USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 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= -0.181 K(o=-0.18,f=-0.78) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -1.23 K(o=-1.2,f=-3.3!) USER MOD Single : A 12 MET CE :methyl 150:sc= -0.042 (180deg=-0.69) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N ALA A 3 2.451 -4.078 0.493 1.00 23.51 N ATOM 19 CA ALA A 3 1.714 -4.931 1.417 1.00 71.52 C ATOM 20 C ALA A 3 0.958 -6.025 0.670 1.00 64.41 C ATOM 21 O ALA A 3 0.669 -7.085 1.227 1.00 71.44 O ATOM 22 CB ALA A 3 0.752 -4.098 2.251 1.00 21.41 C ATOM 0 HA ALA A 3 2.433 -5.411 2.082 1.00 71.52 H new ATOM 0 HB1 ALA A 3 0.208 -4.748 2.937 1.00 21.41 H new ATOM 0 HB2 ALA A 3 1.312 -3.357 2.821 1.00 21.41 H new ATOM 0 HB3 ALA A 3 0.045 -3.592 1.594 1.00 21.41 H new ATOM 28 N LEU A 4 0.641 -5.762 -0.593 1.00 11.12 N ATOM 29 CA LEU A 4 -0.082 -6.724 -1.417 1.00 33.43 C ATOM 30 C LEU A 4 0.884 -7.658 -2.138 1.00 61.23 C ATOM 31 O LEU A 4 0.486 -8.706 -2.647 1.00 52.40 O ATOM 32 CB LEU A 4 -0.961 -5.995 -2.435 1.00 20.52 C ATOM 33 CG LEU A 4 -2.332 -5.540 -1.934 1.00 31.10 C ATOM 34 CD1 LEU A 4 -3.012 -4.656 -2.968 1.00 64.22 C ATOM 35 CD2 LEU A 4 -3.204 -6.742 -1.601 1.00 13.21 C ATOM 0 H LEU A 4 0.873 -4.890 -1.069 1.00 11.12 H new ATOM 0 HA LEU A 4 -0.716 -7.322 -0.762 1.00 33.43 H new ATOM 0 HB2 LEU A 4 -0.418 -5.120 -2.793 1.00 20.52 H new ATOM 0 HB3 LEU A 4 -1.109 -6.651 -3.293 1.00 20.52 H new ATOM 0 HG LEU A 4 -2.190 -4.956 -1.024 1.00 31.10 H new ATOM 0 HD11 LEU A 4 -3.986 -4.342 -2.594 1.00 64.22 H new ATOM 0 HD12 LEU A 4 -2.396 -3.777 -3.157 1.00 64.22 H new ATOM 0 HD13 LEU A 4 -3.142 -5.214 -3.895 1.00 64.22 H new ATOM 0 HD21 LEU A 4 -4.176 -6.399 -1.246 1.00 13.21 H new ATOM 0 HD22 LEU A 4 -3.338 -7.352 -2.494 1.00 13.21 H new ATOM 0 HD23 LEU A 4 -2.723 -7.336 -0.824 1.00 13.21 H new ATOM 47 N GLN A 5 2.155 -7.272 -2.176 1.00 42.30 N ATOM 48 CA GLN A 5 3.178 -8.076 -2.834 1.00 3.21 C ATOM 49 C GLN A 5 3.507 -9.317 -2.012 1.00 22.44 C ATOM 50 O GLN A 5 4.093 -10.274 -2.521 1.00 14.42 O ATOM 51 CB GLN A 5 4.444 -7.246 -3.056 1.00 23.34 C ATOM 52 CG GLN A 5 5.025 -7.384 -4.454 1.00 55.30 C ATOM 53 CD GLN A 5 6.456 -7.883 -4.446 1.00 31.05 C ATOM 54 OE1 GLN A 5 7.223 -7.587 -3.529 1.00 63.22 O ATOM 55 NE2 GLN A 5 6.823 -8.645 -5.469 1.00 23.21 N ATOM 0 H GLN A 5 2.501 -6.408 -1.759 1.00 42.30 H new ATOM 0 HA GLN A 5 2.788 -8.396 -3.800 1.00 3.21 H new ATOM 0 HB2 GLN A 5 4.218 -6.196 -2.868 1.00 23.34 H new ATOM 0 HB3 GLN A 5 5.197 -7.546 -2.327 1.00 23.34 H new ATOM 0 HG2 GLN A 5 4.408 -8.071 -5.033 1.00 55.30 H new ATOM 0 HG3 GLN A 5 4.984 -6.418 -4.957 1.00 55.30 H new ATOM 0 HE21 GLN A 5 6.154 -8.865 -6.207 1.00 23.21 H new ATOM 0 HE22 GLN A 5 7.774 -9.011 -5.517 1.00 23.21 H new ATOM 64 N ILE A 6 3.127 -9.295 -0.739 1.00 24.55 N ATOM 65 CA ILE A 6 3.382 -10.420 0.153 1.00 14.14 C ATOM 66 C ILE A 6 2.364 -11.534 -0.063 1.00 74.41 C ATOM 67 O ILE A 6 2.710 -12.673 -0.380 1.00 0.34 O ATOM 68 CB ILE A 6 3.345 -9.986 1.631 1.00 73.23 C ATOM 69 CG1 ILE A 6 4.727 -9.506 2.079 1.00 72.33 C ATOM 70 CG2 ILE A 6 2.866 -11.134 2.508 1.00 44.52 C ATOM 71 CD1 ILE A 6 4.731 -8.091 2.612 1.00 4.11 C ATOM 0 H ILE A 6 2.642 -8.511 -0.302 1.00 24.55 H new ATOM 0 HA ILE A 6 4.379 -10.791 -0.084 1.00 14.14 H new ATOM 0 HB ILE A 6 2.643 -9.158 1.734 1.00 73.23 H new ATOM 0 HG12 ILE A 6 5.103 -10.177 2.851 1.00 72.33 H new ATOM 0 HG13 ILE A 6 5.416 -9.570 1.237 1.00 72.33 H new ATOM 0 HG21 ILE A 6 2.845 -10.812 3.549 1.00 44.52 H new ATOM 0 HG22 ILE A 6 1.864 -11.433 2.201 1.00 44.52 H new ATOM 0 HG23 ILE A 6 3.545 -11.980 2.403 1.00 44.52 H new ATOM 0 HD11 ILE A 6 5.743 -7.818 2.911 1.00 4.11 H new ATOM 0 HD12 ILE A 6 4.385 -7.409 1.836 1.00 4.11 H new ATOM 0 HD13 ILE A 6 4.068 -8.025 3.475 1.00 4.11 H new ATOM 83 N PRO A 7 1.076 -11.201 0.109 1.00 32.13 N ATOM 84 CA PRO A 7 -0.020 -12.159 -0.065 1.00 21.35 C ATOM 85 C PRO A 7 -0.216 -12.557 -1.523 1.00 54.14 C ATOM 86 O PRO A 7 -0.871 -13.556 -1.822 1.00 51.23 O ATOM 87 CB PRO A 7 -1.243 -11.397 0.451 1.00 1.14 C ATOM 88 CG PRO A 7 -0.895 -9.959 0.275 1.00 73.14 C ATOM 89 CD PRO A 7 0.590 -9.863 0.487 1.00 63.15 C ATOM 0 HA PRO A 7 0.169 -13.095 0.461 1.00 21.35 H new ATOM 0 HB2 PRO A 7 -2.139 -11.659 -0.111 1.00 1.14 H new ATOM 0 HB3 PRO A 7 -1.443 -11.631 1.497 1.00 1.14 H new ATOM 0 HG2 PRO A 7 -1.170 -9.610 -0.720 1.00 73.14 H new ATOM 0 HG3 PRO A 7 -1.432 -9.337 0.991 1.00 73.14 H new ATOM 0 HD2 PRO A 7 1.035 -9.084 -0.132 1.00 63.15 H new ATOM 0 HD3 PRO A 7 0.834 -9.625 1.522 1.00 63.15 H new ATOM 97 N PHE A 8 0.355 -11.769 -2.429 1.00 32.24 N ATOM 98 CA PHE A 8 0.242 -12.039 -3.857 1.00 73.22 C ATOM 99 C PHE A 8 1.067 -13.262 -4.247 1.00 34.45 C ATOM 100 O PHE A 8 0.692 -14.017 -5.144 1.00 2.22 O ATOM 101 CB PHE A 8 0.699 -10.823 -4.665 1.00 64.24 C ATOM 102 CG PHE A 8 0.783 -11.082 -6.142 1.00 64.25 C ATOM 103 CD1 PHE A 8 -0.242 -11.740 -6.803 1.00 42.53 C ATOM 104 CD2 PHE A 8 1.887 -10.668 -6.870 1.00 63.02 C ATOM 105 CE1 PHE A 8 -0.166 -11.980 -8.162 1.00 55.23 C ATOM 106 CE2 PHE A 8 1.968 -10.905 -8.230 1.00 30.15 C ATOM 107 CZ PHE A 8 0.939 -11.561 -8.876 1.00 61.05 C ATOM 0 H PHE A 8 0.901 -10.938 -2.199 1.00 32.24 H new ATOM 0 HA PHE A 8 -0.805 -12.243 -4.081 1.00 73.22 H new ATOM 0 HB2 PHE A 8 0.009 -9.998 -4.487 1.00 64.24 H new ATOM 0 HB3 PHE A 8 1.677 -10.503 -4.304 1.00 64.24 H new ATOM 0 HD1 PHE A 8 -1.110 -12.069 -6.250 1.00 42.53 H new ATOM 0 HD2 PHE A 8 2.694 -10.154 -6.369 1.00 63.02 H new ATOM 0 HE1 PHE A 8 -0.971 -12.495 -8.665 1.00 55.23 H new ATOM 0 HE2 PHE A 8 2.834 -10.578 -8.786 1.00 30.15 H new ATOM 0 HZ PHE A 8 0.998 -11.746 -9.938 1.00 61.05 H new ATOM 117 N ALA A 9 2.192 -13.451 -3.565 1.00 32.21 N ATOM 118 CA ALA A 9 3.069 -14.583 -3.838 1.00 4.44 C ATOM 119 C ALA A 9 2.533 -15.860 -3.200 1.00 52.22 C ATOM 120 O ALA A 9 2.850 -16.965 -3.639 1.00 45.55 O ATOM 121 CB ALA A 9 4.477 -14.292 -3.337 1.00 55.31 C ATOM 0 H ALA A 9 2.517 -12.835 -2.820 1.00 32.21 H new ATOM 0 HA ALA A 9 3.102 -14.733 -4.917 1.00 4.44 H new ATOM 0 HB1 ALA A 9 5.122 -15.145 -3.547 1.00 55.31 H new ATOM 0 HB2 ALA A 9 4.868 -13.409 -3.842 1.00 55.31 H new ATOM 0 HB3 ALA A 9 4.451 -14.113 -2.262 1.00 55.31 H new ATOM 127 N MET A 10 1.718 -15.701 -2.162 1.00 44.50 N ATOM 128 CA MET A 10 1.138 -16.842 -1.465 1.00 35.02 C ATOM 129 C MET A 10 -0.220 -17.207 -2.056 1.00 54.23 C ATOM 130 O MET A 10 -0.616 -18.372 -2.051 1.00 70.10 O ATOM 131 CB MET A 10 0.991 -16.535 0.027 1.00 63.21 C ATOM 132 CG MET A 10 2.310 -16.218 0.714 1.00 15.30 C ATOM 133 SD MET A 10 2.255 -16.512 2.492 1.00 35.11 S ATOM 134 CE MET A 10 3.996 -16.725 2.854 1.00 73.40 C ATOM 0 H MET A 10 1.445 -14.793 -1.786 1.00 44.50 H new ATOM 0 HA MET A 10 1.810 -17.691 -1.590 1.00 35.02 H new ATOM 0 HB2 MET A 10 0.314 -15.690 0.151 1.00 63.21 H new ATOM 0 HB3 MET A 10 0.529 -17.389 0.522 1.00 63.21 H new ATOM 0 HG2 MET A 10 3.100 -16.826 0.273 1.00 15.30 H new ATOM 0 HG3 MET A 10 2.570 -15.176 0.530 1.00 15.30 H new ATOM 0 HE1 MET A 10 4.125 -16.915 3.919 1.00 73.40 H new ATOM 0 HE2 MET A 10 4.385 -17.569 2.285 1.00 73.40 H new ATOM 0 HE3 MET A 10 4.538 -15.820 2.579 1.00 73.40 H new ATOM 144 N GLN A 11 -0.928 -16.203 -2.564 1.00 74.44 N ATOM 145 CA GLN A 11 -2.242 -16.420 -3.158 1.00 73.13 C ATOM 146 C GLN A 11 -2.117 -17.030 -4.550 1.00 65.53 C ATOM 147 O GLN A 11 -3.011 -17.739 -5.011 1.00 20.33 O ATOM 148 CB GLN A 11 -3.015 -15.102 -3.234 1.00 43.14 C ATOM 149 CG GLN A 11 -2.521 -14.170 -4.329 1.00 5.43 C ATOM 150 CD GLN A 11 -3.344 -14.271 -5.597 1.00 50.35 C ATOM 151 OE1 GLN A 11 -3.866 -15.335 -5.929 1.00 74.31 O ATOM 152 NE2 GLN A 11 -3.465 -13.160 -6.315 1.00 63.14 N ATOM 0 H GLN A 11 -0.614 -15.233 -2.576 1.00 74.44 H new ATOM 0 HA GLN A 11 -2.788 -17.118 -2.523 1.00 73.13 H new ATOM 0 HB2 GLN A 11 -4.070 -15.318 -3.401 1.00 43.14 H new ATOM 0 HB3 GLN A 11 -2.942 -14.592 -2.274 1.00 43.14 H new ATOM 0 HG2 GLN A 11 -2.546 -13.143 -3.965 1.00 5.43 H new ATOM 0 HG3 GLN A 11 -1.481 -14.402 -4.556 1.00 5.43 H new ATOM 0 HE21 GLN A 11 -3.015 -12.299 -6.003 1.00 63.14 H new ATOM 0 HE22 GLN A 11 -4.008 -13.168 -7.179 1.00 63.14 H new ATOM 161 N MET A 12 -1.001 -16.750 -5.215 1.00 43.14 N ATOM 162 CA MET A 12 -0.758 -17.273 -6.555 1.00 51.51 C ATOM 163 C MET A 12 -0.016 -18.604 -6.493 1.00 41.22 C ATOM 164 O MET A 12 -0.178 -19.456 -7.366 1.00 23.22 O ATOM 165 CB MET A 12 0.045 -16.266 -7.381 1.00 11.41 C ATOM 166 CG MET A 12 -0.432 -16.141 -8.819 1.00 21.41 C ATOM 167 SD MET A 12 0.780 -15.338 -9.886 1.00 31.35 S ATOM 168 CE MET A 12 -0.286 -14.650 -11.150 1.00 64.43 C ATOM 0 H MET A 12 -0.251 -16.164 -4.848 1.00 43.14 H new ATOM 0 HA MET A 12 -1.723 -17.437 -7.034 1.00 51.51 H new ATOM 0 HB2 MET A 12 -0.011 -15.289 -6.902 1.00 11.41 H new ATOM 0 HB3 MET A 12 1.094 -16.562 -7.379 1.00 11.41 H new ATOM 0 HG2 MET A 12 -0.655 -17.133 -9.211 1.00 21.41 H new ATOM 0 HG3 MET A 12 -1.362 -15.573 -8.841 1.00 21.41 H new ATOM 0 HE1 MET A 12 0.163 -13.740 -11.549 1.00 64.43 H new ATOM 0 HE2 MET A 12 -0.412 -15.375 -11.954 1.00 64.43 H new ATOM 0 HE3 MET A 12 -1.259 -14.416 -10.718 1.00 64.43 H new ATOM 178 N ALA A 13 0.798 -18.775 -5.457 1.00 0.34 N ATOM 179 CA ALA A 13 1.563 -20.003 -5.281 1.00 3.23 C ATOM 180 C ALA A 13 0.653 -21.226 -5.311 1.00 42.10 C ATOM 181 O ALA A 13 1.006 -22.260 -5.879 1.00 33.14 O ATOM 182 CB ALA A 13 2.344 -19.956 -3.976 1.00 1.33 C ATOM 0 H ALA A 13 0.945 -18.078 -4.727 1.00 0.34 H new ATOM 0 HA ALA A 13 2.266 -20.085 -6.110 1.00 3.23 H new ATOM 0 HB1 ALA A 13 2.911 -20.880 -3.858 1.00 1.33 H new ATOM 0 HB2 ALA A 13 3.030 -19.109 -3.993 1.00 1.33 H new ATOM 0 HB3 ALA A 13 1.652 -19.846 -3.141 1.00 1.33 H new ATOM 188 N TYR A 14 -0.518 -21.101 -4.697 1.00 22.34 N ATOM 189 CA TYR A 14 -1.477 -22.198 -4.651 1.00 34.24 C ATOM 190 C TYR A 14 -2.460 -22.112 -5.815 1.00 4.12 C ATOM 191 O TYR A 14 -2.976 -23.127 -6.282 1.00 51.03 O ATOM 192 CB TYR A 14 -2.239 -22.182 -3.324 1.00 62.31 C ATOM 193 CG TYR A 14 -3.569 -21.468 -3.398 1.00 74.03 C ATOM 194 CD1 TYR A 14 -3.632 -20.084 -3.505 1.00 61.03 C ATOM 195 CD2 TYR A 14 -4.764 -22.177 -3.360 1.00 42.43 C ATOM 196 CE1 TYR A 14 -4.845 -19.427 -3.573 1.00 13.13 C ATOM 197 CE2 TYR A 14 -5.982 -21.528 -3.429 1.00 24.14 C ATOM 198 CZ TYR A 14 -6.017 -20.153 -3.534 1.00 72.34 C ATOM 199 OH TYR A 14 -7.228 -19.503 -3.601 1.00 73.43 O ATOM 0 H TYR A 14 -0.826 -20.251 -4.224 1.00 22.34 H new ATOM 0 HA TYR A 14 -0.924 -23.134 -4.734 1.00 34.24 H new ATOM 0 HB2 TYR A 14 -2.405 -23.209 -2.998 1.00 62.31 H new ATOM 0 HB3 TYR A 14 -1.620 -21.702 -2.565 1.00 62.31 H new ATOM 0 HD1 TYR A 14 -2.716 -19.512 -3.536 1.00 61.03 H new ATOM 0 HD2 TYR A 14 -4.740 -23.253 -3.275 1.00 42.43 H new ATOM 0 HE1 TYR A 14 -4.876 -18.351 -3.656 1.00 13.13 H new ATOM 0 HE2 TYR A 14 -6.901 -22.094 -3.401 1.00 24.14 H new ATOM 0 HH TYR A 14 -7.954 -20.160 -3.562 1.00 73.43 H new ATOM 209 N ARG A 15 -2.712 -20.892 -6.278 1.00 60.23 N ATOM 210 CA ARG A 15 -3.632 -20.672 -7.387 1.00 52.43 C ATOM 211 C ARG A 15 -3.204 -21.468 -8.616 1.00 64.21 C ATOM 212 O ARG A 15 -4.013 -21.750 -9.500 1.00 35.45 O ATOM 213 CB ARG A 15 -3.703 -19.183 -7.731 1.00 2.52 C ATOM 214 CG ARG A 15 -4.657 -18.865 -8.871 1.00 1.04 C ATOM 215 CD ARG A 15 -4.548 -17.410 -9.300 1.00 25.23 C ATOM 216 NE ARG A 15 -3.781 -17.260 -10.534 1.00 15.30 N ATOM 217 CZ ARG A 15 -3.801 -16.162 -11.282 1.00 2.03 C ATOM 218 NH1 ARG A 15 -4.543 -15.124 -10.922 1.00 50.11 N ATOM 219 NH2 ARG A 15 -3.076 -16.101 -12.392 1.00 11.14 N ATOM 0 H ARG A 15 -2.292 -20.042 -5.903 1.00 60.23 H new ATOM 0 HA ARG A 15 -4.620 -21.015 -7.079 1.00 52.43 H new ATOM 0 HB2 ARG A 15 -4.012 -18.629 -6.845 1.00 2.52 H new ATOM 0 HB3 ARG A 15 -2.705 -18.832 -7.995 1.00 2.52 H new ATOM 0 HG2 ARG A 15 -4.440 -19.513 -9.720 1.00 1.04 H new ATOM 0 HG3 ARG A 15 -5.680 -19.078 -8.561 1.00 1.04 H new ATOM 0 HD2 ARG A 15 -5.547 -16.998 -9.442 1.00 25.23 H new ATOM 0 HD3 ARG A 15 -4.074 -16.832 -8.506 1.00 25.23 H new ATOM 0 HE ARG A 15 -3.199 -18.040 -10.838 1.00 15.30 H new ATOM 0 HH11 ARG A 15 -5.100 -15.167 -10.069 1.00 50.11 H new ATOM 0 HH12 ARG A 15 -4.556 -14.282 -11.498 1.00 50.11 H new ATOM 0 HH21 ARG A 15 -2.503 -16.897 -12.671 1.00 11.14 H new ATOM 0 HH22 ARG A 15 -3.092 -15.258 -12.966 1.00 11.14 H new ATOM 233 N PHE A 16 -1.925 -21.827 -8.666 1.00 32.43 N ATOM 234 CA PHE A 16 -1.388 -22.590 -9.787 1.00 32.14 C ATOM 235 C PHE A 16 -2.240 -23.826 -10.061 1.00 70.02 C ATOM 236 O PHE A 16 -1.771 -24.795 -10.656 1.00 64.23 O ATOM 237 CB PHE A 16 0.057 -23.006 -9.503 1.00 12.42 C ATOM 238 CG PHE A 16 0.990 -21.843 -9.318 1.00 55.13 C ATOM 239 CD1 PHE A 16 0.689 -20.604 -9.861 1.00 65.02 C ATOM 240 CD2 PHE A 16 2.167 -21.989 -8.602 1.00 72.13 C ATOM 241 CE1 PHE A 16 1.546 -19.532 -9.693 1.00 15.21 C ATOM 242 CE2 PHE A 16 3.026 -20.921 -8.430 1.00 44.44 C ATOM 243 CZ PHE A 16 2.716 -19.691 -8.977 1.00 40.24 C ATOM 0 H PHE A 16 -1.241 -21.602 -7.943 1.00 32.43 H new ATOM 0 HA PHE A 16 -1.408 -21.953 -10.671 1.00 32.14 H new ATOM 0 HB2 PHE A 16 0.079 -23.625 -8.606 1.00 12.42 H new ATOM 0 HB3 PHE A 16 0.417 -23.623 -10.326 1.00 12.42 H new ATOM 0 HD1 PHE A 16 -0.225 -20.474 -10.422 1.00 65.02 H new ATOM 0 HD2 PHE A 16 2.416 -22.949 -8.173 1.00 72.13 H new ATOM 0 HE1 PHE A 16 1.301 -18.571 -10.121 1.00 15.21 H new ATOM 0 HE2 PHE A 16 3.940 -21.048 -7.868 1.00 44.44 H new ATOM 0 HZ PHE A 16 3.387 -18.855 -8.845 1.00 40.24 H new