USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 TRP N :NH3+ -167:sc= -3.95! (180deg=-4.33!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 72:sc= 0.0632 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.0674 X(o=-0.067,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -165:sc= -0.131 (180deg=-0.522) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.324 -0.014 -0.001 1.00 63.13 N ATOM 2 CA TRP A 1 2.068 -0.006 -1.256 1.00 10.10 C ATOM 3 C TRP A 1 3.268 -0.944 -1.184 1.00 34.20 C ATOM 4 O TRP A 1 3.204 -2.002 -0.558 1.00 24.33 O ATOM 5 CB TRP A 1 2.534 1.413 -1.587 1.00 73.12 C ATOM 6 CG TRP A 1 3.523 1.958 -0.603 1.00 3.34 C ATOM 7 CD1 TRP A 1 4.858 2.160 -0.808 1.00 63.15 C ATOM 8 CD2 TRP A 1 3.256 2.370 0.742 1.00 22.35 C ATOM 9 NE1 TRP A 1 5.437 2.672 0.328 1.00 61.13 N ATOM 10 CE2 TRP A 1 4.475 2.811 1.293 1.00 24.32 C ATOM 11 CE3 TRP A 1 2.106 2.410 1.535 1.00 54.44 C ATOM 12 CZ2 TRP A 1 4.574 3.284 2.599 1.00 40.32 C ATOM 13 CZ3 TRP A 1 2.205 2.880 2.830 1.00 3.42 C ATOM 14 CH2 TRP A 1 3.432 3.313 3.352 1.00 72.02 C ATOM 0 H1 TRP A 1 0.404 0.450 -0.140 1.00 63.13 H new ATOM 0 H2 TRP A 1 1.174 -0.996 0.307 1.00 63.13 H new ATOM 0 H3 TRP A 1 1.863 0.499 0.726 1.00 63.13 H new ATOM 0 HA TRP A 1 1.403 -0.357 -2.046 1.00 10.10 H new ATOM 0 HB2 TRP A 1 2.981 1.418 -2.581 1.00 73.12 H new ATOM 0 HB3 TRP A 1 1.667 2.073 -1.624 1.00 73.12 H new ATOM 0 HD1 TRP A 1 5.382 1.948 -1.728 1.00 63.15 H new ATOM 0 HE1 TRP A 1 6.423 2.910 0.435 1.00 61.13 H new ATOM 0 HE3 TRP A 1 1.156 2.079 1.142 1.00 54.44 H new ATOM 0 HZ2 TRP A 1 5.519 3.616 3.003 1.00 40.32 H new ATOM 0 HZ3 TRP A 1 1.322 2.915 3.451 1.00 3.42 H new ATOM 0 HH2 TRP A 1 3.477 3.676 4.368 1.00 72.02 H new ATOM 25 N LYS A 2 4.361 -0.551 -1.829 1.00 13.54 N ATOM 26 CA LYS A 2 5.576 -1.356 -1.837 1.00 4.53 C ATOM 27 C LYS A 2 6.014 -1.695 -0.415 1.00 52.33 C ATOM 28 O LYS A 2 6.529 -2.783 -0.156 1.00 74.44 O ATOM 29 CB LYS A 2 6.700 -0.613 -2.564 1.00 14.22 C ATOM 30 CG LYS A 2 8.005 -0.576 -1.789 1.00 5.22 C ATOM 31 CD LYS A 2 8.064 0.618 -0.851 1.00 14.22 C ATOM 32 CE LYS A 2 8.763 1.803 -1.499 1.00 64.21 C ATOM 33 NZ LYS A 2 10.193 1.892 -1.093 1.00 43.50 N ATOM 0 H LYS A 2 4.430 0.321 -2.353 1.00 13.54 H new ATOM 0 HA LYS A 2 5.362 -2.286 -2.364 1.00 4.53 H new ATOM 0 HB2 LYS A 2 6.874 -1.089 -3.529 1.00 14.22 H new ATOM 0 HB3 LYS A 2 6.378 0.409 -2.766 1.00 14.22 H new ATOM 0 HG2 LYS A 2 8.114 -1.496 -1.215 1.00 5.22 H new ATOM 0 HG3 LYS A 2 8.842 -0.534 -2.486 1.00 5.22 H new ATOM 0 HD2 LYS A 2 7.053 0.905 -0.561 1.00 14.22 H new ATOM 0 HD3 LYS A 2 8.590 0.339 0.062 1.00 14.22 H new ATOM 0 HE2 LYS A 2 8.698 1.715 -2.583 1.00 64.21 H new ATOM 0 HE3 LYS A 2 8.249 2.724 -1.223 1.00 64.21 H new ATOM 0 HZ1 LYS A 2 10.635 2.712 -1.555 1.00 43.50 H new ATOM 0 HZ2 LYS A 2 10.255 2.002 -0.061 1.00 43.50 H new ATOM 0 HZ3 LYS A 2 10.690 1.024 -1.379 1.00 43.50 H new ATOM 47 N LEU A 3 5.805 -0.758 0.503 1.00 52.54 N ATOM 48 CA LEU A 3 6.176 -0.958 1.899 1.00 2.10 C ATOM 49 C LEU A 3 5.209 -1.915 2.588 1.00 71.22 C ATOM 50 O LEU A 3 5.494 -2.431 3.669 1.00 33.24 O ATOM 51 CB LEU A 3 6.199 0.381 2.638 1.00 5.12 C ATOM 52 CG LEU A 3 6.601 0.327 4.113 1.00 61.13 C ATOM 53 CD1 LEU A 3 5.398 -0.005 4.982 1.00 61.03 C ATOM 54 CD2 LEU A 3 7.712 -0.691 4.326 1.00 43.43 C ATOM 0 H LEU A 3 5.380 0.148 0.305 1.00 52.54 H new ATOM 0 HA LEU A 3 7.173 -1.398 1.925 1.00 2.10 H new ATOM 0 HB2 LEU A 3 6.887 1.048 2.119 1.00 5.12 H new ATOM 0 HB3 LEU A 3 5.208 0.829 2.568 1.00 5.12 H new ATOM 0 HG LEU A 3 6.974 1.309 4.404 1.00 61.13 H new ATOM 0 HD11 LEU A 3 5.703 -0.039 6.028 1.00 61.03 H new ATOM 0 HD12 LEU A 3 4.633 0.760 4.852 1.00 61.03 H new ATOM 0 HD13 LEU A 3 4.995 -0.975 4.690 1.00 61.03 H new ATOM 0 HD21 LEU A 3 7.985 -0.716 5.381 1.00 43.43 H new ATOM 0 HD22 LEU A 3 7.366 -1.677 4.017 1.00 43.43 H new ATOM 0 HD23 LEU A 3 8.582 -0.410 3.732 1.00 43.43 H new ATOM 66 N LEU A 4 4.065 -2.150 1.954 1.00 64.01 N ATOM 67 CA LEU A 4 3.056 -3.048 2.504 1.00 12.12 C ATOM 68 C LEU A 4 3.166 -4.437 1.884 1.00 25.12 C ATOM 69 O LEU A 4 2.933 -5.445 2.550 1.00 34.53 O ATOM 70 CB LEU A 4 1.656 -2.480 2.265 1.00 35.43 C ATOM 71 CG LEU A 4 1.133 -1.513 3.328 1.00 31.43 C ATOM 72 CD1 LEU A 4 1.132 -2.175 4.698 1.00 44.13 C ATOM 73 CD2 LEU A 4 1.968 -0.241 3.349 1.00 73.33 C ATOM 0 H LEU A 4 3.813 -1.731 1.059 1.00 64.01 H new ATOM 0 HA LEU A 4 3.229 -3.135 3.577 1.00 12.12 H new ATOM 0 HB2 LEU A 4 1.653 -1.967 1.303 1.00 35.43 H new ATOM 0 HB3 LEU A 4 0.957 -3.312 2.184 1.00 35.43 H new ATOM 0 HG LEU A 4 0.107 -1.246 3.075 1.00 31.43 H new ATOM 0 HD11 LEU A 4 0.757 -1.472 5.442 1.00 44.13 H new ATOM 0 HD12 LEU A 4 0.491 -3.056 4.676 1.00 44.13 H new ATOM 0 HD13 LEU A 4 2.148 -2.472 4.959 1.00 44.13 H new ATOM 0 HD21 LEU A 4 1.581 0.435 4.111 1.00 73.33 H new ATOM 0 HD22 LEU A 4 3.005 -0.490 3.577 1.00 73.33 H new ATOM 0 HD23 LEU A 4 1.917 0.244 2.374 1.00 73.33 H new ATOM 85 N SER A 5 3.527 -4.482 0.606 1.00 54.15 N ATOM 86 CA SER A 5 3.667 -5.747 -0.105 1.00 61.42 C ATOM 87 C SER A 5 5.021 -6.387 0.186 1.00 5.41 C ATOM 88 O SER A 5 5.143 -7.610 0.251 1.00 20.12 O ATOM 89 CB SER A 5 3.506 -5.532 -1.611 1.00 53.51 C ATOM 90 OG SER A 5 2.334 -4.787 -1.897 1.00 5.21 O ATOM 0 H SER A 5 3.728 -3.657 0.041 1.00 54.15 H new ATOM 0 HA SER A 5 2.883 -6.419 0.244 1.00 61.42 H new ATOM 0 HB2 SER A 5 4.378 -5.008 -2.002 1.00 53.51 H new ATOM 0 HB3 SER A 5 3.460 -6.497 -2.117 1.00 53.51 H new ATOM 0 HG SER A 5 2.467 -3.853 -1.630 1.00 5.21 H new ATOM 96 N LYS A 6 6.038 -5.549 0.361 1.00 63.42 N ATOM 97 CA LYS A 6 7.385 -6.030 0.647 1.00 41.35 C ATOM 98 C LYS A 6 7.458 -6.649 2.038 1.00 32.54 C ATOM 99 O LYS A 6 8.167 -7.632 2.254 1.00 11.33 O ATOM 100 CB LYS A 6 8.392 -4.883 0.534 1.00 2.10 C ATOM 101 CG LYS A 6 8.302 -3.881 1.672 1.00 44.32 C ATOM 102 CD LYS A 6 9.172 -4.293 2.848 1.00 54.11 C ATOM 103 CE LYS A 6 10.298 -3.298 3.084 1.00 30.41 C ATOM 104 NZ LYS A 6 11.170 -3.707 4.220 1.00 33.11 N ATOM 0 H LYS A 6 5.955 -4.534 0.310 1.00 63.42 H new ATOM 0 HA LYS A 6 7.633 -6.798 -0.086 1.00 41.35 H new ATOM 0 HB2 LYS A 6 9.400 -5.297 0.504 1.00 2.10 H new ATOM 0 HB3 LYS A 6 8.233 -4.363 -0.411 1.00 2.10 H new ATOM 0 HG2 LYS A 6 8.610 -2.898 1.317 1.00 44.32 H new ATOM 0 HG3 LYS A 6 7.266 -3.792 1.998 1.00 44.32 H new ATOM 0 HD2 LYS A 6 8.559 -4.370 3.746 1.00 54.11 H new ATOM 0 HD3 LYS A 6 9.592 -5.282 2.663 1.00 54.11 H new ATOM 0 HE2 LYS A 6 10.899 -3.208 2.179 1.00 30.41 H new ATOM 0 HE3 LYS A 6 9.876 -2.313 3.286 1.00 30.41 H new ATOM 0 HZ1 LYS A 6 11.925 -3.003 4.349 1.00 33.11 H new ATOM 0 HZ2 LYS A 6 10.602 -3.768 5.089 1.00 33.11 H new ATOM 0 HZ3 LYS A 6 11.593 -4.635 4.016 1.00 33.11 H new ATOM 118 N ALA A 7 6.719 -6.070 2.979 1.00 53.24 N ATOM 119 CA ALA A 7 6.697 -6.568 4.348 1.00 2.24 C ATOM 120 C ALA A 7 5.685 -7.697 4.506 1.00 15.01 C ATOM 121 O ALA A 7 5.918 -8.652 5.246 1.00 33.20 O ATOM 122 CB ALA A 7 6.384 -5.436 5.316 1.00 21.44 C ATOM 0 H ALA A 7 6.127 -5.255 2.817 1.00 53.24 H new ATOM 0 HA ALA A 7 7.685 -6.967 4.579 1.00 2.24 H new ATOM 0 HB1 ALA A 7 6.371 -5.822 6.335 1.00 21.44 H new ATOM 0 HB2 ALA A 7 7.148 -4.663 5.231 1.00 21.44 H new ATOM 0 HB3 ALA A 7 5.409 -5.011 5.076 1.00 21.44 H new ATOM 128 N GLN A 8 4.560 -7.580 3.807 1.00 45.44 N ATOM 129 CA GLN A 8 3.512 -8.591 3.871 1.00 0.21 C ATOM 130 C GLN A 8 3.902 -9.831 3.073 1.00 13.41 C ATOM 131 O GLN A 8 3.479 -10.942 3.390 1.00 55.22 O ATOM 132 CB GLN A 8 2.194 -8.023 3.343 1.00 75.23 C ATOM 133 CG GLN A 8 1.081 -9.055 3.250 1.00 13.33 C ATOM 134 CD GLN A 8 -0.265 -8.501 3.676 1.00 60.13 C ATOM 135 OE1 GLN A 8 -1.202 -8.434 2.879 1.00 23.53 O ATOM 136 NE2 GLN A 8 -0.368 -8.100 4.937 1.00 34.24 N ATOM 0 H GLN A 8 4.352 -6.795 3.190 1.00 45.44 H new ATOM 0 HA GLN A 8 3.383 -8.879 4.914 1.00 0.21 H new ATOM 0 HB2 GLN A 8 1.871 -7.210 3.994 1.00 75.23 H new ATOM 0 HB3 GLN A 8 2.363 -7.593 2.356 1.00 75.23 H new ATOM 0 HG2 GLN A 8 1.012 -9.418 2.225 1.00 13.33 H new ATOM 0 HG3 GLN A 8 1.332 -9.912 3.876 1.00 13.33 H new ATOM 0 HE21 GLN A 8 0.434 -8.174 5.563 1.00 34.24 H new ATOM 0 HE22 GLN A 8 -1.249 -7.718 5.280 1.00 34.24 H new ATOM 145 N GLU A 9 4.710 -9.631 2.037 1.00 61.53 N ATOM 146 CA GLU A 9 5.155 -10.734 1.193 1.00 62.30 C ATOM 147 C GLU A 9 5.790 -11.840 2.032 1.00 0.52 C ATOM 148 O GLU A 9 5.628 -13.025 1.743 1.00 20.43 O ATOM 149 CB GLU A 9 6.155 -10.235 0.148 1.00 53.24 C ATOM 150 CG GLU A 9 6.901 -11.351 -0.563 1.00 70.23 C ATOM 151 CD GLU A 9 7.282 -10.985 -1.985 1.00 23.34 C ATOM 152 OE1 GLU A 9 8.093 -10.051 -2.159 1.00 32.21 O ATOM 153 OE2 GLU A 9 6.770 -11.632 -2.922 1.00 65.10 O ATOM 0 H GLU A 9 5.070 -8.717 1.762 1.00 61.53 H new ATOM 0 HA GLU A 9 4.282 -11.143 0.684 1.00 62.30 H new ATOM 0 HB2 GLU A 9 5.625 -9.635 -0.592 1.00 53.24 H new ATOM 0 HB3 GLU A 9 6.877 -9.578 0.633 1.00 53.24 H new ATOM 0 HG2 GLU A 9 7.802 -11.596 -0.001 1.00 70.23 H new ATOM 0 HG3 GLU A 9 6.280 -12.247 -0.576 1.00 70.23 H new ATOM 160 N LYS A 10 6.514 -11.442 3.073 1.00 63.02 N ATOM 161 CA LYS A 10 7.174 -12.397 3.956 1.00 50.52 C ATOM 162 C LYS A 10 6.251 -12.808 5.098 1.00 22.44 C ATOM 163 O LYS A 10 6.690 -13.415 6.076 1.00 73.22 O ATOM 164 CB LYS A 10 8.463 -11.795 4.519 1.00 3.42 C ATOM 165 CG LYS A 10 8.227 -10.646 5.485 1.00 63.13 C ATOM 166 CD LYS A 10 8.669 -9.319 4.891 1.00 0.12 C ATOM 167 CE LYS A 10 10.172 -9.284 4.661 1.00 61.24 C ATOM 168 NZ LYS A 10 10.930 -9.656 5.887 1.00 21.03 N ATOM 0 H LYS A 10 6.659 -10.464 3.326 1.00 63.02 H new ATOM 0 HA LYS A 10 7.419 -13.285 3.373 1.00 50.52 H new ATOM 0 HB2 LYS A 10 9.027 -12.577 5.028 1.00 3.42 H new ATOM 0 HB3 LYS A 10 9.081 -11.443 3.693 1.00 3.42 H new ATOM 0 HG2 LYS A 10 7.169 -10.596 5.741 1.00 63.13 H new ATOM 0 HG3 LYS A 10 8.771 -10.830 6.411 1.00 63.13 H new ATOM 0 HD2 LYS A 10 8.151 -9.152 3.946 1.00 0.12 H new ATOM 0 HD3 LYS A 10 8.383 -8.507 5.559 1.00 0.12 H new ATOM 0 HE2 LYS A 10 10.432 -9.967 3.852 1.00 61.24 H new ATOM 0 HE3 LYS A 10 10.467 -8.285 4.341 1.00 61.24 H new ATOM 0 HZ1 LYS A 10 11.927 -9.380 5.776 1.00 21.03 H new ATOM 0 HZ2 LYS A 10 10.524 -9.164 6.709 1.00 21.03 H new ATOM 0 HZ3 LYS A 10 10.869 -10.684 6.034 1.00 21.03 H new ATOM 182 N PHE A 11 4.971 -12.476 4.968 1.00 21.13 N ATOM 183 CA PHE A 11 3.986 -12.812 5.990 1.00 63.11 C ATOM 184 C PHE A 11 2.887 -13.701 5.415 1.00 44.13 C ATOM 185 O PHE A 11 2.335 -14.552 6.110 1.00 62.52 O ATOM 186 CB PHE A 11 3.373 -11.539 6.576 1.00 3.40 C ATOM 187 CG PHE A 11 4.368 -10.667 7.288 1.00 20.45 C ATOM 188 CD1 PHE A 11 5.491 -11.219 7.883 1.00 23.10 C ATOM 189 CD2 PHE A 11 4.179 -9.297 7.364 1.00 4.21 C ATOM 190 CE1 PHE A 11 6.409 -10.420 8.539 1.00 31.21 C ATOM 191 CE2 PHE A 11 5.094 -8.493 8.018 1.00 14.14 C ATOM 192 CZ PHE A 11 6.209 -9.055 8.608 1.00 60.43 C ATOM 0 H PHE A 11 4.591 -11.975 4.165 1.00 21.13 H new ATOM 0 HA PHE A 11 4.495 -13.360 6.783 1.00 63.11 H new ATOM 0 HB2 PHE A 11 2.909 -10.966 5.773 1.00 3.40 H new ATOM 0 HB3 PHE A 11 2.580 -11.814 7.271 1.00 3.40 H new ATOM 0 HD1 PHE A 11 5.651 -12.286 7.834 1.00 23.10 H new ATOM 0 HD2 PHE A 11 3.307 -8.852 6.907 1.00 4.21 H new ATOM 0 HE1 PHE A 11 7.281 -10.863 8.997 1.00 31.21 H new ATOM 0 HE2 PHE A 11 4.937 -7.426 8.067 1.00 14.14 H new ATOM 0 HZ PHE A 11 6.923 -8.429 9.122 1.00 60.43 H new ATOM 202 N GLY A 12 2.575 -13.495 4.139 1.00 41.13 N ATOM 203 CA GLY A 12 1.543 -14.284 3.491 1.00 44.41 C ATOM 204 C GLY A 12 2.087 -15.560 2.881 1.00 61.32 C ATOM 205 O GLY A 12 1.373 -16.556 2.770 1.00 35.51 O ATOM 0 H GLY A 12 3.018 -12.796 3.543 1.00 41.13 H new ATOM 0 HA2 GLY A 12 0.770 -14.533 4.218 1.00 44.41 H new ATOM 0 HA3 GLY A 12 1.068 -13.687 2.713 1.00 44.41 H new TER 209 GLY A 12