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) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -73:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 25.321 -5.424 2.985 1.00 0.00 N ATOM 21 CA ALA A 2 26.286 -4.371 3.309 1.00 0.00 C ATOM 22 C ALA A 2 26.428 -3.372 2.158 1.00 0.00 C ATOM 23 O ALA A 2 26.700 -2.193 2.386 1.00 0.00 O ATOM 24 CB ALA A 2 27.640 -4.972 3.661 1.00 0.00 C ATOM 0 HA ALA A 2 25.908 -3.831 4.177 1.00 0.00 H new ATOM 0 HB1 ALA A 2 28.342 -4.173 3.898 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.533 -5.629 4.524 1.00 0.00 H new ATOM 0 HB3 ALA A 2 28.015 -5.545 2.813 1.00 0.00 H new ATOM 30 N TYR A 3 26.236 -3.850 0.923 1.00 0.00 N ATOM 31 CA TYR A 3 26.336 -2.996 -0.261 1.00 0.00 C ATOM 32 C TYR A 3 25.257 -1.910 -0.252 1.00 0.00 C ATOM 33 O TYR A 3 25.508 -0.780 -0.674 1.00 0.00 O ATOM 34 CB TYR A 3 26.224 -3.837 -1.537 1.00 0.00 C ATOM 35 CG TYR A 3 26.711 -3.124 -2.781 1.00 0.00 C ATOM 36 CD1 TYR A 3 28.065 -3.070 -3.092 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.814 -2.508 -3.645 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.509 -2.421 -4.229 1.00 0.00 C ATOM 39 CE2 TYR A 3 26.252 -1.858 -4.783 1.00 0.00 C ATOM 40 CZ TYR A 3 27.599 -1.818 -5.070 1.00 0.00 C ATOM 41 OH TYR A 3 28.039 -1.171 -6.204 1.00 0.00 O ATOM 0 H TYR A 3 26.011 -4.824 0.720 1.00 0.00 H new ATOM 0 HA TYR A 3 27.311 -2.509 -0.241 1.00 0.00 H new ATOM 0 HB2 TYR A 3 26.797 -4.755 -1.408 1.00 0.00 H new ATOM 0 HB3 TYR A 3 25.183 -4.128 -1.680 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.781 -3.542 -2.435 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.757 -2.538 -3.424 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.564 -2.387 -4.457 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.542 -1.384 -5.444 1.00 0.00 H new ATOM 0 HH TYR A 3 27.271 -0.801 -6.688 1.00 0.00 H new ATOM 51 N ALA A 4 24.062 -2.255 0.241 1.00 0.00 N ATOM 52 CA ALA A 4 22.956 -1.302 0.314 1.00 0.00 C ATOM 53 C ALA A 4 23.351 -0.074 1.136 1.00 0.00 C ATOM 54 O ALA A 4 23.130 1.062 0.713 1.00 0.00 O ATOM 55 CB ALA A 4 21.721 -1.965 0.907 1.00 0.00 C ATOM 0 H ALA A 4 23.839 -3.186 0.594 1.00 0.00 H new ATOM 0 HA ALA A 4 22.721 -0.973 -0.698 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.907 -1.242 0.954 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.423 -2.806 0.281 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.947 -2.323 1.911 1.00 0.00 H new ATOM 61 N GLN A 5 23.951 -0.316 2.305 1.00 0.00 N ATOM 62 CA GLN A 5 24.394 0.767 3.182 1.00 0.00 C ATOM 63 C GLN A 5 25.659 1.432 2.633 1.00 0.00 C ATOM 64 O GLN A 5 25.867 2.632 2.821 1.00 0.00 O ATOM 65 CB GLN A 5 24.653 0.236 4.596 1.00 0.00 C ATOM 66 CG GLN A 5 23.383 -0.052 5.381 1.00 0.00 C ATOM 67 CD GLN A 5 23.472 0.405 6.824 1.00 0.00 C ATOM 68 OE1 GLN A 5 23.318 1.590 7.123 1.00 0.00 O ATOM 69 NE2 GLN A 5 23.725 -0.534 7.733 1.00 0.00 N ATOM 0 H GLN A 5 24.140 -1.252 2.664 1.00 0.00 H new ATOM 0 HA GLN A 5 23.601 1.514 3.223 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.244 -0.678 4.529 1.00 0.00 H new ATOM 0 HB3 GLN A 5 25.252 0.963 5.144 1.00 0.00 H new ATOM 0 HG2 GLN A 5 22.541 0.445 4.898 1.00 0.00 H new ATOM 0 HG3 GLN A 5 23.179 -1.122 5.355 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.846 -1.505 7.444 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.798 -0.283 8.719 1.00 0.00 H new ATOM 78 N TRP A 6 26.492 0.642 1.948 1.00 0.00 N ATOM 79 CA TRP A 6 27.733 1.144 1.358 1.00 0.00 C ATOM 80 C TRP A 6 27.449 2.299 0.394 1.00 0.00 C ATOM 81 O TRP A 6 28.126 3.328 0.435 1.00 0.00 O ATOM 82 CB TRP A 6 28.465 0.008 0.631 1.00 0.00 C ATOM 83 CG TRP A 6 29.796 0.406 0.067 1.00 0.00 C ATOM 84 CD1 TRP A 6 30.948 0.645 0.761 1.00 0.00 C ATOM 85 CD2 TRP A 6 30.110 0.608 -1.315 1.00 0.00 C ATOM 86 NE1 TRP A 6 31.953 0.994 -0.105 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.466 0.977 -1.385 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.376 0.515 -2.499 1.00 0.00 C ATOM 89 CZ2 TRP A 6 32.100 1.252 -2.593 1.00 0.00 C ATOM 90 CZ3 TRP A 6 30.008 0.789 -3.699 1.00 0.00 C ATOM 91 CH2 TRP A 6 31.359 1.154 -3.735 1.00 0.00 C ATOM 0 H TRP A 6 26.326 -0.352 1.789 1.00 0.00 H new ATOM 0 HA TRP A 6 28.370 1.520 2.159 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.608 -0.821 1.324 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.833 -0.359 -0.178 1.00 0.00 H new ATOM 0 HD1 TRP A 6 31.052 0.570 1.833 1.00 0.00 H new ATOM 0 HE1 TRP A 6 32.909 1.228 0.161 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.333 0.234 -2.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 33.142 1.533 -2.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.451 0.720 -4.622 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.825 1.363 -4.687 1.00 0.00 H new ATOM 102 N LEU A 7 26.435 2.127 -0.459 1.00 0.00 N ATOM 103 CA LEU A 7 26.047 3.162 -1.418 1.00 0.00 C ATOM 104 C LEU A 7 25.471 4.380 -0.695 1.00 0.00 C ATOM 105 O LEU A 7 25.752 5.521 -1.063 1.00 0.00 O ATOM 106 CB LEU A 7 25.011 2.620 -2.410 1.00 0.00 C ATOM 107 CG LEU A 7 25.529 1.580 -3.411 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.376 0.993 -4.211 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.570 2.189 -4.345 1.00 0.00 C ATOM 0 H LEU A 7 25.869 1.280 -0.504 1.00 0.00 H new ATOM 0 HA LEU A 7 26.941 3.462 -1.965 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.191 2.176 -1.845 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.596 3.459 -2.968 1.00 0.00 H new ATOM 0 HG LEU A 7 26.008 0.779 -2.848 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.761 0.257 -4.917 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.671 0.512 -3.533 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.870 1.789 -4.757 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.920 1.430 -5.044 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.123 3.014 -4.899 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.412 2.559 -3.760 1.00 0.00 H new ATOM 121 N ALA A 8 24.666 4.122 0.342 1.00 0.00 N ATOM 122 CA ALA A 8 24.046 5.188 1.128 1.00 0.00 C ATOM 123 C ALA A 8 25.091 6.054 1.837 1.00 0.00 C ATOM 124 O ALA A 8 24.836 7.224 2.130 1.00 0.00 O ATOM 125 CB ALA A 8 23.073 4.604 2.138 1.00 0.00 C ATOM 0 H ALA A 8 24.430 3.180 0.655 1.00 0.00 H new ATOM 0 HA ALA A 8 23.500 5.830 0.436 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.620 5.410 2.715 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.294 4.050 1.614 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.606 3.932 2.810 1.00 0.00 H new ATOM 131 N ASP A 9 26.265 5.476 2.109 1.00 0.00 N ATOM 132 CA ASP A 9 27.341 6.202 2.782 1.00 0.00 C ATOM 133 C ASP A 9 28.234 6.952 1.783 1.00 0.00 C ATOM 134 O ASP A 9 29.347 7.358 2.125 1.00 0.00 O ATOM 135 CB ASP A 9 28.183 5.232 3.619 1.00 0.00 C ATOM 136 CG ASP A 9 28.769 5.889 4.854 1.00 0.00 C ATOM 137 OD1 ASP A 9 28.015 6.106 5.826 1.00 0.00 O ATOM 138 OD2 ASP A 9 29.982 6.187 4.850 1.00 0.00 O ATOM 0 H ASP A 9 26.492 4.510 1.873 1.00 0.00 H new ATOM 0 HA ASP A 9 26.884 6.944 3.436 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.565 4.386 3.920 1.00 0.00 H new ATOM 0 HB3 ASP A 9 28.991 4.834 3.005 1.00 0.00 H new ATOM 143 N GLY A 10 27.743 7.143 0.553 1.00 0.00 N ATOM 144 CA GLY A 10 28.513 7.848 -0.460 1.00 0.00 C ATOM 145 C GLY A 10 29.357 6.929 -1.334 1.00 0.00 C ATOM 146 O GLY A 10 30.148 7.410 -2.147 1.00 0.00 O ATOM 0 H GLY A 10 26.826 6.821 0.244 1.00 0.00 H new ATOM 0 HA2 GLY A 10 27.831 8.414 -1.095 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.166 8.571 0.029 1.00 0.00 H new ATOM 150 N GLY A 11 29.192 5.610 -1.175 1.00 0.00 N ATOM 151 CA GLY A 11 29.957 4.663 -1.970 1.00 0.00 C ATOM 152 C GLY A 11 31.460 4.851 -1.810 1.00 0.00 C ATOM 153 O GLY A 11 31.943 5.001 -0.688 1.00 0.00 O ATOM 0 H GLY A 11 28.544 5.186 -0.511 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.688 3.648 -1.679 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.689 4.775 -3.021 1.00 0.00 H new ATOM 157 N PRO A 12 32.231 4.852 -2.921 1.00 0.00 N ATOM 158 CA PRO A 12 33.694 5.033 -2.879 1.00 0.00 C ATOM 159 C PRO A 12 34.125 6.245 -2.045 1.00 0.00 C ATOM 160 O PRO A 12 35.188 6.225 -1.422 1.00 0.00 O ATOM 161 CB PRO A 12 34.065 5.253 -4.350 1.00 0.00 C ATOM 162 CG PRO A 12 33.005 4.545 -5.115 1.00 0.00 C ATOM 163 CD PRO A 12 31.744 4.675 -4.305 1.00 0.00 C ATOM 0 HA PRO A 12 34.187 4.180 -2.412 1.00 0.00 H new ATOM 0 HB2 PRO A 12 34.091 6.314 -4.598 1.00 0.00 H new ATOM 0 HB3 PRO A 12 35.052 4.849 -4.574 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.879 4.985 -6.104 1.00 0.00 H new ATOM 0 HG3 PRO A 12 33.266 3.497 -5.263 1.00 0.00 H new ATOM 0 HD2 PRO A 12 31.145 5.526 -4.630 1.00 0.00 H new ATOM 0 HD3 PRO A 12 31.116 3.789 -4.398 1.00 0.00 H new ATOM 171 N SER A 13 33.299 7.299 -2.045 1.00 0.00 N ATOM 172 CA SER A 13 33.595 8.525 -1.295 1.00 0.00 C ATOM 173 C SER A 13 33.899 8.231 0.177 1.00 0.00 C ATOM 174 O SER A 13 34.809 8.827 0.757 1.00 0.00 O ATOM 175 CB SER A 13 32.422 9.507 -1.394 1.00 0.00 C ATOM 176 OG SER A 13 32.772 10.778 -0.872 1.00 0.00 O ATOM 0 H SER A 13 32.418 7.326 -2.558 1.00 0.00 H new ATOM 0 HA SER A 13 34.483 8.972 -1.741 1.00 0.00 H new ATOM 0 HB2 SER A 13 32.117 9.610 -2.436 1.00 0.00 H new ATOM 0 HB3 SER A 13 31.565 9.110 -0.849 1.00 0.00 H new ATOM 0 HG SER A 13 32.007 11.385 -0.949 1.00 0.00 H new ATOM 182 N SER A 14 33.133 7.315 0.774 1.00 0.00 N ATOM 183 CA SER A 14 33.315 6.943 2.176 1.00 0.00 C ATOM 184 C SER A 14 34.732 6.431 2.455 1.00 0.00 C ATOM 185 O SER A 14 35.247 6.596 3.563 1.00 0.00 O ATOM 186 CB SER A 14 32.292 5.874 2.568 1.00 0.00 C ATOM 187 OG SER A 14 32.602 4.619 1.984 1.00 0.00 O ATOM 0 H SER A 14 32.378 6.816 0.304 1.00 0.00 H new ATOM 0 HA SER A 14 33.163 7.840 2.776 1.00 0.00 H new ATOM 0 HB2 SER A 14 32.265 5.775 3.653 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.297 6.188 2.252 1.00 0.00 H new ATOM 0 HG SER A 14 32.401 4.646 1.025 1.00 0.00 H new ATOM 193 N GLY A 15 35.351 5.800 1.455 1.00 0.00 N ATOM 194 CA GLY A 15 36.692 5.263 1.623 1.00 0.00 C ATOM 195 C GLY A 15 36.680 3.821 2.104 1.00 0.00 C ATOM 196 O GLY A 15 37.655 3.348 2.692 1.00 0.00 O ATOM 0 H GLY A 15 34.945 5.652 0.531 1.00 0.00 H new ATOM 0 HA2 GLY A 15 37.226 5.323 0.675 1.00 0.00 H new ATOM 0 HA3 GLY A 15 37.240 5.877 2.337 1.00 0.00 H new ATOM 200 N ARG A 16 35.569 3.122 1.854 1.00 0.00 N ATOM 201 CA ARG A 16 35.416 1.728 2.258 1.00 0.00 C ATOM 202 C ARG A 16 35.256 0.833 1.025 1.00 0.00 C ATOM 203 O ARG A 16 34.663 1.254 0.031 1.00 0.00 O ATOM 204 CB ARG A 16 34.193 1.591 3.178 1.00 0.00 C ATOM 205 CG ARG A 16 34.098 0.257 3.898 1.00 0.00 C ATOM 206 CD ARG A 16 33.197 0.347 5.121 1.00 0.00 C ATOM 207 NE ARG A 16 31.890 -0.274 4.893 1.00 0.00 N ATOM 208 CZ ARG A 16 30.793 0.013 5.600 1.00 0.00 C ATOM 209 NH1 ARG A 16 30.839 0.904 6.587 1.00 0.00 N ATOM 210 NH2 ARG A 16 29.647 -0.599 5.319 1.00 0.00 N ATOM 0 H ARG A 16 34.758 3.506 1.369 1.00 0.00 H new ATOM 0 HA ARG A 16 36.308 1.412 2.799 1.00 0.00 H new ATOM 0 HB2 ARG A 16 34.220 2.390 3.919 1.00 0.00 H new ATOM 0 HB3 ARG A 16 33.290 1.736 2.586 1.00 0.00 H new ATOM 0 HG2 ARG A 16 33.712 -0.500 3.215 1.00 0.00 H new ATOM 0 HG3 ARG A 16 35.094 -0.066 4.201 1.00 0.00 H new ATOM 0 HD2 ARG A 16 33.685 -0.138 5.966 1.00 0.00 H new ATOM 0 HD3 ARG A 16 33.058 1.394 5.391 1.00 0.00 H new ATOM 0 HE ARG A 16 31.813 -0.968 4.149 1.00 0.00 H new ATOM 0 HH11 ARG A 16 31.717 1.374 6.809 1.00 0.00 H new ATOM 0 HH12 ARG A 16 29.997 1.117 7.121 1.00 0.00 H new ATOM 0 HH21 ARG A 16 29.607 -1.285 4.566 1.00 0.00 H new ATOM 0 HH22 ARG A 16 28.808 -0.382 5.857 1.00 0.00 H new ATOM 224 N PRO A 17 35.779 -0.413 1.058 1.00 0.00 N ATOM 225 CA PRO A 17 35.667 -1.330 -0.081 1.00 0.00 C ATOM 226 C PRO A 17 34.247 -1.881 -0.235 1.00 0.00 C ATOM 227 O PRO A 17 33.606 -2.239 0.755 1.00 0.00 O ATOM 228 CB PRO A 17 36.650 -2.450 0.263 1.00 0.00 C ATOM 229 CG PRO A 17 36.729 -2.448 1.750 1.00 0.00 C ATOM 230 CD PRO A 17 36.511 -1.024 2.188 1.00 0.00 C ATOM 0 HA PRO A 17 35.886 -0.839 -1.029 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.300 -3.412 -0.113 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.627 -2.269 -0.185 1.00 0.00 H new ATOM 0 HG2 PRO A 17 35.973 -3.106 2.179 1.00 0.00 H new ATOM 0 HG3 PRO A 17 37.699 -2.813 2.087 1.00 0.00 H new ATOM 0 HD2 PRO A 17 35.934 -0.974 3.112 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.456 -0.514 2.374 1.00 0.00 H new ATOM 238 N PRO A 18 33.734 -1.949 -1.481 1.00 0.00 N ATOM 239 CA PRO A 18 32.379 -2.453 -1.754 1.00 0.00 C ATOM 240 C PRO A 18 32.212 -3.921 -1.354 1.00 0.00 C ATOM 241 O PRO A 18 32.806 -4.810 -1.969 1.00 0.00 O ATOM 242 CB PRO A 18 32.229 -2.289 -3.278 1.00 0.00 C ATOM 243 CG PRO A 18 33.622 -2.198 -3.797 1.00 0.00 C ATOM 244 CD PRO A 18 34.426 -1.536 -2.715 1.00 0.00 C ATOM 0 HA PRO A 18 31.624 -1.914 -1.181 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.700 -3.136 -3.715 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.657 -1.394 -3.524 1.00 0.00 H new ATOM 0 HG2 PRO A 18 34.018 -3.187 -4.027 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.657 -1.618 -4.719 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.464 -1.868 -2.725 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.437 -0.452 -2.827 1.00 0.00 H new ATOM 252 N PRO A 19 31.400 -4.193 -0.310 1.00 0.00 N ATOM 253 CA PRO A 19 31.154 -5.560 0.178 1.00 0.00 C ATOM 254 C PRO A 19 30.621 -6.489 -0.913 1.00 0.00 C ATOM 255 O PRO A 19 29.912 -6.052 -1.822 1.00 0.00 O ATOM 256 CB PRO A 19 30.090 -5.369 1.269 1.00 0.00 C ATOM 257 CG PRO A 19 30.230 -3.951 1.698 1.00 0.00 C ATOM 258 CD PRO A 19 30.662 -3.189 0.479 1.00 0.00 C ATOM 0 HA PRO A 19 32.073 -6.028 0.530 1.00 0.00 H new ATOM 0 HB2 PRO A 19 29.090 -5.568 0.884 1.00 0.00 H new ATOM 0 HB3 PRO A 19 30.253 -6.052 2.103 1.00 0.00 H new ATOM 0 HG2 PRO A 19 29.287 -3.566 2.085 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.965 -3.856 2.498 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.808 -2.794 -0.071 1.00 0.00 H new ATOM 0 HD3 PRO A 19 31.293 -2.340 0.739 1.00 0.00 H new