USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 1 LEU N :NH3+ 145:sc= 0 (180deg=-0.318) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 5 GLN : amide:sc= -0.0227 X(o=-0.023,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.0291 K(o=-0.029,f=-0.91) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 8.175 -2.118 -3.586 1.00 74.53 N ATOM 2 CA LEU A 1 7.441 -1.497 -2.489 1.00 53.04 C ATOM 3 C LEU A 1 5.977 -1.288 -2.863 1.00 52.53 C ATOM 4 O LEU A 1 5.649 -0.412 -3.663 1.00 71.00 O ATOM 5 CB LEU A 1 8.080 -0.158 -2.116 1.00 31.53 C ATOM 6 CG LEU A 1 9.058 -0.187 -0.941 1.00 11.44 C ATOM 7 CD1 LEU A 1 10.397 -0.764 -1.374 1.00 15.32 C ATOM 8 CD2 LEU A 1 9.239 1.210 -0.364 1.00 33.14 C ATOM 0 H1 LEU A 1 9.145 -1.744 -3.610 1.00 74.53 H new ATOM 0 H2 LEU A 1 8.204 -3.148 -3.445 1.00 74.53 H new ATOM 0 H3 LEU A 1 7.700 -1.905 -4.486 1.00 74.53 H new ATOM 0 HA LEU A 1 7.485 -2.166 -1.630 1.00 53.04 H new ATOM 0 HB2 LEU A 1 8.604 0.228 -2.990 1.00 31.53 H new ATOM 0 HB3 LEU A 1 7.284 0.550 -1.883 1.00 31.53 H new ATOM 0 HG LEU A 1 8.643 -0.829 -0.164 1.00 11.44 H new ATOM 0 HD11 LEU A 1 11.080 -0.776 -0.524 1.00 15.32 H new ATOM 0 HD12 LEU A 1 10.254 -1.781 -1.739 1.00 15.32 H new ATOM 0 HD13 LEU A 1 10.818 -0.149 -2.169 1.00 15.32 H new ATOM 0 HD21 LEU A 1 9.938 1.171 0.471 1.00 33.14 H new ATOM 0 HD22 LEU A 1 9.631 1.874 -1.134 1.00 33.14 H new ATOM 0 HD23 LEU A 1 8.278 1.587 -0.015 1.00 33.14 H new ATOM 20 N GLY A 2 5.100 -2.097 -2.277 1.00 13.20 N ATOM 21 CA GLY A 2 3.681 -1.983 -2.560 1.00 12.34 C ATOM 22 C GLY A 2 2.825 -2.688 -1.526 1.00 62.23 C ATOM 23 O GLY A 2 2.415 -3.831 -1.727 1.00 50.13 O ATOM 0 H GLY A 2 5.347 -2.829 -1.611 1.00 13.20 H new ATOM 0 HA2 GLY A 2 3.405 -0.929 -2.598 1.00 12.34 H new ATOM 0 HA3 GLY A 2 3.475 -2.403 -3.545 1.00 12.34 H new ATOM 27 N GLN A 3 2.557 -2.007 -0.417 1.00 42.31 N ATOM 28 CA GLN A 3 1.747 -2.577 0.652 1.00 32.24 C ATOM 29 C GLN A 3 2.410 -3.822 1.232 1.00 35.44 C ATOM 30 O GLN A 3 1.927 -4.938 1.043 1.00 35.43 O ATOM 31 CB GLN A 3 0.350 -2.923 0.134 1.00 61.25 C ATOM 32 CG GLN A 3 -0.684 -1.842 0.404 1.00 73.50 C ATOM 33 CD GLN A 3 -2.010 -2.120 -0.277 1.00 41.11 C ATOM 34 OE1 GLN A 3 -2.050 -2.558 -1.427 1.00 74.12 O ATOM 35 NE2 GLN A 3 -3.104 -1.866 0.431 1.00 52.11 N ATOM 0 H GLN A 3 2.889 -1.060 -0.235 1.00 42.31 H new ATOM 0 HA GLN A 3 1.659 -1.832 1.443 1.00 32.24 H new ATOM 0 HB2 GLN A 3 0.404 -3.102 -0.940 1.00 61.25 H new ATOM 0 HB3 GLN A 3 0.020 -3.853 0.597 1.00 61.25 H new ATOM 0 HG2 GLN A 3 -0.843 -1.757 1.479 1.00 73.50 H new ATOM 0 HG3 GLN A 3 -0.298 -0.882 0.062 1.00 73.50 H new ATOM 0 HE21 GLN A 3 -3.024 -1.504 1.381 1.00 52.11 H new ATOM 0 HE22 GLN A 3 -4.025 -2.033 0.025 1.00 52.11 H new ATOM 44 N GLN A 4 3.518 -3.623 1.938 1.00 13.55 N ATOM 45 CA GLN A 4 4.247 -4.730 2.545 1.00 73.22 C ATOM 46 C GLN A 4 5.391 -4.218 3.413 1.00 22.22 C ATOM 47 O GLN A 4 6.557 -4.292 3.026 1.00 71.51 O ATOM 48 CB GLN A 4 4.791 -5.664 1.462 1.00 14.02 C ATOM 49 CG GLN A 4 5.332 -6.976 2.006 1.00 22.13 C ATOM 50 CD GLN A 4 5.699 -7.956 0.909 1.00 12.12 C ATOM 51 OE1 GLN A 4 5.846 -7.577 -0.253 1.00 75.54 O ATOM 52 NE2 GLN A 4 5.849 -9.224 1.274 1.00 42.15 N ATOM 0 H GLN A 4 3.931 -2.705 2.104 1.00 13.55 H new ATOM 0 HA GLN A 4 3.555 -5.284 3.179 1.00 73.22 H new ATOM 0 HB2 GLN A 4 3.998 -5.877 0.746 1.00 14.02 H new ATOM 0 HB3 GLN A 4 5.584 -5.152 0.917 1.00 14.02 H new ATOM 0 HG2 GLN A 4 6.211 -6.776 2.618 1.00 22.13 H new ATOM 0 HG3 GLN A 4 4.586 -7.430 2.658 1.00 22.13 H new ATOM 0 HE21 GLN A 4 5.717 -9.493 2.249 1.00 42.15 H new ATOM 0 HE22 GLN A 4 6.096 -9.929 0.579 1.00 42.15 H new ATOM 61 N GLN A 5 5.050 -3.699 4.588 1.00 55.21 N ATOM 62 CA GLN A 5 6.049 -3.173 5.510 1.00 23.52 C ATOM 63 C GLN A 5 7.168 -4.185 5.734 1.00 65.12 C ATOM 64 O GLN A 5 8.319 -3.812 5.959 1.00 65.33 O ATOM 65 CB GLN A 5 5.400 -2.810 6.847 1.00 50.25 C ATOM 66 CG GLN A 5 5.096 -4.014 7.723 1.00 73.22 C ATOM 67 CD GLN A 5 4.185 -3.674 8.886 1.00 30.31 C ATOM 68 OE1 GLN A 5 3.175 -4.341 9.115 1.00 64.24 O ATOM 69 NE2 GLN A 5 4.538 -2.632 9.630 1.00 74.05 N ATOM 0 H GLN A 5 4.089 -3.632 4.924 1.00 55.21 H new ATOM 0 HA GLN A 5 6.478 -2.274 5.067 1.00 23.52 H new ATOM 0 HB2 GLN A 5 6.060 -2.134 7.390 1.00 50.25 H new ATOM 0 HB3 GLN A 5 4.474 -2.267 6.656 1.00 50.25 H new ATOM 0 HG2 GLN A 5 4.631 -4.791 7.117 1.00 73.22 H new ATOM 0 HG3 GLN A 5 6.030 -4.425 8.106 1.00 73.22 H new ATOM 0 HE21 GLN A 5 5.383 -2.107 9.404 1.00 74.05 H new ATOM 0 HE22 GLN A 5 3.964 -2.357 10.427 1.00 74.05 H new ATOM 78 N ALA A 6 6.822 -5.467 5.671 1.00 43.34 N ATOM 79 CA ALA A 6 7.798 -6.532 5.865 1.00 41.04 C ATOM 80 C ALA A 6 8.372 -6.500 7.277 1.00 31.40 C ATOM 81 O ALA A 6 9.516 -6.096 7.484 1.00 23.31 O ATOM 82 CB ALA A 6 8.914 -6.419 4.837 1.00 42.13 C ATOM 0 H ALA A 6 5.873 -5.793 5.487 1.00 43.34 H new ATOM 0 HA ALA A 6 7.289 -7.486 5.729 1.00 41.04 H new ATOM 0 HB1 ALA A 6 9.636 -7.221 4.994 1.00 42.13 H new ATOM 0 HB2 ALA A 6 8.494 -6.499 3.834 1.00 42.13 H new ATOM 0 HB3 ALA A 6 9.412 -5.456 4.946 1.00 42.13 H new ATOM 88 N PHE A 7 7.570 -6.929 8.246 1.00 12.53 N ATOM 89 CA PHE A 7 7.998 -6.948 9.640 1.00 13.52 C ATOM 90 C PHE A 7 9.335 -7.668 9.789 1.00 54.00 C ATOM 91 O PHE A 7 9.722 -8.489 8.958 1.00 72.35 O ATOM 92 CB PHE A 7 6.939 -7.627 10.511 1.00 24.35 C ATOM 93 CG PHE A 7 6.990 -9.127 10.455 1.00 31.41 C ATOM 94 CD1 PHE A 7 7.175 -9.871 11.609 1.00 35.42 C ATOM 95 CD2 PHE A 7 6.853 -9.793 9.248 1.00 64.43 C ATOM 96 CE1 PHE A 7 7.221 -11.252 11.561 1.00 61.01 C ATOM 97 CE2 PHE A 7 6.899 -11.174 9.193 1.00 14.34 C ATOM 98 CZ PHE A 7 7.084 -11.904 10.351 1.00 10.21 C ATOM 0 H PHE A 7 6.620 -7.268 8.092 1.00 12.53 H new ATOM 0 HA PHE A 7 8.123 -5.917 9.970 1.00 13.52 H new ATOM 0 HB2 PHE A 7 7.069 -7.305 11.544 1.00 24.35 H new ATOM 0 HB3 PHE A 7 5.951 -7.293 10.195 1.00 24.35 H new ATOM 0 HD1 PHE A 7 7.285 -9.366 12.557 1.00 35.42 H new ATOM 0 HD2 PHE A 7 6.709 -9.227 8.340 1.00 64.43 H new ATOM 0 HE1 PHE A 7 7.364 -11.820 12.468 1.00 61.01 H new ATOM 0 HE2 PHE A 7 6.790 -11.681 8.246 1.00 14.34 H new ATOM 0 HZ PHE A 7 7.121 -12.983 10.310 1.00 10.21 H new ATOM 108 N PRO A 8 10.058 -7.354 10.874 1.00 40.42 N ATOM 109 CA PRO A 8 11.362 -7.959 11.158 1.00 5.01 C ATOM 110 C PRO A 8 11.248 -9.431 11.541 1.00 54.45 C ATOM 111 O PRO A 8 10.161 -9.944 11.808 1.00 61.43 O ATOM 112 CB PRO A 8 11.884 -7.138 12.340 1.00 23.42 C ATOM 113 CG PRO A 8 10.660 -6.611 13.005 1.00 51.52 C ATOM 114 CD PRO A 8 9.658 -6.383 11.907 1.00 60.33 C ATOM 0 HA PRO A 8 12.017 -7.942 10.287 1.00 5.01 H new ATOM 0 HB2 PRO A 8 12.471 -7.754 13.021 1.00 23.42 H new ATOM 0 HB3 PRO A 8 12.532 -6.328 12.004 1.00 23.42 H new ATOM 0 HG2 PRO A 8 10.279 -7.320 13.740 1.00 51.52 H new ATOM 0 HG3 PRO A 8 10.873 -5.684 13.537 1.00 51.52 H new ATOM 0 HD2 PRO A 8 8.638 -6.558 12.250 1.00 60.33 H new ATOM 0 HD3 PRO A 8 9.697 -5.360 11.533 1.00 60.33 H new ATOM 122 N PRO A 9 12.394 -10.127 11.569 1.00 52.24 N ATOM 123 CA PRO A 9 12.448 -11.549 11.918 1.00 35.34 C ATOM 124 C PRO A 9 12.148 -11.795 13.393 1.00 33.41 C ATOM 125 O PRO A 9 12.465 -10.967 14.246 1.00 32.02 O ATOM 126 CB PRO A 9 13.891 -11.940 11.594 1.00 65.11 C ATOM 127 CG PRO A 9 14.662 -10.669 11.703 1.00 35.54 C ATOM 128 CD PRO A 9 13.726 -9.579 11.262 1.00 55.44 C ATOM 0 HA PRO A 9 11.703 -12.130 11.375 1.00 35.34 H new ATOM 0 HB2 PRO A 9 14.264 -12.690 12.291 1.00 65.11 H new ATOM 0 HB3 PRO A 9 13.971 -12.367 10.594 1.00 65.11 H new ATOM 0 HG2 PRO A 9 14.999 -10.504 12.726 1.00 35.54 H new ATOM 0 HG3 PRO A 9 15.552 -10.697 11.075 1.00 35.54 H new ATOM 0 HD2 PRO A 9 13.911 -8.649 11.799 1.00 55.44 H new ATOM 0 HD3 PRO A 9 13.836 -9.361 10.200 1.00 55.44 H new ATOM 136 N GLN A 10 11.536 -12.938 13.685 1.00 32.52 N ATOM 137 CA GLN A 10 11.194 -13.292 15.058 1.00 75.23 C ATOM 138 C GLN A 10 10.512 -14.656 15.115 1.00 44.43 C ATOM 139 O GLN A 10 9.288 -14.751 15.041 1.00 14.24 O ATOM 140 CB GLN A 10 10.281 -12.227 15.669 1.00 63.22 C ATOM 141 CG GLN A 10 9.668 -12.641 16.997 1.00 3.31 C ATOM 142 CD GLN A 10 9.324 -11.454 17.875 1.00 34.03 C ATOM 143 OE1 GLN A 10 10.206 -10.810 18.443 1.00 23.22 O ATOM 144 NE2 GLN A 10 8.034 -11.158 17.991 1.00 4.24 N ATOM 0 H GLN A 10 11.267 -13.634 12.990 1.00 32.52 H new ATOM 0 HA GLN A 10 12.118 -13.343 15.634 1.00 75.23 H new ATOM 0 HB2 GLN A 10 10.852 -11.310 15.812 1.00 63.22 H new ATOM 0 HB3 GLN A 10 9.481 -11.998 14.965 1.00 63.22 H new ATOM 0 HG2 GLN A 10 8.766 -13.224 16.811 1.00 3.31 H new ATOM 0 HG3 GLN A 10 10.364 -13.291 17.527 1.00 3.31 H new ATOM 0 HE21 GLN A 10 7.336 -11.719 17.502 1.00 4.24 H new ATOM 0 HE22 GLN A 10 7.742 -10.370 18.569 1.00 4.24 H new ATOM 153 N GLN A 11 11.314 -15.707 15.246 1.00 65.34 N ATOM 154 CA GLN A 11 10.788 -17.065 15.311 1.00 31.52 C ATOM 155 C GLN A 11 11.781 -18.002 15.991 1.00 21.03 C ATOM 156 O GLN A 11 12.423 -18.836 15.352 1.00 32.12 O ATOM 157 CB GLN A 11 10.465 -17.578 13.907 1.00 72.23 C ATOM 158 CG GLN A 11 9.862 -18.974 13.892 1.00 5.22 C ATOM 159 CD GLN A 11 8.347 -18.955 13.845 1.00 24.14 C ATOM 160 OE1 GLN A 11 7.717 -17.948 14.168 1.00 2.22 O ATOM 161 NE2 GLN A 11 7.753 -20.072 13.442 1.00 65.13 N ATOM 0 H GLN A 11 12.330 -15.644 15.309 1.00 65.34 H new ATOM 0 HA GLN A 11 9.872 -17.044 15.902 1.00 31.52 H new ATOM 0 HB2 GLN A 11 9.772 -16.887 13.427 1.00 72.23 H new ATOM 0 HB3 GLN A 11 11.378 -17.579 13.311 1.00 72.23 H new ATOM 0 HG2 GLN A 11 10.242 -19.520 13.029 1.00 5.22 H new ATOM 0 HG3 GLN A 11 10.187 -19.516 14.780 1.00 5.22 H new ATOM 0 HE21 GLN A 11 8.314 -20.883 13.184 1.00 65.13 H new ATOM 0 HE22 GLN A 11 6.735 -20.119 13.391 1.00 65.13 H new ATOM 170 N PRO A 12 11.913 -17.863 17.319 1.00 53.12 N ATOM 171 CA PRO A 12 12.826 -18.688 18.115 1.00 62.34 C ATOM 172 C PRO A 12 12.361 -20.137 18.214 1.00 72.01 C ATOM 173 O PRO A 12 11.508 -20.470 19.037 1.00 75.13 O ATOM 174 CB PRO A 12 12.798 -18.022 19.492 1.00 15.23 C ATOM 175 CG PRO A 12 11.479 -17.331 19.551 1.00 2.43 C ATOM 176 CD PRO A 12 11.180 -16.889 18.145 1.00 35.44 C ATOM 0 HA PRO A 12 13.820 -18.739 17.672 1.00 62.34 H new ATOM 0 HB2 PRO A 12 12.896 -18.758 20.290 1.00 15.23 H new ATOM 0 HB3 PRO A 12 13.620 -17.316 19.607 1.00 15.23 H new ATOM 0 HG2 PRO A 12 10.704 -18.001 19.923 1.00 2.43 H new ATOM 0 HG3 PRO A 12 11.515 -16.478 20.229 1.00 2.43 H new ATOM 0 HD2 PRO A 12 10.110 -16.909 17.936 1.00 35.44 H new ATOM 0 HD3 PRO A 12 11.521 -15.870 17.963 1.00 35.44 H new ATOM 184 N TYR A 13 12.927 -20.994 17.372 1.00 73.33 N ATOM 185 CA TYR A 13 12.568 -22.407 17.364 1.00 60.53 C ATOM 186 C TYR A 13 13.814 -23.286 17.429 1.00 74.13 C ATOM 187 O TYR A 13 14.918 -22.836 17.129 1.00 23.51 O ATOM 188 CB TYR A 13 11.759 -22.743 16.110 1.00 52.33 C ATOM 189 CG TYR A 13 11.427 -24.212 15.978 1.00 13.11 C ATOM 190 CD1 TYR A 13 12.234 -25.062 15.232 1.00 34.31 C ATOM 191 CD2 TYR A 13 10.306 -24.750 16.599 1.00 50.54 C ATOM 192 CE1 TYR A 13 11.934 -26.405 15.108 1.00 30.34 C ATOM 193 CE2 TYR A 13 9.999 -26.091 16.482 1.00 64.43 C ATOM 194 CZ TYR A 13 10.816 -26.915 15.735 1.00 22.14 C ATOM 195 OH TYR A 13 10.513 -28.252 15.615 1.00 24.12 O ATOM 0 H TYR A 13 13.636 -20.735 16.686 1.00 73.33 H new ATOM 0 HA TYR A 13 11.958 -22.605 18.245 1.00 60.53 H new ATOM 0 HB2 TYR A 13 10.832 -22.169 16.122 1.00 52.33 H new ATOM 0 HB3 TYR A 13 12.319 -22.426 15.231 1.00 52.33 H new ATOM 0 HD1 TYR A 13 13.111 -24.666 14.741 1.00 34.31 H new ATOM 0 HD2 TYR A 13 9.664 -24.108 17.183 1.00 50.54 H new ATOM 0 HE1 TYR A 13 12.571 -27.052 14.523 1.00 30.34 H new ATOM 0 HE2 TYR A 13 9.125 -26.493 16.972 1.00 64.43 H new ATOM 0 HH TYR A 13 9.695 -28.448 16.118 1.00 24.12 H new TER 205 TYR A 13