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= -0.232 X(o=-0.23,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 41 N PRO A 3 28.366 2.995 4.763 1.00 0.00 N ATOM 42 CA PRO A 3 27.785 1.698 4.387 1.00 0.00 C ATOM 43 C PRO A 3 26.355 1.833 3.861 1.00 0.00 C ATOM 44 O PRO A 3 25.442 2.184 4.610 1.00 0.00 O ATOM 45 CB PRO A 3 27.794 0.892 5.693 1.00 0.00 C ATOM 46 CG PRO A 3 28.026 1.886 6.783 1.00 0.00 C ATOM 47 CD PRO A 3 28.800 3.016 6.168 1.00 0.00 C ATOM 0 HA PRO A 3 28.349 1.228 3.581 1.00 0.00 H new ATOM 0 HB2 PRO A 3 26.849 0.368 5.836 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.579 0.135 5.680 1.00 0.00 H new ATOM 0 HG2 PRO A 3 27.080 2.241 7.193 1.00 0.00 H new ATOM 0 HG3 PRO A 3 28.582 1.437 7.606 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.571 3.968 6.646 1.00 0.00 H new ATOM 0 HD3 PRO A 3 29.875 2.864 6.260 1.00 0.00 H new ATOM 55 N PRO A 4 26.140 1.559 2.556 1.00 0.00 N ATOM 56 CA PRO A 4 24.818 1.656 1.939 1.00 0.00 C ATOM 57 C PRO A 4 23.976 0.398 2.147 1.00 0.00 C ATOM 58 O PRO A 4 24.470 -0.723 2.011 1.00 0.00 O ATOM 59 CB PRO A 4 25.152 1.841 0.462 1.00 0.00 C ATOM 60 CG PRO A 4 26.425 1.091 0.266 1.00 0.00 C ATOM 61 CD PRO A 4 27.204 1.218 1.554 1.00 0.00 C ATOM 0 HA PRO A 4 24.220 2.460 2.368 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.359 1.449 -0.175 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.271 2.895 0.212 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.226 0.044 0.035 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.991 1.500 -0.571 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.717 0.291 1.809 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.965 1.996 1.491 1.00 0.00 H new ATOM 69 N SER A 5 22.700 0.597 2.478 1.00 0.00 N ATOM 70 CA SER A 5 21.761 -0.512 2.674 1.00 0.00 C ATOM 71 C SER A 5 21.715 -1.434 1.451 1.00 0.00 C ATOM 72 O SER A 5 21.945 -2.639 1.566 1.00 0.00 O ATOM 73 CB SER A 5 20.356 0.020 2.978 1.00 0.00 C ATOM 74 OG SER A 5 20.318 0.687 4.229 1.00 0.00 O ATOM 0 H SER A 5 22.290 1.520 2.617 1.00 0.00 H new ATOM 0 HA SER A 5 22.116 -1.094 3.525 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.045 0.705 2.189 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.645 -0.806 2.982 1.00 0.00 H new ATOM 0 HG SER A 5 19.411 1.017 4.396 1.00 0.00 H new ATOM 80 N ASP A 6 21.419 -0.857 0.282 1.00 0.00 N ATOM 81 CA ASP A 6 21.380 -1.615 -0.970 1.00 0.00 C ATOM 82 C ASP A 6 22.497 -2.662 -1.007 1.00 0.00 C ATOM 83 O ASP A 6 23.649 -2.365 -0.686 1.00 0.00 O ATOM 84 CB ASP A 6 21.491 -0.665 -2.171 1.00 0.00 C ATOM 85 CG ASP A 6 21.365 -1.374 -3.507 1.00 0.00 C ATOM 86 OD1 ASP A 6 21.217 -2.616 -3.511 1.00 0.00 O ATOM 87 OD2 ASP A 6 21.413 -0.690 -4.549 1.00 0.00 O1- ATOM 0 H ASP A 6 21.203 0.134 0.178 1.00 0.00 H new ATOM 0 HA ASP A 6 20.425 -2.137 -1.026 1.00 0.00 H new ATOM 0 HB2 ASP A 6 20.715 0.097 -2.097 1.00 0.00 H new ATOM 0 HB3 ASP A 6 22.450 -0.148 -2.130 1.00 0.00 H new ATOM 105 N ALA A 8 23.901 -4.279 -3.623 1.00 0.00 N ATOM 106 CA ALA A 8 24.903 -4.055 -4.669 1.00 0.00 C ATOM 107 C ALA A 8 26.019 -3.128 -4.182 1.00 0.00 C ATOM 108 O ALA A 8 27.201 -3.477 -4.254 1.00 0.00 O ATOM 109 CB ALA A 8 24.247 -3.490 -5.922 1.00 0.00 C ATOM 0 HA ALA A 8 25.353 -5.017 -4.913 1.00 0.00 H new ATOM 0 HB1 ALA A 8 25.005 -3.330 -6.689 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.501 -4.194 -6.291 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.765 -2.542 -5.684 1.00 0.00 H new ATOM 115 N ALA A 9 25.636 -1.955 -3.678 1.00 0.00 N ATOM 116 CA ALA A 9 26.605 -0.923 -3.316 1.00 0.00 C ATOM 117 C ALA A 9 27.412 -1.330 -2.083 1.00 0.00 C ATOM 118 O ALA A 9 28.574 -0.947 -1.949 1.00 0.00 O ATOM 119 CB ALA A 9 25.908 0.407 -3.075 1.00 0.00 C ATOM 0 H ALA A 9 24.663 -1.697 -3.512 1.00 0.00 H new ATOM 0 HA ALA A 9 27.296 -0.809 -4.151 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.647 1.162 -2.807 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.388 0.715 -3.982 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.189 0.299 -2.263 1.00 0.00 H new ATOM 125 N TYR A 10 26.796 -2.110 -1.189 1.00 0.00 N ATOM 126 CA TYR A 10 27.461 -2.545 0.037 1.00 0.00 C ATOM 127 C TYR A 10 28.709 -3.375 -0.284 1.00 0.00 C ATOM 128 O TYR A 10 29.700 -3.323 0.448 1.00 0.00 O ATOM 129 CB TYR A 10 26.500 -3.353 0.919 1.00 0.00 C ATOM 130 CG TYR A 10 27.114 -3.811 2.224 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.293 -2.927 3.280 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.519 -5.128 2.396 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.859 -3.343 4.470 1.00 0.00 C ATOM 134 CE2 TYR A 10 28.085 -5.552 3.583 1.00 0.00 C ATOM 135 CZ TYR A 10 28.253 -4.655 4.617 1.00 0.00 C ATOM 136 OH TYR A 10 28.819 -5.072 5.800 1.00 0.00 O ATOM 0 H TYR A 10 25.840 -2.451 -1.294 1.00 0.00 H new ATOM 0 HA TYR A 10 27.770 -1.655 0.585 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.621 -2.746 1.134 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.157 -4.225 0.363 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.985 -1.898 3.169 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.389 -5.833 1.588 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.992 -2.643 5.281 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.394 -6.580 3.700 1.00 0.00 H new ATOM 0 HH TYR A 10 29.039 -6.025 5.739 1.00 0.00 H new ATOM 146 N ALA A 11 28.657 -4.129 -1.388 1.00 0.00 N ATOM 147 CA ALA A 11 29.770 -4.982 -1.795 1.00 0.00 C ATOM 148 C ALA A 11 30.953 -4.140 -2.266 1.00 0.00 C ATOM 149 O ALA A 11 32.070 -4.296 -1.767 1.00 0.00 O ATOM 150 CB ALA A 11 29.331 -5.944 -2.890 1.00 0.00 C ATOM 0 H ALA A 11 27.852 -4.163 -2.014 1.00 0.00 H new ATOM 0 HA ALA A 11 30.088 -5.564 -0.930 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.173 -6.572 -3.181 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.521 -6.572 -2.519 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.985 -5.378 -3.754 1.00 0.00 H new ATOM 156 N GLN A 12 30.700 -3.234 -3.218 1.00 0.00 N ATOM 157 CA GLN A 12 31.745 -2.352 -3.738 1.00 0.00 C ATOM 158 C GLN A 12 32.329 -1.501 -2.609 1.00 0.00 C ATOM 159 O GLN A 12 33.535 -1.253 -2.568 1.00 0.00 O ATOM 160 CB GLN A 12 31.191 -1.449 -4.845 1.00 0.00 C ATOM 161 CG GLN A 12 32.238 -1.004 -5.855 1.00 0.00 C ATOM 162 CD GLN A 12 33.175 0.056 -5.303 1.00 0.00 C ATOM 163 OE1 GLN A 12 32.746 1.154 -4.946 1.00 0.00 O ATOM 164 NE2 GLN A 12 34.463 -0.266 -5.229 1.00 0.00 N ATOM 0 H GLN A 12 29.783 -3.095 -3.641 1.00 0.00 H new ATOM 0 HA GLN A 12 32.536 -2.971 -4.161 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.396 -1.979 -5.369 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.740 -0.567 -4.390 1.00 0.00 H new ATOM 0 HG2 GLN A 12 32.821 -1.869 -6.172 1.00 0.00 H new ATOM 0 HG3 GLN A 12 31.738 -0.614 -6.742 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.777 -1.187 -5.535 1.00 0.00 H new ATOM 0 HE22 GLN A 12 35.137 0.408 -4.866 1.00 0.00 H new ATOM 173 N TRP A 13 31.460 -1.078 -1.687 1.00 0.00 N ATOM 174 CA TRP A 13 31.869 -0.275 -0.537 1.00 0.00 C ATOM 175 C TRP A 13 32.971 -0.994 0.243 1.00 0.00 C ATOM 176 O TRP A 13 33.997 -0.399 0.568 1.00 0.00 O ATOM 177 CB TRP A 13 30.657 -0.013 0.362 1.00 0.00 C ATOM 178 CG TRP A 13 30.950 0.822 1.570 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.102 2.178 1.619 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.114 0.351 2.911 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.352 2.576 2.910 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.365 1.473 3.721 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.074 -0.913 3.500 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.572 1.368 5.094 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.281 -1.019 4.863 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.527 0.117 5.647 1.00 0.00 C ATOM 0 H TRP A 13 30.461 -1.282 -1.718 1.00 0.00 H new ATOM 0 HA TRP A 13 32.264 0.679 -0.885 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.884 0.481 -0.227 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.248 -0.970 0.687 1.00 0.00 H new ATOM 0 HD1 TRP A 13 31.036 2.840 0.768 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.503 3.538 3.215 1.00 0.00 H new ATOM 0 HE3 TRP A 13 30.885 -1.792 2.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.761 2.242 5.700 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.253 -1.992 5.331 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.684 0.002 6.709 1.00 0.00 H new ATOM 197 N LEU A 14 32.754 -2.287 0.516 1.00 0.00 N ATOM 198 CA LEU A 14 33.734 -3.103 1.236 1.00 0.00 C ATOM 199 C LEU A 14 35.038 -3.198 0.443 1.00 0.00 C ATOM 200 O LEU A 14 36.128 -3.063 1.001 1.00 0.00 O ATOM 201 CB LEU A 14 33.191 -4.518 1.473 1.00 0.00 C ATOM 202 CG LEU A 14 32.019 -4.633 2.449 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.431 -6.034 2.392 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.460 -4.304 3.869 1.00 0.00 C ATOM 0 H LEU A 14 31.907 -2.789 0.248 1.00 0.00 H new ATOM 0 HA LEU A 14 33.925 -2.624 2.196 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.881 -4.932 0.514 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.006 -5.141 1.840 1.00 0.00 H new ATOM 0 HG LEU A 14 31.255 -3.913 2.156 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.597 -6.107 3.090 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.078 -6.239 1.382 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.196 -6.761 2.664 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.609 -4.393 4.544 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.242 -4.998 4.177 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.845 -3.285 3.903 1.00 0.00 H new ATOM 216 N ALA A 15 34.907 -3.436 -0.866 1.00 0.00 N ATOM 217 CA ALA A 15 36.058 -3.557 -1.762 1.00 0.00 C ATOM 218 C ALA A 15 36.916 -2.290 -1.767 1.00 0.00 C ATOM 219 O ALA A 15 38.131 -2.359 -1.962 1.00 0.00 O ATOM 220 CB ALA A 15 35.589 -3.882 -3.175 1.00 0.00 C ATOM 0 H ALA A 15 34.006 -3.549 -1.330 1.00 0.00 H new ATOM 0 HA ALA A 15 36.681 -4.371 -1.390 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.453 -3.970 -3.834 1.00 0.00 H new ATOM 0 HB2 ALA A 15 35.040 -4.824 -3.169 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.938 -3.085 -3.535 1.00 0.00 H new ATOM 226 N ASP A 16 36.281 -1.135 -1.555 1.00 0.00 N ATOM 227 CA ASP A 16 36.991 0.145 -1.538 1.00 0.00 C ATOM 228 C ASP A 16 37.529 0.485 -0.139 1.00 0.00 C ATOM 229 O ASP A 16 37.874 1.637 0.130 1.00 0.00 O ATOM 230 CB ASP A 16 36.063 1.261 -2.029 1.00 0.00 C ATOM 231 CG ASP A 16 36.743 2.194 -3.014 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.497 3.085 -2.567 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.523 2.032 -4.232 1.00 0.00 O1- ATOM 0 H ASP A 16 35.277 -1.060 -1.393 1.00 0.00 H new ATOM 0 HA ASP A 16 37.847 0.058 -2.207 1.00 0.00 H new ATOM 0 HB2 ASP A 16 35.186 0.818 -2.500 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.709 1.837 -1.174 1.00 0.00 H new