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=-0.33) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0.223 X(o=0.22,f=0) 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 2.358 -3.893 0.896 1.00 2.34 N ATOM 19 CA ALA A 3 1.671 -4.833 1.772 1.00 31.53 C ATOM 20 C ALA A 3 0.968 -5.921 0.967 1.00 65.14 C ATOM 21 O ALA A 3 0.740 -7.026 1.462 1.00 44.41 O ATOM 22 CB ALA A 3 0.672 -4.100 2.655 1.00 42.30 C ATOM 0 HA ALA A 3 2.418 -5.311 2.406 1.00 31.53 H new ATOM 0 HB1 ALA A 3 0.167 -4.815 3.304 1.00 42.30 H new ATOM 0 HB2 ALA A 3 1.197 -3.364 3.265 1.00 42.30 H new ATOM 0 HB3 ALA A 3 -0.064 -3.594 2.030 1.00 42.30 H new ATOM 28 N LEU A 4 0.627 -5.602 -0.277 1.00 30.11 N ATOM 29 CA LEU A 4 -0.051 -6.553 -1.152 1.00 2.51 C ATOM 30 C LEU A 4 0.958 -7.390 -1.932 1.00 10.23 C ATOM 31 O LEU A 4 0.612 -8.426 -2.499 1.00 12.43 O ATOM 32 CB LEU A 4 -0.975 -5.814 -2.121 1.00 53.22 C ATOM 33 CG LEU A 4 -2.114 -5.015 -1.486 1.00 21.12 C ATOM 34 CD1 LEU A 4 -2.197 -3.625 -2.097 1.00 72.35 C ATOM 35 CD2 LEU A 4 -3.436 -5.751 -1.647 1.00 11.11 C ATOM 0 H LEU A 4 0.809 -4.693 -0.702 1.00 30.11 H new ATOM 0 HA LEU A 4 -0.646 -7.222 -0.530 1.00 2.51 H new ATOM 0 HB2 LEU A 4 -0.370 -5.133 -2.720 1.00 53.22 H new ATOM 0 HB3 LEU A 4 -1.408 -6.543 -2.806 1.00 53.22 H new ATOM 0 HG LEU A 4 -1.908 -4.909 -0.421 1.00 21.12 H new ATOM 0 HD11 LEU A 4 -3.013 -3.072 -1.633 1.00 72.35 H new ATOM 0 HD12 LEU A 4 -1.258 -3.097 -1.929 1.00 72.35 H new ATOM 0 HD13 LEU A 4 -2.379 -3.709 -3.168 1.00 72.35 H new ATOM 0 HD21 LEU A 4 -4.235 -5.168 -1.189 1.00 11.11 H new ATOM 0 HD22 LEU A 4 -3.649 -5.889 -2.707 1.00 11.11 H new ATOM 0 HD23 LEU A 4 -3.372 -6.724 -1.160 1.00 11.11 H new ATOM 47 N GLN A 5 2.206 -6.934 -1.953 1.00 64.32 N ATOM 48 CA GLN A 5 3.265 -7.643 -2.662 1.00 44.22 C ATOM 49 C GLN A 5 3.667 -8.911 -1.915 1.00 52.53 C ATOM 50 O GLN A 5 4.298 -9.803 -2.482 1.00 41.23 O ATOM 51 CB GLN A 5 4.484 -6.735 -2.842 1.00 35.22 C ATOM 52 CG GLN A 5 4.943 -6.613 -4.286 1.00 2.44 C ATOM 53 CD GLN A 5 5.504 -7.911 -4.832 1.00 15.00 C ATOM 54 OE1 GLN A 5 6.282 -8.594 -4.165 1.00 52.14 O ATOM 55 NE2 GLN A 5 5.110 -8.259 -6.051 1.00 73.43 N ATOM 0 H GLN A 5 2.509 -6.078 -1.488 1.00 64.32 H new ATOM 0 HA GLN A 5 2.884 -7.927 -3.643 1.00 44.22 H new ATOM 0 HB2 GLN A 5 4.247 -5.742 -2.460 1.00 35.22 H new ATOM 0 HB3 GLN A 5 5.306 -7.121 -2.239 1.00 35.22 H new ATOM 0 HG2 GLN A 5 4.103 -6.296 -4.905 1.00 2.44 H new ATOM 0 HG3 GLN A 5 5.703 -5.835 -4.357 1.00 2.44 H new ATOM 0 HE21 GLN A 5 4.464 -7.663 -6.568 1.00 73.43 H new ATOM 0 HE22 GLN A 5 5.453 -9.123 -6.471 1.00 73.43 H new ATOM 64 N ILE A 6 3.297 -8.983 -0.641 1.00 50.31 N ATOM 65 CA ILE A 6 3.618 -10.142 0.183 1.00 41.45 C ATOM 66 C ILE A 6 2.659 -11.295 -0.093 1.00 44.24 C ATOM 67 O ILE A 6 3.064 -12.393 -0.477 1.00 54.44 O ATOM 68 CB ILE A 6 3.570 -9.797 1.683 1.00 42.32 C ATOM 69 CG1 ILE A 6 4.928 -9.270 2.151 1.00 43.01 C ATOM 70 CG2 ILE A 6 3.161 -11.017 2.494 1.00 60.01 C ATOM 71 CD1 ILE A 6 6.028 -10.308 2.105 1.00 74.02 C ATOM 0 H ILE A 6 2.775 -8.253 -0.157 1.00 50.31 H new ATOM 0 HA ILE A 6 4.632 -10.445 -0.079 1.00 41.45 H new ATOM 0 HB ILE A 6 2.826 -9.016 1.838 1.00 42.32 H new ATOM 0 HG12 ILE A 6 5.214 -8.422 1.529 1.00 43.01 H new ATOM 0 HG13 ILE A 6 4.832 -8.899 3.171 1.00 43.01 H new ATOM 0 HG21 ILE A 6 3.132 -10.757 3.552 1.00 60.01 H new ATOM 0 HG22 ILE A 6 2.174 -11.352 2.175 1.00 60.01 H new ATOM 0 HG23 ILE A 6 3.884 -11.817 2.337 1.00 60.01 H new ATOM 0 HD11 ILE A 6 6.962 -9.864 2.450 1.00 74.02 H new ATOM 0 HD12 ILE A 6 5.764 -11.146 2.750 1.00 74.02 H new ATOM 0 HD13 ILE A 6 6.151 -10.662 1.082 1.00 74.02 H new ATOM 83 N PRO A 7 1.357 -11.042 0.105 1.00 41.15 N ATOM 84 CA PRO A 7 0.313 -12.046 -0.119 1.00 53.12 C ATOM 85 C PRO A 7 0.126 -12.368 -1.598 1.00 31.41 C ATOM 86 O PRO A 7 -0.468 -13.387 -1.951 1.00 61.41 O ATOM 87 CB PRO A 7 -0.945 -11.382 0.446 1.00 10.43 C ATOM 88 CG PRO A 7 -0.676 -9.919 0.352 1.00 72.42 C ATOM 89 CD PRO A 7 0.804 -9.756 0.562 1.00 72.05 C ATOM 0 HA PRO A 7 0.557 -12.999 0.351 1.00 53.12 H new ATOM 0 HB2 PRO A 7 -1.830 -11.659 -0.126 1.00 10.43 H new ATOM 0 HB3 PRO A 7 -1.124 -11.686 1.477 1.00 10.43 H new ATOM 0 HG2 PRO A 7 -0.978 -9.528 -0.620 1.00 72.42 H new ATOM 0 HG3 PRO A 7 -1.240 -9.369 1.106 1.00 72.42 H new ATOM 0 HD2 PRO A 7 1.202 -8.920 -0.014 1.00 72.05 H new ATOM 0 HD3 PRO A 7 1.043 -9.565 1.608 1.00 72.05 H new ATOM 97 N PHE A 8 0.637 -11.494 -2.459 1.00 33.15 N ATOM 98 CA PHE A 8 0.525 -11.686 -3.900 1.00 4.12 C ATOM 99 C PHE A 8 1.366 -12.875 -4.357 1.00 10.32 C ATOM 100 O PHE A 8 1.005 -13.578 -5.300 1.00 11.21 O ATOM 101 CB PHE A 8 0.966 -10.421 -4.640 1.00 31.15 C ATOM 102 CG PHE A 8 1.053 -10.597 -6.129 1.00 31.04 C ATOM 103 CD1 PHE A 8 0.022 -11.203 -6.829 1.00 43.02 C ATOM 104 CD2 PHE A 8 2.165 -10.156 -6.828 1.00 33.11 C ATOM 105 CE1 PHE A 8 0.100 -11.367 -8.199 1.00 43.23 C ATOM 106 CE2 PHE A 8 2.248 -10.317 -8.198 1.00 41.23 C ATOM 107 CZ PHE A 8 1.214 -10.922 -8.885 1.00 31.11 C ATOM 0 H PHE A 8 1.133 -10.646 -2.184 1.00 33.15 H new ATOM 0 HA PHE A 8 -0.520 -11.890 -4.134 1.00 4.12 H new ATOM 0 HB2 PHE A 8 0.265 -9.617 -4.418 1.00 31.15 H new ATOM 0 HB3 PHE A 8 1.939 -10.109 -4.262 1.00 31.15 H new ATOM 0 HD1 PHE A 8 -0.852 -11.551 -6.298 1.00 43.02 H new ATOM 0 HD2 PHE A 8 2.976 -9.681 -6.296 1.00 33.11 H new ATOM 0 HE1 PHE A 8 -0.709 -11.843 -8.733 1.00 43.23 H new ATOM 0 HE2 PHE A 8 3.121 -9.970 -8.731 1.00 41.23 H new ATOM 0 HZ PHE A 8 1.276 -11.047 -9.956 1.00 31.11 H new ATOM 117 N ALA A 9 2.489 -13.092 -3.681 1.00 4.12 N ATOM 118 CA ALA A 9 3.381 -14.195 -4.016 1.00 20.45 C ATOM 119 C ALA A 9 2.824 -15.523 -3.514 1.00 34.21 C ATOM 120 O ALA A 9 3.074 -16.574 -4.103 1.00 71.20 O ATOM 121 CB ALA A 9 4.766 -13.949 -3.436 1.00 30.45 C ATOM 0 H ALA A 9 2.803 -12.519 -2.898 1.00 4.12 H new ATOM 0 HA ALA A 9 3.458 -14.250 -5.102 1.00 20.45 H new ATOM 0 HB1 ALA A 9 5.422 -14.781 -3.694 1.00 30.45 H new ATOM 0 HB2 ALA A 9 5.173 -13.025 -3.846 1.00 30.45 H new ATOM 0 HB3 ALA A 9 4.697 -13.865 -2.351 1.00 30.45 H new ATOM 127 N MET A 10 2.068 -15.468 -2.422 1.00 55.43 N ATOM 128 CA MET A 10 1.474 -16.667 -1.842 1.00 44.12 C ATOM 129 C MET A 10 0.139 -16.988 -2.506 1.00 31.35 C ATOM 130 O MET A 10 -0.245 -18.152 -2.614 1.00 73.41 O ATOM 131 CB MET A 10 1.279 -16.487 -0.336 1.00 34.35 C ATOM 132 CG MET A 10 2.377 -17.124 0.500 1.00 3.32 C ATOM 133 SD MET A 10 2.054 -17.016 2.271 1.00 41.32 S ATOM 134 CE MET A 10 1.498 -18.683 2.616 1.00 42.02 C ATOM 0 H MET A 10 1.852 -14.606 -1.921 1.00 55.43 H new ATOM 0 HA MET A 10 2.155 -17.501 -2.015 1.00 44.12 H new ATOM 0 HB2 MET A 10 1.232 -15.422 -0.109 1.00 34.35 H new ATOM 0 HB3 MET A 10 0.319 -16.917 -0.048 1.00 34.35 H new ATOM 0 HG2 MET A 10 2.482 -18.171 0.217 1.00 3.32 H new ATOM 0 HG3 MET A 10 3.326 -16.637 0.278 1.00 3.32 H new ATOM 0 HE1 MET A 10 1.259 -18.775 3.676 1.00 42.02 H new ATOM 0 HE2 MET A 10 0.609 -18.900 2.023 1.00 42.02 H new ATOM 0 HE3 MET A 10 2.287 -19.390 2.359 1.00 42.02 H new ATOM 144 N GLN A 11 -0.563 -15.949 -2.946 1.00 70.45 N ATOM 145 CA GLN A 11 -1.856 -16.123 -3.598 1.00 1.20 C ATOM 146 C GLN A 11 -1.704 -16.869 -4.919 1.00 41.04 C ATOM 147 O GLN A 11 -2.634 -17.531 -5.380 1.00 3.30 O ATOM 148 CB GLN A 11 -2.516 -14.764 -3.839 1.00 4.11 C ATOM 149 CG GLN A 11 -3.802 -14.847 -4.644 1.00 54.41 C ATOM 150 CD GLN A 11 -3.648 -14.300 -6.049 1.00 43.44 C ATOM 151 OE1 GLN A 11 -3.677 -13.087 -6.263 1.00 23.22 O ATOM 152 NE2 GLN A 11 -3.482 -15.193 -7.018 1.00 2.12 N ATOM 0 H GLN A 11 -0.259 -14.979 -2.863 1.00 70.45 H new ATOM 0 HA GLN A 11 -2.490 -16.715 -2.939 1.00 1.20 H new ATOM 0 HB2 GLN A 11 -2.729 -14.297 -2.877 1.00 4.11 H new ATOM 0 HB3 GLN A 11 -1.812 -14.115 -4.360 1.00 4.11 H new ATOM 0 HG2 GLN A 11 -4.127 -15.886 -4.697 1.00 54.41 H new ATOM 0 HG3 GLN A 11 -4.586 -14.294 -4.127 1.00 54.41 H new ATOM 0 HE21 GLN A 11 -3.464 -16.189 -6.797 1.00 2.12 H new ATOM 0 HE22 GLN A 11 -3.372 -14.883 -7.984 1.00 2.12 H new ATOM 161 N MET A 12 -0.526 -16.757 -5.524 1.00 62.13 N ATOM 162 CA MET A 12 -0.252 -17.422 -6.793 1.00 34.41 C ATOM 163 C MET A 12 0.368 -18.797 -6.563 1.00 74.13 C ATOM 164 O MET A 12 0.272 -19.681 -7.414 1.00 33.33 O ATOM 165 CB MET A 12 0.680 -16.566 -7.652 1.00 24.25 C ATOM 166 CG MET A 12 -0.034 -15.821 -8.768 1.00 22.53 C ATOM 167 SD MET A 12 1.108 -15.090 -9.956 1.00 71.23 S ATOM 168 CE MET A 12 0.140 -15.189 -11.460 1.00 41.12 C ATOM 0 H MET A 12 0.254 -16.212 -5.156 1.00 62.13 H new ATOM 0 HA MET A 12 -1.198 -17.553 -7.318 1.00 34.41 H new ATOM 0 HB2 MET A 12 1.189 -15.845 -7.013 1.00 24.25 H new ATOM 0 HB3 MET A 12 1.449 -17.205 -8.087 1.00 24.25 H new ATOM 0 HG2 MET A 12 -0.703 -16.507 -9.288 1.00 22.53 H new ATOM 0 HG3 MET A 12 -0.655 -15.036 -8.336 1.00 22.53 H new ATOM 0 HE1 MET A 12 0.713 -14.774 -12.289 1.00 41.12 H new ATOM 0 HE2 MET A 12 -0.100 -16.231 -11.670 1.00 41.12 H new ATOM 0 HE3 MET A 12 -0.783 -14.622 -11.337 1.00 41.12 H new ATOM 178 N ALA A 13 1.004 -18.969 -5.409 1.00 75.21 N ATOM 179 CA ALA A 13 1.637 -20.237 -5.068 1.00 4.42 C ATOM 180 C ALA A 13 0.614 -21.366 -5.014 1.00 52.45 C ATOM 181 O ALA A 13 0.899 -22.494 -5.415 1.00 73.35 O ATOM 182 CB ALA A 13 2.367 -20.120 -3.738 1.00 25.31 C ATOM 0 H ALA A 13 1.095 -18.247 -4.695 1.00 75.21 H new ATOM 0 HA ALA A 13 2.360 -20.475 -5.848 1.00 4.42 H new ATOM 0 HB1 ALA A 13 2.835 -21.074 -3.495 1.00 25.31 H new ATOM 0 HB2 ALA A 13 3.133 -19.348 -3.810 1.00 25.31 H new ATOM 0 HB3 ALA A 13 1.657 -19.855 -2.955 1.00 25.31 H new ATOM 188 N TYR A 14 -0.578 -21.054 -4.517 1.00 23.43 N ATOM 189 CA TYR A 14 -1.643 -22.044 -4.408 1.00 61.11 C ATOM 190 C TYR A 14 -2.521 -22.038 -5.655 1.00 74.04 C ATOM 191 O TYR A 14 -3.085 -23.064 -6.036 1.00 35.00 O ATOM 192 CB TYR A 14 -2.496 -21.772 -3.168 1.00 54.43 C ATOM 193 CG TYR A 14 -3.740 -20.961 -3.456 1.00 32.45 C ATOM 194 CD1 TYR A 14 -3.659 -19.602 -3.731 1.00 41.14 C ATOM 195 CD2 TYR A 14 -4.996 -21.555 -3.450 1.00 55.40 C ATOM 196 CE1 TYR A 14 -4.793 -18.857 -3.994 1.00 24.32 C ATOM 197 CE2 TYR A 14 -6.135 -20.818 -3.713 1.00 33.23 C ATOM 198 CZ TYR A 14 -6.028 -19.470 -3.984 1.00 13.03 C ATOM 199 OH TYR A 14 -7.161 -18.733 -4.244 1.00 45.45 O ATOM 0 H TYR A 14 -0.831 -20.124 -4.183 1.00 23.43 H new ATOM 0 HA TYR A 14 -1.182 -23.028 -4.315 1.00 61.11 H new ATOM 0 HB2 TYR A 14 -2.787 -22.723 -2.722 1.00 54.43 H new ATOM 0 HB3 TYR A 14 -1.892 -21.245 -2.430 1.00 54.43 H new ATOM 0 HD1 TYR A 14 -2.693 -19.119 -3.739 1.00 41.14 H new ATOM 0 HD2 TYR A 14 -5.084 -22.610 -3.236 1.00 55.40 H new ATOM 0 HE1 TYR A 14 -4.712 -17.801 -4.206 1.00 24.32 H new ATOM 0 HE2 TYR A 14 -7.104 -21.295 -3.706 1.00 33.23 H new ATOM 0 HH TYR A 14 -7.948 -19.316 -4.199 1.00 45.45 H new ATOM 209 N ARG A 15 -2.632 -20.874 -6.288 1.00 23.33 N ATOM 210 CA ARG A 15 -3.441 -20.733 -7.492 1.00 14.11 C ATOM 211 C ARG A 15 -2.977 -21.701 -8.576 1.00 34.41 C ATOM 212 O ARG A 15 -3.731 -22.032 -9.491 1.00 71.34 O ATOM 213 CB ARG A 15 -3.372 -19.296 -8.013 1.00 30.21 C ATOM 214 CG ARG A 15 -4.734 -18.642 -8.178 1.00 1.32 C ATOM 215 CD ARG A 15 -4.727 -17.615 -9.300 1.00 25.23 C ATOM 216 NE ARG A 15 -5.853 -17.793 -10.212 1.00 30.21 N ATOM 217 CZ ARG A 15 -5.887 -17.298 -11.444 1.00 5.52 C ATOM 218 NH1 ARG A 15 -4.861 -16.597 -11.908 1.00 61.54 N ATOM 219 NH2 ARG A 15 -6.947 -17.502 -12.214 1.00 75.30 N ATOM 0 H ARG A 15 -2.172 -20.015 -5.986 1.00 23.33 H new ATOM 0 HA ARG A 15 -4.473 -20.970 -7.235 1.00 14.11 H new ATOM 0 HB2 ARG A 15 -2.772 -18.698 -7.327 1.00 30.21 H new ATOM 0 HB3 ARG A 15 -2.857 -19.291 -8.974 1.00 30.21 H new ATOM 0 HG2 ARG A 15 -5.483 -19.406 -8.387 1.00 1.32 H new ATOM 0 HG3 ARG A 15 -5.023 -18.160 -7.244 1.00 1.32 H new ATOM 0 HD2 ARG A 15 -4.761 -16.612 -8.874 1.00 25.23 H new ATOM 0 HD3 ARG A 15 -3.793 -17.693 -9.857 1.00 25.23 H new ATOM 0 HE ARG A 15 -6.658 -18.327 -9.885 1.00 30.21 H new ATOM 0 HH11 ARG A 15 -4.044 -16.437 -11.318 1.00 61.54 H new ATOM 0 HH12 ARG A 15 -4.889 -16.218 -12.854 1.00 61.54 H new ATOM 0 HH21 ARG A 15 -7.738 -18.040 -11.860 1.00 75.30 H new ATOM 0 HH22 ARG A 15 -6.971 -17.121 -13.160 1.00 75.30 H new ATOM 233 N PHE A 16 -1.732 -22.152 -8.466 1.00 10.10 N ATOM 234 CA PHE A 16 -1.167 -23.081 -9.437 1.00 63.12 C ATOM 235 C PHE A 16 -2.089 -24.278 -9.645 1.00 75.44 C ATOM 236 O PHE A 16 -2.459 -24.600 -10.774 1.00 60.30 O ATOM 237 CB PHE A 16 0.211 -23.559 -8.975 1.00 63.30 C ATOM 238 CG PHE A 16 1.233 -22.461 -8.900 1.00 41.14 C ATOM 239 CD1 PHE A 16 1.093 -21.314 -9.665 1.00 3.22 C ATOM 240 CD2 PHE A 16 2.333 -22.575 -8.066 1.00 31.34 C ATOM 241 CE1 PHE A 16 2.033 -20.302 -9.599 1.00 35.04 C ATOM 242 CE2 PHE A 16 3.275 -21.567 -7.995 1.00 2.42 C ATOM 243 CZ PHE A 16 3.124 -20.428 -8.762 1.00 1.04 C ATOM 0 H PHE A 16 -1.095 -21.889 -7.714 1.00 10.10 H new ATOM 0 HA PHE A 16 -1.063 -22.556 -10.386 1.00 63.12 H new ATOM 0 HB2 PHE A 16 0.115 -24.023 -7.993 1.00 63.30 H new ATOM 0 HB3 PHE A 16 0.567 -24.330 -9.658 1.00 63.30 H new ATOM 0 HD1 PHE A 16 0.241 -21.209 -10.320 1.00 3.22 H new ATOM 0 HD2 PHE A 16 2.456 -23.463 -7.464 1.00 31.34 H new ATOM 0 HE1 PHE A 16 1.914 -19.414 -10.202 1.00 35.04 H new ATOM 0 HE2 PHE A 16 4.128 -21.669 -7.341 1.00 2.42 H new ATOM 0 HZ PHE A 16 3.858 -19.638 -8.707 1.00 1.04 H new