASP A 6 21.392 -1.498 -1.235 1.00 0.00 C ATOM 82 C ASP A 6 22.462 -2.583 -1.359 1.00 0.00 C ATOM 83 O ASP A 6 23.623 -2.368 -1.007 1.00 0.00 O ATOM 84 CB ASP A 6 21.464 -0.548 -2.434 1.00 0.00 C ATOM 85 CG ASP A 6 20.221 0.312 -2.568 1.00 0.00 C ATOM 86 OD1 ASP A 6 19.232 0.038 -1.856 1.00 0.00 O ATOM 87 OD2 ASP A 6 20.237 1.255 -3.386 1.00 0.00 O1- ATOM 0 H ASP A 6 21.605 0.262 -0.104 1.00 0.00 H new ATOM 0 HA ASP A 6 20.417 -1.986 -1.223 1.00 0.00 H new ATOM 0 HB2 ASP A 6 22.338 0.095 -2.332 1.00 0.00 H new ATOM 0 HB3 ASP A 6 21.600 -1.129 -3.346 1.00 0.00 H new ATOM 105 N ALA A 8 23.813 -3.970 -4.086 1.00 0.00 N ATOM 106 CA ALA A 8 24.835 -3.656 -5.086 1.00 0.00 C ATOM 107 C ALA A 8 25.942 -2.788 -4.490 1.00 0.00 C ATOM 108 O ALA A 8 27.122 -3.151 -4.539 1.00 0.00 O ATOM 109 CB ALA A 8 24.207 -2.964 -6.289 1.00 0.00 C ATOM 0 HA ALA A 8 25.283 -4.594 -5.415 1.00 0.00 H new ATOM 0 HB1 ALA A 8 24.980 -2.737 -7.023 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.462 -3.620 -6.738 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.729 -2.038 -5.968 1.00 0.00 H new ATOM 115 N ALA A 9 25.555 -1.649 -3.914 1.00 0.00 N ATOM 116 CA ALA A 9 26.521 -0.652 -3.459 1.00 0.00 C ATOM 117 C ALA A 9 27.339 -1.173 -2.278 1.00 0.00 C ATOM 118 O ALA A 9 28.497 -0.793 -2.109 1.00 0.00 O ATOM 119 CB ALA A 9 25.816 0.642 -3.084 1.00 0.00 C ATOM 0 H ALA A 9 24.580 -1.395 -3.752 1.00 0.00 H new ATOM 0 HA ALA A 9 27.207 -0.452 -4.282 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.551 1.373 -2.747 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.287 1.033 -3.953 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.103 0.449 -2.282 1.00 0.00 H new ATOM 125 N TYR A 10 26.734 -2.047 -1.467 1.00 0.00 N ATOM 126 CA TYR A 10 27.413 -2.620 -0.303 1.00 0.00 C ATOM 127 C TYR A 10 28.672 -3.389 -0.722 1.00 0.00 C ATOM 128 O TYR A 10 29.662 -3.414 0.011 1.00 0.00 O ATOM 129 CB TYR A 10 26.459 -3.539 0.473 1.00 0.00 C ATOM 130 CG TYR A 10 27.077 -4.159 1.707 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.251 -3.414 2.866 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.488 -5.486 1.712 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.815 -3.975 3.997 1.00 0.00 C ATOM 134 CE2 TYR A 10 28.052 -6.054 2.838 1.00 0.00 C ATOM 135 CZ TYR A 10 28.214 -5.295 3.977 1.00 0.00 C ATOM 136 OH TYR A 10 28.775 -5.856 5.101 1.00 0.00 O ATOM 0 H TYR A 10 25.776 -2.372 -1.596 1.00 0.00 H new ATOM 0 HA TYR A 10 27.718 -1.801 0.348 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.578 -2.968 0.767 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.117 -4.334 -0.189 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.941 -2.380 2.884 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.365 -6.084 0.821 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.942 -3.383 4.891 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.364 -7.088 2.826 1.00 0.00 H new ATOM 0 HH TYR A 10 29.000 -6.793 4.922 1.00 0.00 H new ATOM 146 N ALA A 11 28.627 -4.007 -1.907 1.00 0.00 N ATOM 147 CA ALA A 11 29.749 -4.792 -2.414 1.00 0.00 C ATOM 148 C ALA A 11 30.907 -3.884 -2.824 1.00 0.00 C ATOM 149 O ALA A 11 32.037 -4.066 -2.367 1.00 0.00 O ATOM 150 CB ALA A 11 29.307 -5.657 -3.587 1.00 0.00 C ATOM 0 H ALA A 11 27.821 -3.976 -2.532 1.00 0.00 H new ATOM 0 HA ALA A 11 30.097 -5.445 -1.614 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.155 -6.235 -3.953 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.518 -6.336 -3.262 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.930 -5.020 -4.387 1.00 0.00 H new ATOM 156 N GLN A 12 30.614 -2.894 -3.674 1.00 0.00 N ATOM 157 CA GLN A 12 31.631 -1.944 -4.128 1.00 0.00 C ATOM 158 C GLN A 12 32.207 -1.175 -2.938 1.00 0.00 C ATOM 159 O GLN A 12 33.396 -0.853 -2.915 1.00 0.00 O ATOM 160 CB GLN A 12 31.041 -0.968 -5.149 1.00 0.00 C ATOM 161 CG GLN A 12 32.064 -0.427 -6.138 1.00 0.00 C ATOM 162 CD GLN A 12 32.651 -1.508 -7.028 1.00 0.00 C ATOM 163 OE1 GLN A 12 31.924 -2.216 -7.727 1.00 0.00 O ATOM 164 NE2 GLN A 12 33.973 -1.644 -7.009 1.00 0.00 N ATOM 0 H GLN A 12 29.684 -2.731 -4.059 1.00 0.00 H new ATOM 0 HA GLN A 12 32.433 -2.504 -4.608 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.245 -1.469 -5.700 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.584 -0.133 -4.618 1.00 0.00 H new ATOM 0 HG2 GLN A 12 31.593 0.334 -6.761 1.00 0.00 H new ATOM 0 HG3 GLN A 12 32.869 0.063 -5.590 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.540 -1.037 -6.416 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.421 -2.355 -7.587 1.00 0.00 H new ATOM 173 N TRP A 13 31.354 -0.906 -1.945 1.00 0.00 N ATOM 174 CA TRP A 13 31.765 -0.199 -0.735 1.00 0.00 C ATOM 175 C TRP A 13 32.919 -0.946 -0.063 1.00 0.00 C ATOM 176 O TRP A 13 33.921 -0.338 0.316 1.00 0.00 O ATOM 177 CB TRP A 13 30.572 -0.070 0.220 1.00 0.00 C ATOM 178 CG TRP A 13 30.878 0.647 1.501 1.00 0.00 C ATOM 179 CD1 TRP A 13 30.931 1.996 1.701 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.162 0.041 2.763 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.234 2.263 3.016 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.382 1.078 3.687 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.254 -1.280 3.198 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.686 0.831 5.024 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.557 -1.527 4.523 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.770 -0.475 5.424 1.00 0.00 C ATOM 0 H TRP A 13 30.369 -1.170 -1.959 1.00 0.00 H new ATOM 0 HA TRP A 13 32.109 0.801 -0.998 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.767 0.456 -0.293 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.202 -1.068 0.456 1.00 0.00 H new ATOM 0 HD1 TRP A 13 30.760 2.743 0.940 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.332 3.192 3.425 1.00 0.00 H new ATOM 0 HE3 TRP A 13 31.091 -2.097 2.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.849 1.641 5.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.631 -2.547 4.870 1.00 0.00 H new ATOM 0 HH2 TRP A 13 32.005 -0.699 6.454 1.00 0.00 H new ATOM 197 N LEU A 14 32.778 -2.272 0.052 1.00 0.00 N ATOM 198 CA LEU A 14 33.817 -3.116 0.648 1.00 0.00 C ATOM 199 C LEU A 14 35.095 -3.061 -0.189 1.00 0.00 C ATOM 200 O LEU A 14 36.197 -2.952 0.350 1.00 0.00 O ATOM 201 CB LEU A 14 33.345 -4.573 0.739 1.00 0.00 C ATOM 202 CG LEU A 14 32.207 -4.847 1.724 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.672 -6.257 1.529 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.682 -4.658 3.159 1.00 0.00 C ATOM 0 H LEU A 14 31.953 -2.783 -0.261 1.00 0.00 H new ATOM 0 HA LEU A 14 34.019 -2.738 1.650 1.00 0.00 H new ATOM 0 HB2 LEU A 14 33.026 -4.894 -0.253 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.197 -5.194 1.016 1.00 0.00 H new ATOM 0 HG LEU A 14 31.404 -4.135 1.530 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.863 -6.440 2.236 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.297 -6.366 0.511 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.473 -6.977 1.700 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.858 -4.857 3.844 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.501 -5.348 3.365 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.028 -3.633 3.296 1.00 0.00 H new ATOM 216 N ALA A 15 34.927 -3.145 -1.511 1.00 0.00 N ATOM 217 CA ALA A 15 36.050 -3.116 -2.449 1.00 0.00 C ATOM 218 C ALA A 15 36.852 -1.815 -2.347 1.00 0.00 C ATOM 219 O ALA A 15 38.058 -1.806 -2.602 1.00 0.00 O ATOM 220 CB ALA A 15 35.545 -3.313 -3.874 1.00 0.00 C ATOM 0 H ALA A 15 34.015 -3.234 -1.958 1.00 0.00 H new ATOM 0 HA ALA A 15 36.721 -3.933 -2.184 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.388 -3.290 -4.565 1.00 0.00 H new ATOM 0 HB2 ALA A 15 35.039 -4.275 -3.951 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.847 -2.515 -4.126 1.00 0.00 H new ATOM 226 N ASP A 16 36.182 -0.721 -1.976 1.00 0.00 N ATOM 227 CA ASP A 16 36.843 0.578 -1.848 1.00 0.00 C ATOM 228 C ASP A 16 37.463 0.779 -0.457 1.00 0.00 C ATOM 229 O ASP A 16 37.934 1.873 -0.139 1.00 0.00 O ATOM 230 CB ASP A 16 35.849 1.707 -2.142 1.00 0.00 C ATOM 231 CG ASP A 16 36.385 2.699 -3.158 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.245 3.525 -2.784 1.00 0.00 O ATOM 233 OD2 ASP A 16 35.946 2.648 -4.326 1.00 0.00 O1- ATOM 0 H ASP A 16 35.185 -0.710 -1.760 1.00 0.00 H new ATOM 0 HA ASP A 16 37.653 0.602 -2.576 1.00 0.00 H new ATOM 0 HB2 ASP A 16 34.917 1.280 -2.512 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.614 2.231 -1.216 1.00 0.00 H new