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+ -131:sc= -0.523 (180deg=-2.6!) USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0.43) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= -0.943 X(o=-0.94,f=-0.92) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 5.318 4.043 -3.748 1.00 61.32 N ATOM 2 CA LEU A 1 4.609 2.777 -3.597 1.00 14.12 C ATOM 3 C LEU A 1 5.422 1.794 -2.761 1.00 71.54 C ATOM 4 O LEU A 1 6.295 1.097 -3.278 1.00 55.44 O ATOM 5 CB LEU A 1 4.307 2.171 -4.969 1.00 5.32 C ATOM 6 CG LEU A 1 3.081 2.727 -5.693 1.00 41.24 C ATOM 7 CD1 LEU A 1 3.369 4.116 -6.242 1.00 22.00 C ATOM 8 CD2 LEU A 1 2.651 1.789 -6.811 1.00 64.45 C ATOM 0 H1 LEU A 1 4.676 4.829 -3.521 1.00 61.32 H new ATOM 0 H2 LEU A 1 6.133 4.064 -3.102 1.00 61.32 H new ATOM 0 H3 LEU A 1 5.651 4.140 -4.728 1.00 61.32 H new ATOM 0 HA LEU A 1 3.670 2.975 -3.080 1.00 14.12 H new ATOM 0 HB2 LEU A 1 5.178 2.316 -5.608 1.00 5.32 H new ATOM 0 HB3 LEU A 1 4.176 1.096 -4.848 1.00 5.32 H new ATOM 0 HG LEU A 1 2.264 2.804 -4.976 1.00 41.24 H new ATOM 0 HD11 LEU A 1 2.485 4.495 -6.754 1.00 22.00 H new ATOM 0 HD12 LEU A 1 3.628 4.785 -5.421 1.00 22.00 H new ATOM 0 HD13 LEU A 1 4.201 4.064 -6.945 1.00 22.00 H new ATOM 0 HD21 LEU A 1 1.777 2.201 -7.315 1.00 64.45 H new ATOM 0 HD22 LEU A 1 3.465 1.679 -7.527 1.00 64.45 H new ATOM 0 HD23 LEU A 1 2.402 0.814 -6.392 1.00 64.45 H new ATOM 20 N GLY A 2 5.127 1.740 -1.466 1.00 5.42 N ATOM 21 CA GLY A 2 5.839 0.838 -0.580 1.00 32.51 C ATOM 22 C GLY A 2 5.578 -0.620 -0.906 1.00 43.32 C ATOM 23 O GLY A 2 6.334 -1.239 -1.654 1.00 5.10 O ATOM 0 H GLY A 2 4.408 2.305 -1.015 1.00 5.42 H new ATOM 0 HA2 GLY A 2 6.909 1.036 -0.647 1.00 32.51 H new ATOM 0 HA3 GLY A 2 5.542 1.036 0.450 1.00 32.51 H new ATOM 27 N GLN A 3 4.507 -1.168 -0.343 1.00 33.31 N ATOM 28 CA GLN A 3 4.151 -2.563 -0.577 1.00 12.22 C ATOM 29 C GLN A 3 5.249 -3.496 -0.077 1.00 33.00 C ATOM 30 O GLN A 3 5.943 -4.132 -0.869 1.00 40.03 O ATOM 31 CB GLN A 3 3.899 -2.804 -2.066 1.00 50.12 C ATOM 32 CG GLN A 3 2.431 -2.730 -2.455 1.00 22.43 C ATOM 33 CD GLN A 3 2.221 -2.787 -3.955 1.00 41.50 C ATOM 34 OE1 GLN A 3 2.967 -2.177 -4.721 1.00 45.43 O ATOM 35 NE2 GLN A 3 1.201 -3.521 -4.383 1.00 60.02 N ATOM 0 H GLN A 3 3.871 -0.668 0.278 1.00 33.31 H new ATOM 0 HA GLN A 3 3.237 -2.777 -0.022 1.00 12.22 H new ATOM 0 HB2 GLN A 3 4.457 -2.067 -2.644 1.00 50.12 H new ATOM 0 HB3 GLN A 3 4.289 -3.785 -2.338 1.00 50.12 H new ATOM 0 HG2 GLN A 3 1.893 -3.553 -1.985 1.00 22.43 H new ATOM 0 HG3 GLN A 3 2.002 -1.806 -2.067 1.00 22.43 H new ATOM 0 HE21 GLN A 3 0.608 -4.010 -3.713 1.00 60.02 H new ATOM 0 HE22 GLN A 3 1.010 -3.596 -5.382 1.00 60.02 H new ATOM 44 N GLN A 4 5.399 -3.572 1.241 1.00 2.14 N ATOM 45 CA GLN A 4 6.414 -4.427 1.846 1.00 51.11 C ATOM 46 C GLN A 4 6.280 -4.440 3.365 1.00 2.31 C ATOM 47 O GLN A 4 7.057 -3.797 4.071 1.00 50.34 O ATOM 48 CB GLN A 4 7.813 -3.953 1.449 1.00 10.21 C ATOM 49 CG GLN A 4 8.915 -4.935 1.814 1.00 15.45 C ATOM 50 CD GLN A 4 10.078 -4.269 2.522 1.00 23.22 C ATOM 51 OE1 GLN A 4 9.969 -3.872 3.683 1.00 62.23 O ATOM 52 NE2 GLN A 4 11.202 -4.144 1.826 1.00 52.24 N ATOM 0 H GLN A 4 4.831 -3.052 1.910 1.00 2.14 H new ATOM 0 HA GLN A 4 6.264 -5.442 1.478 1.00 51.11 H new ATOM 0 HB2 GLN A 4 7.836 -3.777 0.374 1.00 10.21 H new ATOM 0 HB3 GLN A 4 8.015 -2.997 1.933 1.00 10.21 H new ATOM 0 HG2 GLN A 4 8.504 -5.716 2.454 1.00 15.45 H new ATOM 0 HG3 GLN A 4 9.277 -5.423 0.909 1.00 15.45 H new ATOM 0 HE21 GLN A 4 11.249 -4.487 0.867 1.00 52.24 H new ATOM 0 HE22 GLN A 4 12.019 -3.705 2.251 1.00 52.24 H new ATOM 61 N GLN A 5 5.290 -5.175 3.861 1.00 25.20 N ATOM 62 CA GLN A 5 5.055 -5.270 5.297 1.00 62.01 C ATOM 63 C GLN A 5 6.340 -5.626 6.037 1.00 64.23 C ATOM 64 O GLN A 5 6.817 -4.863 6.876 1.00 11.21 O ATOM 65 CB GLN A 5 3.977 -6.315 5.591 1.00 44.14 C ATOM 66 CG GLN A 5 2.854 -5.798 6.476 1.00 65.54 C ATOM 67 CD GLN A 5 1.532 -5.700 5.742 1.00 54.41 C ATOM 68 OE1 GLN A 5 1.080 -4.607 5.396 1.00 22.35 O ATOM 69 NE2 GLN A 5 0.902 -6.843 5.499 1.00 31.34 N ATOM 0 H GLN A 5 4.638 -5.713 3.290 1.00 25.20 H new ATOM 0 HA GLN A 5 4.713 -4.297 5.648 1.00 62.01 H new ATOM 0 HB2 GLN A 5 3.555 -6.664 4.649 1.00 44.14 H new ATOM 0 HB3 GLN A 5 4.440 -7.177 6.072 1.00 44.14 H new ATOM 0 HG2 GLN A 5 2.740 -6.459 7.335 1.00 65.54 H new ATOM 0 HG3 GLN A 5 3.124 -4.815 6.863 1.00 65.54 H new ATOM 0 HE21 GLN A 5 1.312 -7.726 5.803 1.00 31.34 H new ATOM 0 HE22 GLN A 5 0.008 -6.838 5.008 1.00 31.34 H new ATOM 78 N ALA A 6 6.896 -6.791 5.720 1.00 45.13 N ATOM 79 CA ALA A 6 8.127 -7.247 6.353 1.00 23.41 C ATOM 80 C ALA A 6 7.926 -7.469 7.848 1.00 12.14 C ATOM 81 O ALA A 6 8.386 -6.677 8.671 1.00 24.10 O ATOM 82 CB ALA A 6 9.248 -6.246 6.112 1.00 34.51 C ATOM 0 H ALA A 6 6.513 -7.436 5.029 1.00 45.13 H new ATOM 0 HA ALA A 6 8.405 -8.201 5.905 1.00 23.41 H new ATOM 0 HB1 ALA A 6 10.161 -6.600 6.591 1.00 34.51 H new ATOM 0 HB2 ALA A 6 9.417 -6.141 5.040 1.00 34.51 H new ATOM 0 HB3 ALA A 6 8.969 -5.280 6.532 1.00 34.51 H new ATOM 88 N PHE A 7 7.234 -8.550 8.194 1.00 41.32 N ATOM 89 CA PHE A 7 6.970 -8.874 9.591 1.00 61.33 C ATOM 90 C PHE A 7 8.261 -8.867 10.404 1.00 0.22 C ATOM 91 O PHE A 7 9.360 -9.032 9.874 1.00 52.42 O ATOM 92 CB PHE A 7 6.293 -10.242 9.699 1.00 24.35 C ATOM 93 CG PHE A 7 7.251 -11.395 9.593 1.00 54.22 C ATOM 94 CD1 PHE A 7 7.353 -12.324 10.615 1.00 23.21 C ATOM 95 CD2 PHE A 7 8.048 -11.548 8.470 1.00 22.32 C ATOM 96 CE1 PHE A 7 8.233 -13.386 10.520 1.00 71.20 C ATOM 97 CE2 PHE A 7 8.929 -12.608 8.369 1.00 22.42 C ATOM 98 CZ PHE A 7 9.023 -13.528 9.396 1.00 54.32 C ATOM 0 H PHE A 7 6.846 -9.216 7.526 1.00 41.32 H new ATOM 0 HA PHE A 7 6.303 -8.113 9.996 1.00 61.33 H new ATOM 0 HB2 PHE A 7 5.766 -10.304 10.651 1.00 24.35 H new ATOM 0 HB3 PHE A 7 5.542 -10.330 8.914 1.00 24.35 H new ATOM 0 HD1 PHE A 7 6.738 -12.218 11.496 1.00 23.21 H new ATOM 0 HD2 PHE A 7 7.980 -10.831 7.665 1.00 22.32 H new ATOM 0 HE1 PHE A 7 8.303 -14.104 11.324 1.00 71.20 H new ATOM 0 HE2 PHE A 7 9.544 -12.717 7.488 1.00 22.42 H new ATOM 0 HZ PHE A 7 9.712 -14.356 9.320 1.00 54.32 H new ATOM 108 N PRO A 8 8.127 -8.670 11.724 1.00 32.43 N ATOM 109 CA PRO A 8 9.271 -8.636 12.640 1.00 61.51 C ATOM 110 C PRO A 8 9.918 -10.007 12.810 1.00 10.34 C ATOM 111 O PRO A 8 9.369 -11.033 12.409 1.00 23.20 O ATOM 112 CB PRO A 8 8.655 -8.168 13.961 1.00 72.15 C ATOM 113 CG PRO A 8 7.224 -8.575 13.876 1.00 22.24 C ATOM 114 CD PRO A 8 6.848 -8.467 12.425 1.00 74.03 C ATOM 0 HA PRO A 8 10.068 -7.989 12.273 1.00 61.51 H new ATOM 0 HB2 PRO A 8 9.149 -8.632 14.815 1.00 72.15 H new ATOM 0 HB3 PRO A 8 8.753 -7.089 14.084 1.00 72.15 H new ATOM 0 HG2 PRO A 8 7.086 -9.593 14.240 1.00 22.24 H new ATOM 0 HG3 PRO A 8 6.597 -7.929 14.491 1.00 22.24 H new ATOM 0 HD2 PRO A 8 6.112 -9.220 12.144 1.00 74.03 H new ATOM 0 HD3 PRO A 8 6.413 -7.494 12.194 1.00 74.03 H new ATOM 122 N PRO A 9 11.113 -10.026 13.420 1.00 35.32 N ATOM 123 CA PRO A 9 11.859 -11.265 13.659 1.00 44.05 C ATOM 124 C PRO A 9 11.198 -12.147 14.712 1.00 72.45 C ATOM 125 O PRO A 9 10.478 -11.657 15.581 1.00 23.03 O ATOM 126 CB PRO A 9 13.220 -10.769 14.155 1.00 51.04 C ATOM 127 CG PRO A 9 12.943 -9.428 14.742 1.00 61.03 C ATOM 128 CD PRO A 9 11.826 -8.841 13.924 1.00 13.24 C ATOM 0 HA PRO A 9 11.915 -11.885 12.764 1.00 44.05 H new ATOM 0 HB2 PRO A 9 13.642 -11.447 14.897 1.00 51.04 H new ATOM 0 HB3 PRO A 9 13.939 -10.703 13.338 1.00 51.04 H new ATOM 0 HG2 PRO A 9 12.656 -9.512 15.790 1.00 61.03 H new ATOM 0 HG3 PRO A 9 13.829 -8.795 14.704 1.00 61.03 H new ATOM 0 HD2 PRO A 9 11.176 -8.208 14.528 1.00 13.24 H new ATOM 0 HD3 PRO A 9 12.206 -8.224 13.110 1.00 13.24 H new ATOM 136 N GLN A 10 11.447 -13.450 14.627 1.00 73.25 N ATOM 137 CA GLN A 10 10.874 -14.400 15.573 1.00 60.10 C ATOM 138 C GLN A 10 11.327 -15.822 15.259 1.00 61.15 C ATOM 139 O GLN A 10 10.674 -16.537 14.499 1.00 30.23 O ATOM 140 CB GLN A 10 9.347 -14.321 15.546 1.00 33.13 C ATOM 141 CG GLN A 10 8.666 -15.449 16.304 1.00 32.32 C ATOM 142 CD GLN A 10 7.993 -16.448 15.384 1.00 61.35 C ATOM 143 OE1 GLN A 10 8.268 -17.647 15.443 1.00 73.24 O ATOM 144 NE2 GLN A 10 7.106 -15.959 14.526 1.00 53.25 N ATOM 0 H GLN A 10 12.041 -13.872 13.913 1.00 73.25 H new ATOM 0 HA GLN A 10 11.227 -14.138 16.571 1.00 60.10 H new ATOM 0 HB2 GLN A 10 9.033 -13.368 15.971 1.00 33.13 H new ATOM 0 HB3 GLN A 10 9.009 -14.335 14.510 1.00 33.13 H new ATOM 0 HG2 GLN A 10 9.403 -15.966 16.918 1.00 32.32 H new ATOM 0 HG3 GLN A 10 7.924 -15.029 16.983 1.00 32.32 H new ATOM 0 HE21 GLN A 10 6.909 -14.958 14.511 1.00 53.25 H new ATOM 0 HE22 GLN A 10 6.622 -16.584 13.881 1.00 53.25 H new ATOM 153 N GLN A 11 12.449 -16.224 15.847 1.00 32.30 N ATOM 154 CA GLN A 11 12.989 -17.561 15.628 1.00 1.20 C ATOM 155 C GLN A 11 12.083 -18.622 16.244 1.00 40.21 C ATOM 156 O GLN A 11 11.260 -18.340 17.115 1.00 20.53 O ATOM 157 CB GLN A 11 14.396 -17.669 16.219 1.00 14.55 C ATOM 158 CG GLN A 11 15.500 -17.616 15.176 1.00 10.42 C ATOM 159 CD GLN A 11 16.365 -16.377 15.304 1.00 31.11 C ATOM 160 OE1 GLN A 11 17.064 -16.195 16.301 1.00 44.41 O ATOM 161 NE2 GLN A 11 16.322 -15.518 14.293 1.00 51.32 N ATOM 0 H GLN A 11 13.002 -15.644 16.478 1.00 32.30 H new ATOM 0 HA GLN A 11 13.040 -17.733 14.553 1.00 1.20 H new ATOM 0 HB2 GLN A 11 14.544 -16.859 16.934 1.00 14.55 H new ATOM 0 HB3 GLN A 11 14.477 -18.603 16.774 1.00 14.55 H new ATOM 0 HG2 GLN A 11 16.126 -18.503 15.270 1.00 10.42 H new ATOM 0 HG3 GLN A 11 15.056 -17.643 14.181 1.00 10.42 H new ATOM 0 HE21 GLN A 11 15.728 -15.709 13.486 1.00 51.32 H new ATOM 0 HE22 GLN A 11 16.883 -14.667 14.323 1.00 51.32 H new ATOM 170 N PRO A 12 12.236 -19.872 15.782 1.00 54.34 N ATOM 171 CA PRO A 12 11.440 -21.000 16.273 1.00 32.25 C ATOM 172 C PRO A 12 11.798 -21.382 17.706 1.00 51.52 C ATOM 173 O PRO A 12 12.943 -21.725 17.999 1.00 4.22 O ATOM 174 CB PRO A 12 11.801 -22.135 15.312 1.00 42.12 C ATOM 175 CG PRO A 12 13.155 -21.781 14.801 1.00 62.54 C ATOM 176 CD PRO A 12 13.197 -20.279 14.744 1.00 62.54 C ATOM 0 HA PRO A 12 10.376 -20.767 16.298 1.00 32.25 H new ATOM 0 HB2 PRO A 12 11.810 -23.098 15.822 1.00 42.12 H new ATOM 0 HB3 PRO A 12 11.078 -22.211 14.500 1.00 42.12 H new ATOM 0 HG2 PRO A 12 13.934 -22.168 15.458 1.00 62.54 H new ATOM 0 HG3 PRO A 12 13.325 -22.214 13.815 1.00 62.54 H new ATOM 0 HD2 PRO A 12 14.197 -19.897 14.950 1.00 62.54 H new ATOM 0 HD3 PRO A 12 12.909 -19.906 13.761 1.00 62.54 H new ATOM 184 N TYR A 13 10.812 -21.320 18.594 1.00 52.54 N ATOM 185 CA TYR A 13 11.024 -21.657 19.996 1.00 11.42 C ATOM 186 C TYR A 13 10.887 -23.159 20.222 1.00 35.22 C ATOM 187 O TYR A 13 11.785 -23.799 20.766 1.00 34.43 O ATOM 188 CB TYR A 13 10.028 -20.904 20.880 1.00 52.43 C ATOM 189 CG TYR A 13 10.284 -21.072 22.360 1.00 1.43 C ATOM 190 CD1 TYR A 13 11.147 -20.218 23.037 1.00 61.30 C ATOM 191 CD2 TYR A 13 9.664 -22.084 23.082 1.00 4.03 C ATOM 192 CE1 TYR A 13 11.385 -20.368 24.390 1.00 71.35 C ATOM 193 CE2 TYR A 13 9.895 -22.241 24.435 1.00 2.53 C ATOM 194 CZ TYR A 13 10.756 -21.380 25.084 1.00 23.53 C ATOM 195 OH TYR A 13 10.990 -21.534 26.432 1.00 71.03 O ATOM 0 H TYR A 13 9.858 -21.039 18.367 1.00 52.54 H new ATOM 0 HA TYR A 13 12.037 -21.358 20.266 1.00 11.42 H new ATOM 0 HB2 TYR A 13 10.065 -19.843 20.632 1.00 52.43 H new ATOM 0 HB3 TYR A 13 9.020 -21.250 20.653 1.00 52.43 H new ATOM 0 HD1 TYR A 13 11.640 -19.424 22.496 1.00 61.30 H new ATOM 0 HD2 TYR A 13 8.990 -22.760 22.577 1.00 4.03 H new ATOM 0 HE1 TYR A 13 12.060 -19.697 24.901 1.00 71.35 H new ATOM 0 HE2 TYR A 13 9.405 -23.033 24.981 1.00 2.53 H new ATOM 0 HH TYR A 13 10.469 -22.292 26.770 1.00 71.03 H new TER 205 TYR A 13