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= -0.0204 X(o=-0.02,f=-0.18) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -88:sc= 0.609 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 25.411 -5.402 3.022 1.00 0.00 N ATOM 21 CA ALA A 2 26.373 -4.345 3.344 1.00 0.00 C ATOM 22 C ALA A 2 26.495 -3.333 2.203 1.00 0.00 C ATOM 23 O ALA A 2 26.744 -2.150 2.443 1.00 0.00 O ATOM 24 CB ALA A 2 27.736 -4.942 3.668 1.00 0.00 C ATOM 0 HA ALA A 2 26.002 -3.817 4.223 1.00 0.00 H new ATOM 0 HB1 ALA A 2 28.437 -4.141 3.905 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.646 -5.610 4.524 1.00 0.00 H new ATOM 0 HB3 ALA A 2 28.102 -5.502 2.807 1.00 0.00 H new ATOM 30 N TYR A 3 26.312 -3.801 0.964 1.00 0.00 N ATOM 31 CA TYR A 3 26.398 -2.933 -0.211 1.00 0.00 C ATOM 32 C TYR A 3 25.339 -1.830 -0.166 1.00 0.00 C ATOM 33 O TYR A 3 25.596 -0.703 -0.593 1.00 0.00 O ATOM 34 CB TYR A 3 26.250 -3.751 -1.496 1.00 0.00 C ATOM 35 CG TYR A 3 26.587 -2.972 -2.749 1.00 0.00 C ATOM 36 CD1 TYR A 3 27.899 -2.625 -3.044 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.589 -2.581 -3.633 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.207 -1.909 -4.185 1.00 0.00 C ATOM 39 CE2 TYR A 3 25.890 -1.867 -4.776 1.00 0.00 C ATOM 40 CZ TYR A 3 27.200 -1.532 -5.048 1.00 0.00 C ATOM 41 OH TYR A 3 27.502 -0.819 -6.185 1.00 0.00 O ATOM 0 H TYR A 3 26.103 -4.776 0.751 1.00 0.00 H new ATOM 0 HA TYR A 3 27.381 -2.462 -0.203 1.00 0.00 H new ATOM 0 HB2 TYR A 3 26.897 -4.626 -1.437 1.00 0.00 H new ATOM 0 HB3 TYR A 3 25.226 -4.116 -1.569 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.691 -2.919 -2.371 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.562 -2.840 -3.423 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.232 -1.646 -4.400 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.103 -1.572 -5.454 1.00 0.00 H new ATOM 0 HH TYR A 3 26.679 -0.634 -6.684 1.00 0.00 H new ATOM 51 N ALA A 4 24.154 -2.155 0.361 1.00 0.00 N ATOM 52 CA ALA A 4 23.068 -1.182 0.469 1.00 0.00 C ATOM 53 C ALA A 4 23.508 0.027 1.295 1.00 0.00 C ATOM 54 O ALA A 4 23.266 1.173 0.909 1.00 0.00 O ATOM 55 CB ALA A 4 21.835 -1.826 1.085 1.00 0.00 C ATOM 0 H ALA A 4 23.925 -3.083 0.718 1.00 0.00 H new ATOM 0 HA ALA A 4 22.815 -0.839 -0.534 1.00 0.00 H new ATOM 0 HB1 ALA A 4 21.037 -1.087 1.158 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.506 -2.655 0.459 1.00 0.00 H new ATOM 0 HB3 ALA A 4 22.078 -2.197 2.081 1.00 0.00 H new ATOM 61 N GLN A 5 24.168 -0.241 2.424 1.00 0.00 N ATOM 62 CA GLN A 5 24.659 0.819 3.304 1.00 0.00 C ATOM 63 C GLN A 5 25.882 1.510 2.700 1.00 0.00 C ATOM 64 O GLN A 5 26.079 2.710 2.891 1.00 0.00 O ATOM 65 CB GLN A 5 25.007 0.253 4.685 1.00 0.00 C ATOM 66 CG GLN A 5 24.016 0.645 5.771 1.00 0.00 C ATOM 67 CD GLN A 5 24.652 0.708 7.148 1.00 0.00 C ATOM 68 OE1 GLN A 5 25.684 1.353 7.339 1.00 0.00 O ATOM 69 NE2 GLN A 5 24.037 0.039 8.118 1.00 0.00 N ATOM 0 H GLN A 5 24.374 -1.185 2.750 1.00 0.00 H new ATOM 0 HA GLN A 5 23.865 1.557 3.414 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.053 -0.834 4.622 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.001 0.598 4.970 1.00 0.00 H new ATOM 0 HG2 GLN A 5 23.584 1.616 5.530 1.00 0.00 H new ATOM 0 HG3 GLN A 5 23.196 -0.073 5.786 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.184 -0.483 7.916 1.00 0.00 H new ATOM 0 HE22 GLN A 5 24.418 0.047 9.064 1.00 0.00 H new ATOM 78 N TRP A 6 26.693 0.742 1.963 1.00 0.00 N ATOM 79 CA TRP A 6 27.893 1.277 1.319 1.00 0.00 C ATOM 80 C TRP A 6 27.534 2.423 0.371 1.00 0.00 C ATOM 81 O TRP A 6 28.164 3.482 0.401 1.00 0.00 O ATOM 82 CB TRP A 6 28.624 0.167 0.557 1.00 0.00 C ATOM 83 CG TRP A 6 29.946 0.594 -0.006 1.00 0.00 C ATOM 84 CD1 TRP A 6 31.100 0.821 0.687 1.00 0.00 C ATOM 85 CD2 TRP A 6 30.249 0.846 -1.382 1.00 0.00 C ATOM 86 NE1 TRP A 6 32.100 1.201 -0.174 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.602 1.224 -1.449 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.507 0.789 -2.563 1.00 0.00 C ATOM 89 CZ2 TRP A 6 32.227 1.542 -2.653 1.00 0.00 C ATOM 90 CZ3 TRP A 6 30.127 1.105 -3.755 1.00 0.00 C ATOM 91 CH2 TRP A 6 31.477 1.477 -3.791 1.00 0.00 C ATOM 0 H TRP A 6 26.538 -0.253 1.799 1.00 0.00 H new ATOM 0 HA TRP A 6 28.554 1.667 2.093 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.780 -0.679 1.226 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.988 -0.183 -0.256 1.00 0.00 H new ATOM 0 HD1 TRP A 6 31.210 0.717 1.756 1.00 0.00 H new ATOM 0 HE1 TRP A 6 33.058 1.429 0.093 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.466 0.503 -2.544 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 33.268 1.830 -2.684 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.562 1.065 -4.675 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.934 1.717 -4.740 1.00 0.00 H new ATOM 102 N LEU A 7 26.507 2.207 -0.456 1.00 0.00 N ATOM 103 CA LEU A 7 26.050 3.227 -1.399 1.00 0.00 C ATOM 104 C LEU A 7 25.467 4.424 -0.650 1.00 0.00 C ATOM 105 O LEU A 7 25.686 5.574 -1.036 1.00 0.00 O ATOM 106 CB LEU A 7 24.997 2.649 -2.351 1.00 0.00 C ATOM 107 CG LEU A 7 25.528 1.672 -3.408 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.374 1.033 -4.165 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.481 2.371 -4.373 1.00 0.00 C ATOM 0 H LEU A 7 25.978 1.336 -0.490 1.00 0.00 H new ATOM 0 HA LEU A 7 26.909 3.558 -1.983 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.238 2.139 -1.758 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.501 3.475 -2.861 1.00 0.00 H new ATOM 0 HG LEU A 7 26.086 0.888 -2.896 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.767 0.342 -4.911 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.738 0.489 -3.467 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.790 1.809 -4.660 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.842 1.655 -5.111 1.00 0.00 H new ATOM 0 HD22 LEU A 7 25.956 3.181 -4.880 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.327 2.778 -3.819 1.00 0.00 H new ATOM 121 N ALA A 8 24.731 4.141 0.430 1.00 0.00 N ATOM 122 CA ALA A 8 24.123 5.189 1.249 1.00 0.00 C ATOM 123 C ALA A 8 25.185 6.073 1.907 1.00 0.00 C ATOM 124 O ALA A 8 24.925 7.237 2.217 1.00 0.00 O ATOM 125 CB ALA A 8 23.216 4.578 2.305 1.00 0.00 C ATOM 0 H ALA A 8 24.543 3.193 0.756 1.00 0.00 H new ATOM 0 HA ALA A 8 23.525 5.819 0.591 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.771 5.371 2.906 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.426 4.005 1.819 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.799 3.919 2.948 1.00 0.00 H new ATOM 131 N ASP A 9 26.384 5.516 2.110 1.00 0.00 N ATOM 132 CA ASP A 9 27.488 6.255 2.722 1.00 0.00 C ATOM 133 C ASP A 9 28.298 7.030 1.672 1.00 0.00 C ATOM 134 O ASP A 9 29.427 7.450 1.937 1.00 0.00 O ATOM 135 CB ASP A 9 28.402 5.294 3.489 1.00 0.00 C ATOM 136 CG ASP A 9 28.982 5.921 4.742 1.00 0.00 C ATOM 137 OD1 ASP A 9 28.294 5.912 5.784 1.00 0.00 O ATOM 138 OD2 ASP A 9 30.124 6.424 4.681 1.00 0.00 O ATOM 0 H ASP A 9 26.612 4.554 1.858 1.00 0.00 H new ATOM 0 HA ASP A 9 27.062 6.980 3.416 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.839 4.401 3.760 1.00 0.00 H new ATOM 0 HB3 ASP A 9 29.215 4.973 2.838 1.00 0.00 H new ATOM 143 N GLY A 10 27.716 7.221 0.482 1.00 0.00 N ATOM 144 CA GLY A 10 28.394 7.945 -0.581 1.00 0.00 C ATOM 145 C GLY A 10 29.225 7.047 -1.483 1.00 0.00 C ATOM 146 O GLY A 10 30.099 7.537 -2.202 1.00 0.00 O ATOM 0 H GLY A 10 26.784 6.884 0.239 1.00 0.00 H new ATOM 0 HA2 GLY A 10 27.653 8.469 -1.184 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.040 8.704 -0.140 1.00 0.00 H new ATOM 150 N GLY A 11 28.959 5.736 -1.453 1.00 0.00 N ATOM 151 CA GLY A 11 29.705 4.803 -2.283 1.00 0.00 C ATOM 152 C GLY A 11 31.207 4.914 -2.067 1.00 0.00 C ATOM 153 O GLY A 11 31.658 4.928 -0.924 1.00 0.00 O ATOM 0 H GLY A 11 28.241 5.308 -0.869 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.382 3.785 -2.063 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.476 4.990 -3.332 1.00 0.00 H new ATOM 157 N PRO A 12 32.013 5.003 -3.149 1.00 0.00 N ATOM 158 CA PRO A 12 33.478 5.124 -3.038 1.00 0.00 C ATOM 159 C PRO A 12 33.913 6.216 -2.053 1.00 0.00 C ATOM 160 O PRO A 12 34.919 6.066 -1.356 1.00 0.00 O ATOM 161 CB PRO A 12 33.909 5.500 -4.461 1.00 0.00 C ATOM 162 CG PRO A 12 32.852 4.934 -5.342 1.00 0.00 C ATOM 163 CD PRO A 12 31.568 4.993 -4.560 1.00 0.00 C ATOM 0 HA PRO A 12 33.928 4.206 -2.660 1.00 0.00 H new ATOM 0 HB2 PRO A 12 33.984 6.581 -4.579 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.888 5.084 -4.700 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.770 5.506 -6.266 1.00 0.00 H new ATOM 0 HG3 PRO A 12 33.089 3.908 -5.622 1.00 0.00 H new ATOM 0 HD2 PRO A 12 30.992 5.886 -4.804 1.00 0.00 H new ATOM 0 HD3 PRO A 12 30.931 4.135 -4.772 1.00 0.00 H new ATOM 171 N SER A 13 33.150 7.313 -2.007 1.00 0.00 N ATOM 172 CA SER A 13 33.452 8.439 -1.116 1.00 0.00 C ATOM 173 C SER A 13 33.512 8.007 0.352 1.00 0.00 C ATOM 174 O SER A 13 34.277 8.576 1.134 1.00 0.00 O ATOM 175 CB SER A 13 32.408 9.547 -1.286 1.00 0.00 C ATOM 176 OG SER A 13 32.289 9.936 -2.645 1.00 0.00 O ATOM 0 H SER A 13 32.316 7.446 -2.579 1.00 0.00 H new ATOM 0 HA SER A 13 34.436 8.817 -1.395 1.00 0.00 H new ATOM 0 HB2 SER A 13 31.442 9.200 -0.919 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.688 10.410 -0.681 1.00 0.00 H new ATOM 0 HG SER A 13 31.615 10.643 -2.725 1.00 0.00 H new ATOM 182 N SER A 14 32.707 7.004 0.720 1.00 0.00 N ATOM 183 CA SER A 14 32.670 6.497 2.092 1.00 0.00 C ATOM 184 C SER A 14 34.073 6.184 2.620 1.00 0.00 C ATOM 185 O SER A 14 34.362 6.406 3.797 1.00 0.00 O ATOM 186 CB SER A 14 31.792 5.245 2.161 1.00 0.00 C ATOM 187 OG SER A 14 32.407 4.146 1.509 1.00 0.00 O ATOM 0 H SER A 14 32.070 6.527 0.082 1.00 0.00 H new ATOM 0 HA SER A 14 32.245 7.277 2.724 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.600 4.991 3.203 1.00 0.00 H new ATOM 0 HB3 SER A 14 30.826 5.450 1.699 1.00 0.00 H new ATOM 0 HG SER A 14 32.166 4.153 0.559 1.00 0.00 H new ATOM 193 N GLY A 15 34.940 5.666 1.745 1.00 0.00 N ATOM 194 CA GLY A 15 36.298 5.331 2.143 1.00 0.00 C ATOM 195 C GLY A 15 36.441 3.884 2.591 1.00 0.00 C ATOM 196 O GLY A 15 37.331 3.564 3.380 1.00 0.00 O ATOM 0 H GLY A 15 34.723 5.473 0.767 1.00 0.00 H new ATOM 0 HA2 GLY A 15 36.973 5.516 1.307 1.00 0.00 H new ATOM 0 HA3 GLY A 15 36.607 5.990 2.954 1.00 0.00 H new ATOM 200 N ARG A 16 35.563 3.008 2.090 1.00 0.00 N ATOM 201 CA ARG A 16 35.598 1.591 2.446 1.00 0.00 C ATOM 202 C ARG A 16 35.419 0.718 1.203 1.00 0.00 C ATOM 203 O ARG A 16 34.867 1.168 0.196 1.00 0.00 O ATOM 204 CB ARG A 16 34.511 1.265 3.485 1.00 0.00 C ATOM 205 CG ARG A 16 33.355 2.257 3.513 1.00 0.00 C ATOM 206 CD ARG A 16 32.662 2.278 4.867 1.00 0.00 C ATOM 207 NE ARG A 16 31.651 1.227 4.984 1.00 0.00 N ATOM 208 CZ ARG A 16 30.493 1.365 5.637 1.00 0.00 C ATOM 209 NH1 ARG A 16 30.189 2.508 6.250 1.00 0.00 N ATOM 210 NH2 ARG A 16 29.635 0.351 5.681 1.00 0.00 N ATOM 0 H ARG A 16 34.821 3.259 1.437 1.00 0.00 H new ATOM 0 HA ARG A 16 36.573 1.376 2.884 1.00 0.00 H new ATOM 0 HB2 ARG A 16 34.116 0.270 3.281 1.00 0.00 H new ATOM 0 HB3 ARG A 16 34.968 1.230 4.474 1.00 0.00 H new ATOM 0 HG2 ARG A 16 33.726 3.255 3.279 1.00 0.00 H new ATOM 0 HG3 ARG A 16 32.633 1.996 2.739 1.00 0.00 H new ATOM 0 HD2 ARG A 16 33.404 2.156 5.656 1.00 0.00 H new ATOM 0 HD3 ARG A 16 32.193 3.250 5.019 1.00 0.00 H new ATOM 0 HE ARG A 16 31.842 0.330 4.538 1.00 0.00 H new ATOM 0 HH11 ARG A 16 30.843 3.290 6.224 1.00 0.00 H new ATOM 0 HH12 ARG A 16 29.302 2.601 6.745 1.00 0.00 H new ATOM 0 HH21 ARG A 16 29.861 -0.529 5.217 1.00 0.00 H new ATOM 0 HH22 ARG A 16 28.750 0.453 6.178 1.00 0.00 H new ATOM 224 N PRO A 17 35.886 -0.544 1.253 1.00 0.00 N ATOM 225 CA PRO A 17 35.773 -1.473 0.121 1.00 0.00 C ATOM 226 C PRO A 17 34.334 -1.952 -0.096 1.00 0.00 C ATOM 227 O PRO A 17 33.650 -2.320 0.859 1.00 0.00 O ATOM 228 CB PRO A 17 36.672 -2.642 0.534 1.00 0.00 C ATOM 229 CG PRO A 17 36.664 -2.615 2.023 1.00 0.00 C ATOM 230 CD PRO A 17 36.561 -1.165 2.412 1.00 0.00 C ATOM 0 HA PRO A 17 36.062 -1.008 -0.822 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.291 -3.589 0.153 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.682 -2.524 0.141 1.00 0.00 H new ATOM 0 HG2 PRO A 17 35.824 -3.186 2.419 1.00 0.00 H new ATOM 0 HG3 PRO A 17 37.572 -3.063 2.426 1.00 0.00 H new ATOM 0 HD2 PRO A 17 35.986 -1.035 3.329 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.543 -0.726 2.587 1.00 0.00 H new ATOM 238 N PRO A 18 33.855 -1.949 -1.360 1.00 0.00 N ATOM 239 CA PRO A 18 32.490 -2.384 -1.688 1.00 0.00 C ATOM 240 C PRO A 18 32.270 -3.870 -1.398 1.00 0.00 C ATOM 241 O PRO A 18 32.860 -4.733 -2.053 1.00 0.00 O ATOM 242 CB PRO A 18 32.369 -2.106 -3.197 1.00 0.00 C ATOM 243 CG PRO A 18 33.773 -2.054 -3.694 1.00 0.00 C ATOM 244 CD PRO A 18 34.601 -1.523 -2.558 1.00 0.00 C ATOM 0 HA PRO A 18 31.744 -1.862 -1.089 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.802 -2.890 -3.698 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.849 -1.167 -3.385 1.00 0.00 H new ATOM 0 HG2 PRO A 18 34.116 -3.044 -3.996 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.853 -1.408 -4.569 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.610 -1.935 -2.570 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.699 -0.438 -2.605 1.00 0.00 H new ATOM 252 N PRO A 19 31.414 -4.188 -0.404 1.00 0.00 N ATOM 253 CA PRO A 19 31.110 -5.576 -0.020 1.00 0.00 C ATOM 254 C PRO A 19 30.664 -6.430 -1.207 1.00 0.00 C ATOM 255 O PRO A 19 30.062 -5.924 -2.157 1.00 0.00 O ATOM 256 CB PRO A 19 29.957 -5.424 0.981 1.00 0.00 C ATOM 257 CG PRO A 19 30.121 -4.055 1.541 1.00 0.00 C ATOM 258 CD PRO A 19 30.677 -3.216 0.426 1.00 0.00 C ATOM 0 HA PRO A 19 31.987 -6.083 0.383 1.00 0.00 H new ATOM 0 HB2 PRO A 19 28.990 -5.538 0.491 1.00 0.00 H new ATOM 0 HB3 PRO A 19 30.010 -6.181 1.764 1.00 0.00 H new ATOM 0 HG2 PRO A 19 29.167 -3.659 1.889 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.795 -4.062 2.398 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.885 -2.725 -0.139 1.00 0.00 H new ATOM 0 HD3 PRO A 19 31.333 -2.432 0.803 1.00 0.00 H new