USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 117 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -96:sc= -0.396! USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 24.810 -5.374 2.772 1.00 0.00 N ATOM 21 CA ALA A 2 25.845 -4.407 3.146 1.00 0.00 C ATOM 22 C ALA A 2 26.076 -3.373 2.041 1.00 0.00 C ATOM 23 O ALA A 2 26.367 -2.210 2.327 1.00 0.00 O ATOM 24 CB ALA A 2 27.149 -5.119 3.483 1.00 0.00 C ATOM 0 HA ALA A 2 25.493 -3.878 4.031 1.00 0.00 H new ATOM 0 HB1 ALA A 2 27.905 -4.383 3.758 1.00 0.00 H new ATOM 0 HB2 ALA A 2 26.986 -5.801 4.317 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.491 -5.683 2.615 1.00 0.00 H new ATOM 30 N TYR A 3 25.944 -3.800 0.780 1.00 0.00 N ATOM 31 CA TYR A 3 26.136 -2.904 -0.362 1.00 0.00 C ATOM 32 C TYR A 3 25.154 -1.733 -0.323 1.00 0.00 C ATOM 33 O TYR A 3 25.511 -0.609 -0.681 1.00 0.00 O ATOM 34 CB TYR A 3 25.989 -3.671 -1.680 1.00 0.00 C ATOM 35 CG TYR A 3 26.558 -2.935 -2.874 1.00 0.00 C ATOM 36 CD1 TYR A 3 27.932 -2.862 -3.083 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.722 -2.313 -3.790 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.452 -2.189 -4.171 1.00 0.00 C ATOM 39 CE2 TYR A 3 26.234 -1.638 -4.882 1.00 0.00 C ATOM 40 CZ TYR A 3 27.599 -1.578 -5.066 1.00 0.00 C ATOM 41 OH TYR A 3 28.114 -0.906 -6.151 1.00 0.00 O ATOM 0 H TYR A 3 25.705 -4.759 0.527 1.00 0.00 H new ATOM 0 HA TYR A 3 27.147 -2.501 -0.298 1.00 0.00 H new ATOM 0 HB2 TYR A 3 26.487 -4.636 -1.587 1.00 0.00 H new ATOM 0 HB3 TYR A 3 24.933 -3.873 -1.858 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.602 -3.339 -2.383 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.652 -2.357 -3.647 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.521 -2.141 -4.320 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.569 -1.161 -5.587 1.00 0.00 H new ATOM 0 HH TYR A 3 27.380 -0.534 -6.684 1.00 0.00 H new ATOM 51 N ALA A 4 23.923 -1.997 0.126 1.00 0.00 N ATOM 52 CA ALA A 4 22.902 -0.955 0.224 1.00 0.00 C ATOM 53 C ALA A 4 23.371 0.173 1.142 1.00 0.00 C ATOM 54 O ALA A 4 23.236 1.352 0.810 1.00 0.00 O ATOM 55 CB ALA A 4 21.589 -1.539 0.729 1.00 0.00 C ATOM 0 H ALA A 4 23.612 -2.921 0.426 1.00 0.00 H new ATOM 0 HA ALA A 4 22.737 -0.543 -0.772 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.841 -0.749 0.796 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.244 -2.308 0.039 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.741 -1.978 1.715 1.00 0.00 H new ATOM 61 N GLN A 5 23.941 -0.203 2.291 1.00 0.00 N ATOM 62 CA GLN A 5 24.454 0.770 3.254 1.00 0.00 C ATOM 63 C GLN A 5 25.726 1.433 2.727 1.00 0.00 C ATOM 64 O GLN A 5 25.966 2.615 2.976 1.00 0.00 O ATOM 65 CB GLN A 5 24.735 0.096 4.600 1.00 0.00 C ATOM 66 CG GLN A 5 23.485 -0.155 5.430 1.00 0.00 C ATOM 67 CD GLN A 5 23.784 -0.297 6.912 1.00 0.00 C ATOM 68 OE1 GLN A 5 24.709 -1.008 7.305 1.00 0.00 O ATOM 69 NE2 GLN A 5 22.998 0.379 7.745 1.00 0.00 N ATOM 0 H GLN A 5 24.058 -1.176 2.575 1.00 0.00 H new ATOM 0 HA GLN A 5 23.694 1.538 3.396 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.240 -0.854 4.423 1.00 0.00 H new ATOM 0 HB3 GLN A 5 25.422 0.720 5.172 1.00 0.00 H new ATOM 0 HG2 GLN A 5 22.785 0.667 5.282 1.00 0.00 H new ATOM 0 HG3 GLN A 5 22.994 -1.061 5.074 1.00 0.00 H new ATOM 0 HE21 GLN A 5 22.242 0.957 7.377 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.151 0.320 8.752 1.00 0.00 H new ATOM 78 N TRP A 6 26.532 0.663 1.988 1.00 0.00 N ATOM 79 CA TRP A 6 27.776 1.170 1.409 1.00 0.00 C ATOM 80 C TRP A 6 27.495 2.360 0.490 1.00 0.00 C ATOM 81 O TRP A 6 28.172 3.387 0.570 1.00 0.00 O ATOM 82 CB TRP A 6 28.494 0.057 0.637 1.00 0.00 C ATOM 83 CG TRP A 6 29.803 0.485 0.044 1.00 0.00 C ATOM 84 CD1 TRP A 6 30.958 0.765 0.717 1.00 0.00 C ATOM 85 CD2 TRP A 6 30.091 0.685 -1.345 1.00 0.00 C ATOM 86 NE1 TRP A 6 31.943 1.129 -0.168 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.436 1.087 -1.439 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.342 0.562 -2.518 1.00 0.00 C ATOM 89 CZ2 TRP A 6 32.045 1.367 -2.661 1.00 0.00 C ATOM 90 CZ3 TRP A 6 29.949 0.840 -3.728 1.00 0.00 C ATOM 91 CH2 TRP A 6 31.289 1.238 -3.789 1.00 0.00 C ATOM 0 H TRP A 6 26.342 -0.317 1.778 1.00 0.00 H new ATOM 0 HA TRP A 6 28.423 1.507 2.219 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.666 -0.785 1.307 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.842 -0.299 -0.161 1.00 0.00 H new ATOM 0 HD1 TRP A 6 31.079 0.708 1.789 1.00 0.00 H new ATOM 0 HE1 TRP A 6 32.897 1.389 0.081 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.307 0.255 -2.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 33.079 1.675 -2.713 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.380 0.749 -4.641 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.734 1.448 -4.750 1.00 0.00 H new ATOM 102 N LEU A 7 26.482 2.217 -0.370 1.00 0.00 N ATOM 103 CA LEU A 7 26.096 3.285 -1.291 1.00 0.00 C ATOM 104 C LEU A 7 25.557 4.488 -0.517 1.00 0.00 C ATOM 105 O LEU A 7 25.841 5.636 -0.863 1.00 0.00 O ATOM 106 CB LEU A 7 25.035 2.787 -2.279 1.00 0.00 C ATOM 107 CG LEU A 7 25.511 1.725 -3.278 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.332 1.168 -4.061 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.558 2.299 -4.228 1.00 0.00 C ATOM 0 H LEU A 7 25.916 1.372 -0.446 1.00 0.00 H new ATOM 0 HA LEU A 7 26.982 3.589 -1.849 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.199 2.378 -1.712 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.654 3.642 -2.838 1.00 0.00 H new ATOM 0 HG LEU A 7 25.973 0.913 -2.716 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.686 0.416 -4.766 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.620 0.713 -3.372 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.844 1.975 -4.607 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.879 1.526 -4.926 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.128 3.133 -4.783 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.416 2.649 -3.655 1.00 0.00 H new ATOM 121 N ALA A 8 24.785 4.211 0.539 1.00 0.00 N ATOM 122 CA ALA A 8 24.210 5.264 1.378 1.00 0.00 C ATOM 123 C ALA A 8 25.300 6.052 2.108 1.00 0.00 C ATOM 124 O ALA A 8 25.113 7.228 2.428 1.00 0.00 O ATOM 125 CB ALA A 8 23.227 4.671 2.373 1.00 0.00 C ATOM 0 H ALA A 8 24.544 3.264 0.832 1.00 0.00 H new ATOM 0 HA ALA A 8 23.677 5.957 0.727 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.808 5.467 2.989 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.424 4.168 1.835 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.743 3.952 3.010 1.00 0.00 H new ATOM 131 N ASP A 9 26.440 5.401 2.360 1.00 0.00 N ATOM 132 CA ASP A 9 27.563 6.045 3.042 1.00 0.00 C ATOM 133 C ASP A 9 28.385 6.916 2.079 1.00 0.00 C ATOM 134 O ASP A 9 29.381 7.521 2.484 1.00 0.00 O ATOM 135 CB ASP A 9 28.466 4.986 3.687 1.00 0.00 C ATOM 136 CG ASP A 9 29.122 5.482 4.962 1.00 0.00 C ATOM 137 OD1 ASP A 9 28.451 5.477 6.015 1.00 0.00 O ATOM 138 OD2 ASP A 9 30.307 5.873 4.908 1.00 0.00 O ATOM 0 H ASP A 9 26.608 4.429 2.101 1.00 0.00 H new ATOM 0 HA ASP A 9 27.153 6.694 3.816 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.877 4.096 3.908 1.00 0.00 H new ATOM 0 HB3 ASP A 9 29.238 4.689 2.977 1.00 0.00 H new ATOM 143 N GLY A 10 27.962 6.982 0.810 1.00 0.00 N ATOM 144 CA GLY A 10 28.669 7.784 -0.175 1.00 0.00 C ATOM 145 C GLY A 10 29.399 6.956 -1.226 1.00 0.00 C ATOM 146 O GLY A 10 30.217 7.497 -1.973 1.00 0.00 O ATOM 0 H GLY A 10 27.142 6.493 0.452 1.00 0.00 H new ATOM 0 HA2 GLY A 10 27.958 8.443 -0.673 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.389 8.422 0.337 1.00 0.00 H new ATOM 150 N GLY A 11 29.110 5.647 -1.294 1.00 0.00 N ATOM 151 CA GLY A 11 29.762 4.786 -2.270 1.00 0.00 C ATOM 152 C GLY A 11 31.277 4.845 -2.171 1.00 0.00 C ATOM 153 O GLY A 11 31.819 4.870 -1.070 1.00 0.00 O ATOM 0 H GLY A 11 28.437 5.175 -0.690 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.430 3.758 -2.123 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.454 5.080 -3.273 1.00 0.00 H new ATOM 157 N PRO A 12 31.997 4.868 -3.312 1.00 0.00 N ATOM 158 CA PRO A 12 33.469 4.932 -3.319 1.00 0.00 C ATOM 159 C PRO A 12 34.022 6.055 -2.434 1.00 0.00 C ATOM 160 O PRO A 12 35.074 5.900 -1.812 1.00 0.00 O ATOM 161 CB PRO A 12 33.802 5.210 -4.791 1.00 0.00 C ATOM 162 CG PRO A 12 32.653 4.649 -5.552 1.00 0.00 C ATOM 163 CD PRO A 12 31.441 4.834 -4.680 1.00 0.00 C ATOM 0 HA PRO A 12 33.911 4.018 -2.923 1.00 0.00 H new ATOM 0 HB2 PRO A 12 33.916 6.278 -4.976 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.739 4.735 -5.081 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.529 5.163 -6.505 1.00 0.00 H new ATOM 0 HG3 PRO A 12 32.813 3.595 -5.777 1.00 0.00 H new ATOM 0 HD2 PRO A 12 30.912 5.756 -4.920 1.00 0.00 H new ATOM 0 HD3 PRO A 12 30.730 4.017 -4.803 1.00 0.00 H new ATOM 171 N SER A 13 33.309 7.186 -2.387 1.00 0.00 N ATOM 172 CA SER A 13 33.730 8.339 -1.586 1.00 0.00 C ATOM 173 C SER A 13 33.675 8.048 -0.081 1.00 0.00 C ATOM 174 O SER A 13 34.415 8.657 0.694 1.00 0.00 O ATOM 175 CB SER A 13 32.858 9.555 -1.909 1.00 0.00 C ATOM 176 OG SER A 13 33.438 10.749 -1.409 1.00 0.00 O ATOM 0 H SER A 13 32.436 7.327 -2.896 1.00 0.00 H new ATOM 0 HA SER A 13 34.767 8.550 -1.846 1.00 0.00 H new ATOM 0 HB2 SER A 13 32.727 9.635 -2.988 1.00 0.00 H new ATOM 0 HB3 SER A 13 31.867 9.420 -1.476 1.00 0.00 H new ATOM 0 HG SER A 13 32.862 11.510 -1.630 1.00 0.00 H new ATOM 182 N SER A 14 32.798 7.123 0.328 1.00 0.00 N ATOM 183 CA SER A 14 32.651 6.758 1.738 1.00 0.00 C ATOM 184 C SER A 14 34.004 6.464 2.392 1.00 0.00 C ATOM 185 O SER A 14 34.233 6.829 3.546 1.00 0.00 O ATOM 186 CB SER A 14 31.731 5.542 1.874 1.00 0.00 C ATOM 187 OG SER A 14 32.355 4.365 1.389 1.00 0.00 O ATOM 0 H SER A 14 32.178 6.613 -0.302 1.00 0.00 H new ATOM 0 HA SER A 14 32.208 7.610 2.255 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.457 5.406 2.920 1.00 0.00 H new ATOM 0 HB3 SER A 14 30.807 5.719 1.323 1.00 0.00 H new ATOM 0 HG SER A 14 32.076 4.204 0.463 1.00 0.00 H new ATOM 193 N GLY A 15 34.893 5.801 1.647 1.00 0.00 N ATOM 194 CA GLY A 15 36.208 5.467 2.170 1.00 0.00 C ATOM 195 C GLY A 15 36.306 4.029 2.655 1.00 0.00 C ATOM 196 O GLY A 15 37.158 3.709 3.484 1.00 0.00 O ATOM 0 H GLY A 15 34.723 5.490 0.690 1.00 0.00 H new ATOM 0 HA2 GLY A 15 36.955 5.635 1.394 1.00 0.00 H new ATOM 0 HA3 GLY A 15 36.447 6.140 2.994 1.00 0.00 H new ATOM 200 N ARG A 16 35.433 3.161 2.137 1.00 0.00 N ATOM 201 CA ARG A 16 35.427 1.751 2.520 1.00 0.00 C ATOM 202 C ARG A 16 35.240 0.860 1.291 1.00 0.00 C ATOM 203 O ARG A 16 34.683 1.296 0.282 1.00 0.00 O ATOM 204 CB ARG A 16 34.322 1.467 3.552 1.00 0.00 C ATOM 205 CG ARG A 16 33.144 2.435 3.500 1.00 0.00 C ATOM 206 CD ARG A 16 32.731 2.893 4.891 1.00 0.00 C ATOM 207 NE ARG A 16 31.356 2.508 5.215 1.00 0.00 N ATOM 208 CZ ARG A 16 30.715 2.890 6.323 1.00 0.00 C ATOM 209 NH1 ARG A 16 31.315 3.675 7.216 1.00 0.00 N ATOM 210 NH2 ARG A 16 29.467 2.486 6.539 1.00 0.00 N ATOM 0 H ARG A 16 34.721 3.412 1.451 1.00 0.00 H new ATOM 0 HA ARG A 16 36.391 1.523 2.975 1.00 0.00 H new ATOM 0 HB2 ARG A 16 33.950 0.454 3.398 1.00 0.00 H new ATOM 0 HB3 ARG A 16 34.758 1.499 4.550 1.00 0.00 H new ATOM 0 HG2 ARG A 16 33.412 3.302 2.896 1.00 0.00 H new ATOM 0 HG3 ARG A 16 32.298 1.953 3.009 1.00 0.00 H new ATOM 0 HD2 ARG A 16 33.410 2.465 5.629 1.00 0.00 H new ATOM 0 HD3 ARG A 16 32.829 3.977 4.959 1.00 0.00 H new ATOM 0 HE ARG A 16 30.857 1.912 4.555 1.00 0.00 H new ATOM 0 HH11 ARG A 16 32.272 3.990 7.057 1.00 0.00 H new ATOM 0 HH12 ARG A 16 30.817 3.961 8.059 1.00 0.00 H new ATOM 0 HH21 ARG A 16 29.001 1.885 5.859 1.00 0.00 H new ATOM 0 HH22 ARG A 16 28.976 2.777 7.384 1.00 0.00 H new ATOM 224 N PRO A 17 35.709 -0.403 1.353 1.00 0.00 N ATOM 225 CA PRO A 17 35.590 -1.346 0.233 1.00 0.00 C ATOM 226 C PRO A 17 34.162 -1.865 0.051 1.00 0.00 C ATOM 227 O PRO A 17 33.475 -2.168 1.029 1.00 0.00 O ATOM 228 CB PRO A 17 36.527 -2.485 0.637 1.00 0.00 C ATOM 229 CG PRO A 17 36.533 -2.457 2.126 1.00 0.00 C ATOM 230 CD PRO A 17 36.395 -1.009 2.514 1.00 0.00 C ATOM 0 HA PRO A 17 35.842 -0.882 -0.721 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.171 -3.444 0.260 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.529 -2.336 0.234 1.00 0.00 H new ATOM 0 HG2 PRO A 17 35.712 -3.049 2.531 1.00 0.00 H new ATOM 0 HG3 PRO A 17 37.457 -2.880 2.521 1.00 0.00 H new ATOM 0 HD2 PRO A 17 35.814 -0.892 3.429 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.366 -0.547 2.692 1.00 0.00 H new ATOM 238 N PRO A 18 33.693 -1.974 -1.210 1.00 0.00 N ATOM 239 CA PRO A 18 32.340 -2.462 -1.509 1.00 0.00 C ATOM 240 C PRO A 18 32.159 -3.933 -1.126 1.00 0.00 C ATOM 241 O PRO A 18 32.853 -4.806 -1.648 1.00 0.00 O ATOM 242 CB PRO A 18 32.216 -2.288 -3.032 1.00 0.00 C ATOM 243 CG PRO A 18 33.619 -2.251 -3.532 1.00 0.00 C ATOM 244 CD PRO A 18 34.440 -1.633 -2.436 1.00 0.00 C ATOM 0 HA PRO A 18 31.581 -1.920 -0.945 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.659 -3.112 -3.479 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.684 -1.370 -3.282 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.975 -3.254 -3.766 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.690 -1.665 -4.449 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.452 -2.039 -2.415 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.532 -0.554 -2.563 1.00 0.00 H new ATOM 252 N PRO A 19 31.219 -4.223 -0.201 1.00 0.00 N ATOM 253 CA PRO A 19 30.939 -5.593 0.258 1.00 0.00 C ATOM 254 C PRO A 19 30.743 -6.568 -0.902 1.00 0.00 C ATOM 255 O PRO A 19 30.181 -6.209 -1.940 1.00 0.00 O ATOM 256 CB PRO A 19 29.637 -5.438 1.052 1.00 0.00 C ATOM 257 CG PRO A 19 29.658 -4.031 1.537 1.00 0.00 C ATOM 258 CD PRO A 19 30.356 -3.233 0.469 1.00 0.00 C ATOM 0 HA PRO A 19 31.764 -6.006 0.838 1.00 0.00 H new ATOM 0 HB2 PRO A 19 28.766 -5.628 0.425 1.00 0.00 H new ATOM 0 HB3 PRO A 19 29.593 -6.143 1.882 1.00 0.00 H new ATOM 0 HG2 PRO A 19 28.646 -3.660 1.702 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.185 -3.954 2.488 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.645 -2.787 -0.226 1.00 0.00 H new ATOM 0 HD3 PRO A 19 30.939 -2.417 0.896 1.00 0.00 H new