USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 118 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 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.202 K(o=-0.2,f=-1.3) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N ALA A 3 2.376 -3.866 0.614 1.00 51.15 N ATOM 19 CA ALA A 3 1.832 -4.814 1.578 1.00 64.20 C ATOM 20 C ALA A 3 1.091 -5.947 0.876 1.00 12.22 C ATOM 21 O ALA A 3 0.967 -7.048 1.414 1.00 72.25 O ATOM 22 CB ALA A 3 0.909 -4.102 2.555 1.00 21.04 C ATOM 0 HA ALA A 3 2.664 -5.248 2.132 1.00 64.20 H new ATOM 0 HB1 ALA A 3 0.510 -4.822 3.269 1.00 21.04 H new ATOM 0 HB2 ALA A 3 1.468 -3.333 3.089 1.00 21.04 H new ATOM 0 HB3 ALA A 3 0.087 -3.640 2.008 1.00 21.04 H new ATOM 28 N LEU A 4 0.599 -5.670 -0.326 1.00 54.42 N ATOM 29 CA LEU A 4 -0.132 -6.666 -1.102 1.00 12.20 C ATOM 30 C LEU A 4 0.817 -7.479 -1.976 1.00 22.11 C ATOM 31 O LEU A 4 0.454 -8.540 -2.482 1.00 32.42 O ATOM 32 CB LEU A 4 -1.190 -5.987 -1.973 1.00 51.44 C ATOM 33 CG LEU A 4 -2.385 -6.852 -2.375 1.00 15.44 C ATOM 34 CD1 LEU A 4 -3.514 -6.703 -1.366 1.00 53.14 C ATOM 35 CD2 LEU A 4 -2.864 -6.485 -3.772 1.00 11.02 C ATOM 0 H LEU A 4 0.693 -4.764 -0.785 1.00 54.42 H new ATOM 0 HA LEU A 4 -0.625 -7.344 -0.405 1.00 12.20 H new ATOM 0 HB2 LEU A 4 -1.563 -5.112 -1.441 1.00 51.44 H new ATOM 0 HB3 LEU A 4 -0.707 -5.626 -2.881 1.00 51.44 H new ATOM 0 HG LEU A 4 -2.068 -7.895 -2.384 1.00 15.44 H new ATOM 0 HD11 LEU A 4 -4.356 -7.326 -1.668 1.00 53.14 H new ATOM 0 HD12 LEU A 4 -3.166 -7.016 -0.382 1.00 53.14 H new ATOM 0 HD13 LEU A 4 -3.830 -5.661 -1.325 1.00 53.14 H new ATOM 0 HD21 LEU A 4 -3.715 -7.111 -4.041 1.00 11.02 H new ATOM 0 HD22 LEU A 4 -3.164 -5.437 -3.790 1.00 11.02 H new ATOM 0 HD23 LEU A 4 -2.057 -6.644 -4.487 1.00 11.02 H new ATOM 47 N GLN A 5 2.035 -6.974 -2.147 1.00 31.44 N ATOM 48 CA GLN A 5 3.037 -7.656 -2.958 1.00 53.41 C ATOM 49 C GLN A 5 3.573 -8.889 -2.239 1.00 1.11 C ATOM 50 O GLN A 5 4.174 -9.768 -2.858 1.00 1.42 O ATOM 51 CB GLN A 5 4.187 -6.704 -3.291 1.00 2.13 C ATOM 52 CG GLN A 5 4.956 -7.093 -4.543 1.00 54.24 C ATOM 53 CD GLN A 5 6.045 -6.098 -4.893 1.00 15.54 C ATOM 54 OE1 GLN A 5 5.777 -4.913 -5.096 1.00 10.14 O ATOM 55 NE2 GLN A 5 7.282 -6.574 -4.964 1.00 72.33 N ATOM 0 H GLN A 5 2.351 -6.096 -1.735 1.00 31.44 H new ATOM 0 HA GLN A 5 2.561 -7.978 -3.884 1.00 53.41 H new ATOM 0 HB2 GLN A 5 3.789 -5.697 -3.417 1.00 2.13 H new ATOM 0 HB3 GLN A 5 4.876 -6.671 -2.447 1.00 2.13 H new ATOM 0 HG2 GLN A 5 5.401 -8.078 -4.400 1.00 54.24 H new ATOM 0 HG3 GLN A 5 4.262 -7.176 -5.380 1.00 54.24 H new ATOM 0 HE21 GLN A 5 7.459 -7.563 -4.788 1.00 72.33 H new ATOM 0 HE22 GLN A 5 8.056 -5.951 -5.194 1.00 72.33 H new ATOM 64 N ILE A 6 3.352 -8.947 -0.930 1.00 61.30 N ATOM 65 CA ILE A 6 3.813 -10.073 -0.128 1.00 32.55 C ATOM 66 C ILE A 6 2.879 -11.270 -0.273 1.00 22.42 C ATOM 67 O ILE A 6 3.284 -12.359 -0.680 1.00 61.24 O ATOM 68 CB ILE A 6 3.919 -9.697 1.362 1.00 32.21 C ATOM 69 CG1 ILE A 6 5.297 -9.106 1.664 1.00 25.45 C ATOM 70 CG2 ILE A 6 3.655 -10.914 2.236 1.00 71.31 C ATOM 71 CD1 ILE A 6 5.296 -8.130 2.820 1.00 43.24 C ATOM 0 H ILE A 6 2.857 -8.228 -0.403 1.00 61.30 H new ATOM 0 HA ILE A 6 4.803 -10.340 -0.498 1.00 32.55 H new ATOM 0 HB ILE A 6 3.164 -8.943 1.586 1.00 32.21 H new ATOM 0 HG12 ILE A 6 5.991 -9.917 1.885 1.00 25.45 H new ATOM 0 HG13 ILE A 6 5.670 -8.601 0.773 1.00 25.45 H new ATOM 0 HG21 ILE A 6 3.734 -10.632 3.286 1.00 71.31 H new ATOM 0 HG22 ILE A 6 2.653 -11.295 2.037 1.00 71.31 H new ATOM 0 HG23 ILE A 6 4.389 -11.688 2.013 1.00 71.31 H new ATOM 0 HD11 ILE A 6 6.306 -7.751 2.977 1.00 43.24 H new ATOM 0 HD12 ILE A 6 4.628 -7.299 2.594 1.00 43.24 H new ATOM 0 HD13 ILE A 6 4.954 -8.636 3.723 1.00 43.24 H new ATOM 83 N PRO A 7 1.598 -11.066 0.067 1.00 53.24 N ATOM 84 CA PRO A 7 0.579 -12.116 -0.020 1.00 14.03 C ATOM 85 C PRO A 7 0.241 -12.479 -1.462 1.00 11.22 C ATOM 86 O PRO A 7 -0.349 -13.527 -1.727 1.00 41.50 O ATOM 87 CB PRO A 7 -0.635 -11.490 0.672 1.00 21.45 C ATOM 88 CG PRO A 7 -0.441 -10.021 0.522 1.00 0.02 C ATOM 89 CD PRO A 7 1.045 -9.793 0.560 1.00 31.43 C ATOM 0 HA PRO A 7 0.914 -13.048 0.436 1.00 14.03 H new ATOM 0 HB2 PRO A 7 -1.566 -11.816 0.209 1.00 21.45 H new ATOM 0 HB3 PRO A 7 -0.684 -11.778 1.722 1.00 21.45 H new ATOM 0 HG2 PRO A 7 -0.866 -9.665 -0.416 1.00 0.02 H new ATOM 0 HG3 PRO A 7 -0.940 -9.478 1.325 1.00 0.02 H new ATOM 0 HD2 PRO A 7 1.339 -8.955 -0.072 1.00 31.43 H new ATOM 0 HD3 PRO A 7 1.391 -9.568 1.569 1.00 31.43 H new ATOM 97 N PHE A 8 0.619 -11.607 -2.391 1.00 13.35 N ATOM 98 CA PHE A 8 0.355 -11.835 -3.806 1.00 62.44 C ATOM 99 C PHE A 8 1.212 -12.979 -4.341 1.00 61.12 C ATOM 100 O PHE A 8 0.789 -13.725 -5.224 1.00 23.54 O ATOM 101 CB PHE A 8 0.626 -10.562 -4.610 1.00 10.44 C ATOM 102 CG PHE A 8 0.543 -10.761 -6.096 1.00 62.20 C ATOM 103 CD1 PHE A 8 -0.526 -11.439 -6.659 1.00 14.32 C ATOM 104 CD2 PHE A 8 1.535 -10.271 -6.930 1.00 53.15 C ATOM 105 CE1 PHE A 8 -0.604 -11.624 -8.026 1.00 75.41 C ATOM 106 CE2 PHE A 8 1.462 -10.453 -8.299 1.00 32.13 C ATOM 107 CZ PHE A 8 0.390 -11.130 -8.847 1.00 41.12 C ATOM 0 H PHE A 8 1.109 -10.736 -2.189 1.00 13.35 H new ATOM 0 HA PHE A 8 -0.695 -12.108 -3.914 1.00 62.44 H new ATOM 0 HB2 PHE A 8 -0.090 -9.796 -4.314 1.00 10.44 H new ATOM 0 HB3 PHE A 8 1.617 -10.186 -4.357 1.00 10.44 H new ATOM 0 HD1 PHE A 8 -1.307 -11.827 -6.022 1.00 14.32 H new ATOM 0 HD2 PHE A 8 2.375 -9.741 -6.506 1.00 53.15 H new ATOM 0 HE1 PHE A 8 -1.442 -12.155 -8.452 1.00 75.41 H new ATOM 0 HE2 PHE A 8 2.242 -10.066 -8.938 1.00 32.13 H new ATOM 0 HZ PHE A 8 0.329 -11.273 -9.916 1.00 41.12 H new ATOM 117 N ALA A 9 2.419 -13.109 -3.800 1.00 61.33 N ATOM 118 CA ALA A 9 3.335 -14.162 -4.221 1.00 43.12 C ATOM 119 C ALA A 9 2.830 -15.534 -3.790 1.00 22.45 C ATOM 120 O ALA A 9 2.868 -16.491 -4.562 1.00 65.33 O ATOM 121 CB ALA A 9 4.726 -13.908 -3.658 1.00 14.33 C ATOM 0 H ALA A 9 2.785 -12.498 -3.070 1.00 61.33 H new ATOM 0 HA ALA A 9 3.388 -14.149 -5.310 1.00 43.12 H new ATOM 0 HB1 ALA A 9 5.400 -14.702 -3.980 1.00 14.33 H new ATOM 0 HB2 ALA A 9 5.096 -12.949 -4.021 1.00 14.33 H new ATOM 0 HB3 ALA A 9 4.680 -13.891 -2.569 1.00 14.33 H new ATOM 127 N MET A 10 2.358 -15.623 -2.550 1.00 60.24 N ATOM 128 CA MET A 10 1.845 -16.880 -2.017 1.00 12.42 C ATOM 129 C MET A 10 0.441 -17.161 -2.543 1.00 11.30 C ATOM 130 O MET A 10 0.067 -18.314 -2.751 1.00 35.43 O ATOM 131 CB MET A 10 1.831 -16.841 -0.487 1.00 53.14 C ATOM 132 CG MET A 10 0.806 -15.876 0.087 1.00 71.04 C ATOM 133 SD MET A 10 0.986 -15.650 1.866 1.00 13.24 S ATOM 134 CE MET A 10 -0.591 -16.270 2.447 1.00 11.24 C ATOM 0 H MET A 10 2.320 -14.841 -1.897 1.00 60.24 H new ATOM 0 HA MET A 10 2.505 -17.683 -2.347 1.00 12.42 H new ATOM 0 HB2 MET A 10 1.627 -17.842 -0.108 1.00 53.14 H new ATOM 0 HB3 MET A 10 2.822 -16.561 -0.130 1.00 53.14 H new ATOM 0 HG2 MET A 10 0.903 -14.911 -0.410 1.00 71.04 H new ATOM 0 HG3 MET A 10 -0.196 -16.246 -0.129 1.00 71.04 H new ATOM 0 HE1 MET A 10 -0.633 -16.196 3.534 1.00 11.24 H new ATOM 0 HE2 MET A 10 -1.397 -15.679 2.012 1.00 11.24 H new ATOM 0 HE3 MET A 10 -0.704 -17.312 2.149 1.00 11.24 H new ATOM 144 N GLN A 11 -0.330 -16.099 -2.756 1.00 31.24 N ATOM 145 CA GLN A 11 -1.693 -16.233 -3.256 1.00 61.55 C ATOM 146 C GLN A 11 -1.709 -16.939 -4.608 1.00 62.33 C ATOM 147 O GLN A 11 -2.694 -17.580 -4.973 1.00 53.33 O ATOM 148 CB GLN A 11 -2.352 -14.858 -3.378 1.00 20.51 C ATOM 149 CG GLN A 11 -3.716 -14.895 -4.048 1.00 0.30 C ATOM 150 CD GLN A 11 -3.687 -14.344 -5.460 1.00 14.51 C ATOM 151 OE1 GLN A 11 -2.984 -13.374 -5.746 1.00 54.11 O ATOM 152 NE2 GLN A 11 -4.453 -14.960 -6.352 1.00 74.41 N ATOM 0 H GLN A 11 -0.034 -15.137 -2.590 1.00 31.24 H new ATOM 0 HA GLN A 11 -2.257 -16.836 -2.544 1.00 61.55 H new ATOM 0 HB2 GLN A 11 -2.457 -14.425 -2.383 1.00 20.51 H new ATOM 0 HB3 GLN A 11 -1.695 -14.199 -3.945 1.00 20.51 H new ATOM 0 HG2 GLN A 11 -4.078 -15.923 -4.070 1.00 0.30 H new ATOM 0 HG3 GLN A 11 -4.425 -14.320 -3.452 1.00 0.30 H new ATOM 0 HE21 GLN A 11 -5.020 -15.760 -6.072 1.00 74.41 H new ATOM 0 HE22 GLN A 11 -4.475 -14.633 -7.318 1.00 74.41 H new ATOM 161 N MET A 12 -0.611 -16.817 -5.347 1.00 62.11 N ATOM 162 CA MET A 12 -0.499 -17.445 -6.659 1.00 10.52 C ATOM 163 C MET A 12 0.105 -18.841 -6.544 1.00 13.41 C ATOM 164 O MET A 12 -0.200 -19.726 -7.342 1.00 34.42 O ATOM 165 CB MET A 12 0.355 -16.582 -7.589 1.00 43.34 C ATOM 166 CG MET A 12 -0.423 -15.986 -8.751 1.00 15.21 C ATOM 167 SD MET A 12 0.634 -15.113 -9.922 1.00 25.24 S ATOM 168 CE MET A 12 -0.586 -14.211 -10.873 1.00 44.20 C ATOM 0 H MET A 12 0.213 -16.289 -5.060 1.00 62.11 H new ATOM 0 HA MET A 12 -1.501 -17.536 -7.078 1.00 10.52 H new ATOM 0 HB2 MET A 12 0.804 -15.774 -7.011 1.00 43.34 H new ATOM 0 HB3 MET A 12 1.173 -17.186 -7.982 1.00 43.34 H new ATOM 0 HG2 MET A 12 -0.956 -16.781 -9.272 1.00 15.21 H new ATOM 0 HG3 MET A 12 -1.175 -15.298 -8.364 1.00 15.21 H new ATOM 0 HE1 MET A 12 -0.085 -13.621 -11.641 1.00 44.20 H new ATOM 0 HE2 MET A 12 -1.272 -14.914 -11.346 1.00 44.20 H new ATOM 0 HE3 MET A 12 -1.145 -13.548 -10.212 1.00 44.20 H new ATOM 178 N ALA A 13 0.963 -19.029 -5.547 1.00 33.23 N ATOM 179 CA ALA A 13 1.608 -20.318 -5.327 1.00 55.11 C ATOM 180 C ALA A 13 0.579 -21.441 -5.255 1.00 72.31 C ATOM 181 O ALA A 13 0.799 -22.532 -5.782 1.00 75.03 O ATOM 182 CB ALA A 13 2.441 -20.281 -4.055 1.00 44.10 C ATOM 0 H ALA A 13 1.228 -18.305 -4.879 1.00 33.23 H new ATOM 0 HA ALA A 13 2.266 -20.517 -6.173 1.00 55.11 H new ATOM 0 HB1 ALA A 13 2.917 -21.250 -3.903 1.00 44.10 H new ATOM 0 HB2 ALA A 13 3.207 -19.511 -4.144 1.00 44.10 H new ATOM 0 HB3 ALA A 13 1.797 -20.056 -3.205 1.00 44.10 H new ATOM 188 N TYR A 14 -0.543 -21.168 -4.599 1.00 74.11 N ATOM 189 CA TYR A 14 -1.605 -22.157 -4.455 1.00 61.45 C ATOM 190 C TYR A 14 -2.625 -22.029 -5.582 1.00 54.13 C ATOM 191 O TYR A 14 -3.251 -23.010 -5.983 1.00 33.53 O ATOM 192 CB TYR A 14 -2.300 -21.998 -3.102 1.00 41.43 C ATOM 193 CG TYR A 14 -3.554 -21.156 -3.161 1.00 53.45 C ATOM 194 CD1 TYR A 14 -3.483 -19.778 -3.332 1.00 24.44 C ATOM 195 CD2 TYR A 14 -4.811 -21.737 -3.046 1.00 51.34 C ATOM 196 CE1 TYR A 14 -4.626 -19.005 -3.386 1.00 1.24 C ATOM 197 CE2 TYR A 14 -5.960 -20.971 -3.101 1.00 24.22 C ATOM 198 CZ TYR A 14 -5.862 -19.606 -3.270 1.00 41.23 C ATOM 199 OH TYR A 14 -7.004 -18.840 -3.324 1.00 3.45 O ATOM 0 H TYR A 14 -0.741 -20.270 -4.158 1.00 74.11 H new ATOM 0 HA TYR A 14 -1.153 -23.148 -4.509 1.00 61.45 H new ATOM 0 HB2 TYR A 14 -2.553 -22.985 -2.715 1.00 41.43 H new ATOM 0 HB3 TYR A 14 -1.603 -21.547 -2.396 1.00 41.43 H new ATOM 0 HD1 TYR A 14 -2.517 -19.304 -3.424 1.00 24.44 H new ATOM 0 HD2 TYR A 14 -4.891 -22.806 -2.911 1.00 51.34 H new ATOM 0 HE1 TYR A 14 -4.553 -17.936 -3.518 1.00 1.24 H new ATOM 0 HE2 TYR A 14 -6.929 -21.439 -3.012 1.00 24.22 H new ATOM 0 HH TYR A 14 -7.790 -19.417 -3.228 1.00 3.45 H new ATOM 209 N ARG A 15 -2.787 -20.811 -6.090 1.00 23.24 N ATOM 210 CA ARG A 15 -3.731 -20.553 -7.170 1.00 0.52 C ATOM 211 C ARG A 15 -3.439 -21.446 -8.372 1.00 54.53 C ATOM 212 O ARG A 15 -4.315 -21.692 -9.202 1.00 64.43 O ATOM 213 CB ARG A 15 -3.671 -19.082 -7.587 1.00 13.12 C ATOM 214 CG ARG A 15 -4.680 -18.712 -8.662 1.00 34.14 C ATOM 215 CD ARG A 15 -3.998 -18.130 -9.889 1.00 52.45 C ATOM 216 NE ARG A 15 -3.791 -19.134 -10.929 1.00 32.40 N ATOM 217 CZ ARG A 15 -3.244 -18.868 -12.110 1.00 22.33 C ATOM 218 NH1 ARG A 15 -2.850 -17.636 -12.399 1.00 10.31 N ATOM 219 NH2 ARG A 15 -3.089 -19.836 -13.004 1.00 22.42 N ATOM 0 H ARG A 15 -2.276 -19.988 -5.771 1.00 23.24 H new ATOM 0 HA ARG A 15 -4.733 -20.780 -6.806 1.00 0.52 H new ATOM 0 HB2 ARG A 15 -3.841 -18.457 -6.710 1.00 13.12 H new ATOM 0 HB3 ARG A 15 -2.668 -18.856 -7.949 1.00 13.12 H new ATOM 0 HG2 ARG A 15 -5.251 -19.596 -8.947 1.00 34.14 H new ATOM 0 HG3 ARG A 15 -5.391 -17.989 -8.262 1.00 34.14 H new ATOM 0 HD2 ARG A 15 -4.603 -17.315 -10.287 1.00 52.45 H new ATOM 0 HD3 ARG A 15 -3.037 -17.703 -9.601 1.00 52.45 H new ATOM 0 HE ARG A 15 -4.083 -20.093 -10.738 1.00 32.40 H new ATOM 0 HH11 ARG A 15 -2.966 -16.889 -11.714 1.00 10.31 H new ATOM 0 HH12 ARG A 15 -2.430 -17.434 -13.307 1.00 10.31 H new ATOM 0 HH21 ARG A 15 -3.390 -20.786 -12.785 1.00 22.42 H new ATOM 0 HH22 ARG A 15 -2.669 -19.631 -13.910 1.00 22.42 H new ATOM 233 N PHE A 16 -2.204 -21.926 -8.460 1.00 24.53 N ATOM 234 CA PHE A 16 -1.796 -22.791 -9.561 1.00 42.32 C ATOM 235 C PHE A 16 -2.774 -23.949 -9.734 1.00 62.15 C ATOM 236 O PHE A 16 -2.619 -24.775 -10.633 1.00 72.11 O ATOM 237 CB PHE A 16 -0.385 -23.331 -9.318 1.00 32.31 C ATOM 238 CG PHE A 16 0.662 -22.258 -9.235 1.00 42.05 C ATOM 239 CD1 PHE A 16 0.453 -21.021 -9.823 1.00 50.20 C ATOM 240 CD2 PHE A 16 1.856 -22.487 -8.571 1.00 3.52 C ATOM 241 CE1 PHE A 16 1.415 -20.031 -9.749 1.00 14.33 C ATOM 242 CE2 PHE A 16 2.821 -21.500 -8.493 1.00 23.21 C ATOM 243 CZ PHE A 16 2.601 -20.271 -9.084 1.00 32.34 C ATOM 0 H PHE A 16 -1.467 -21.731 -7.782 1.00 24.53 H new ATOM 0 HA PHE A 16 -1.797 -22.198 -10.476 1.00 42.32 H new ATOM 0 HB2 PHE A 16 -0.379 -23.905 -8.392 1.00 32.31 H new ATOM 0 HB3 PHE A 16 -0.125 -24.020 -10.122 1.00 32.31 H new ATOM 0 HD1 PHE A 16 -0.472 -20.828 -10.345 1.00 50.20 H new ATOM 0 HD2 PHE A 16 2.035 -23.447 -8.109 1.00 3.52 H new ATOM 0 HE1 PHE A 16 1.239 -19.071 -10.211 1.00 14.33 H new ATOM 0 HE2 PHE A 16 3.747 -21.690 -7.970 1.00 23.21 H new ATOM 0 HZ PHE A 16 3.355 -19.500 -9.026 1.00 32.34 H new