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) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -67:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 24.830 -5.428 2.748 1.00 0.00 N ATOM 21 CA ALA A 2 25.889 -4.479 3.102 1.00 0.00 C ATOM 22 C ALA A 2 26.112 -3.440 2.001 1.00 0.00 C ATOM 23 O ALA A 2 26.409 -2.281 2.290 1.00 0.00 O ATOM 24 CB ALA A 2 27.189 -5.216 3.404 1.00 0.00 C ATOM 0 HA ALA A 2 25.565 -3.949 3.998 1.00 0.00 H new ATOM 0 HB1 ALA A 2 27.964 -4.495 3.665 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.034 -5.900 4.238 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.500 -5.781 2.525 1.00 0.00 H new ATOM 30 N TYR A 3 25.967 -3.862 0.740 1.00 0.00 N ATOM 31 CA TYR A 3 26.150 -2.964 -0.402 1.00 0.00 C ATOM 32 C TYR A 3 25.148 -1.809 -0.370 1.00 0.00 C ATOM 33 O TYR A 3 25.484 -0.682 -0.738 1.00 0.00 O ATOM 34 CB TYR A 3 26.019 -3.737 -1.718 1.00 0.00 C ATOM 35 CG TYR A 3 26.536 -2.979 -2.921 1.00 0.00 C ATOM 36 CD1 TYR A 3 27.900 -2.905 -3.188 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.663 -2.338 -3.790 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.374 -2.212 -4.286 1.00 0.00 C ATOM 39 CE2 TYR A 3 26.130 -1.645 -4.889 1.00 0.00 C ATOM 40 CZ TYR A 3 27.486 -1.584 -5.132 1.00 0.00 C ATOM 41 OH TYR A 3 27.954 -0.894 -6.226 1.00 0.00 O ATOM 0 H TYR A 3 25.724 -4.819 0.486 1.00 0.00 H new ATOM 0 HA TYR A 3 27.153 -2.544 -0.334 1.00 0.00 H new ATOM 0 HB2 TYR A 3 26.561 -4.679 -1.632 1.00 0.00 H new ATOM 0 HB3 TYR A 3 24.970 -3.987 -1.880 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.599 -3.397 -2.527 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.600 -2.382 -3.603 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.435 -2.163 -4.480 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.437 -1.153 -5.555 1.00 0.00 H new ATOM 0 HH TYR A 3 27.199 -0.511 -6.719 1.00 0.00 H new ATOM 51 N ALA A 4 23.921 -2.093 0.079 1.00 0.00 N ATOM 52 CA ALA A 4 22.878 -1.071 0.166 1.00 0.00 C ATOM 53 C ALA A 4 23.322 0.086 1.060 1.00 0.00 C ATOM 54 O ALA A 4 23.221 1.253 0.675 1.00 0.00 O ATOM 55 CB ALA A 4 21.579 -1.676 0.685 1.00 0.00 C ATOM 0 H ALA A 4 23.628 -3.020 0.387 1.00 0.00 H new ATOM 0 HA ALA A 4 22.703 -0.679 -0.836 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.815 -0.901 0.743 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.248 -2.463 0.007 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.745 -2.097 1.676 1.00 0.00 H new ATOM 61 N GLN A 5 23.828 -0.249 2.251 1.00 0.00 N ATOM 62 CA GLN A 5 24.305 0.758 3.198 1.00 0.00 C ATOM 63 C GLN A 5 25.606 1.395 2.707 1.00 0.00 C ATOM 64 O GLN A 5 25.854 2.577 2.949 1.00 0.00 O ATOM 65 CB GLN A 5 24.518 0.136 4.582 1.00 0.00 C ATOM 66 CG GLN A 5 23.376 0.404 5.549 1.00 0.00 C ATOM 67 CD GLN A 5 23.758 0.129 6.992 1.00 0.00 C ATOM 68 OE1 GLN A 5 24.474 0.914 7.614 1.00 0.00 O ATOM 69 NE2 GLN A 5 23.284 -0.989 7.533 1.00 0.00 N ATOM 0 H GLN A 5 23.917 -1.210 2.580 1.00 0.00 H new ATOM 0 HA GLN A 5 23.545 1.535 3.273 1.00 0.00 H new ATOM 0 HB2 GLN A 5 24.645 -0.941 4.472 1.00 0.00 H new ATOM 0 HB3 GLN A 5 25.443 0.525 5.008 1.00 0.00 H new ATOM 0 HG2 GLN A 5 23.059 1.442 5.452 1.00 0.00 H new ATOM 0 HG3 GLN A 5 22.522 -0.217 5.278 1.00 0.00 H new ATOM 0 HE21 GLN A 5 22.694 -1.612 6.982 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.511 -1.224 8.499 1.00 0.00 H new ATOM 78 N TRP A 6 26.425 0.603 2.009 1.00 0.00 N ATOM 79 CA TRP A 6 27.698 1.082 1.470 1.00 0.00 C ATOM 80 C TRP A 6 27.477 2.270 0.530 1.00 0.00 C ATOM 81 O TRP A 6 28.182 3.277 0.620 1.00 0.00 O ATOM 82 CB TRP A 6 28.416 -0.056 0.733 1.00 0.00 C ATOM 83 CG TRP A 6 29.747 0.337 0.162 1.00 0.00 C ATOM 84 CD1 TRP A 6 30.897 0.590 0.853 1.00 0.00 C ATOM 85 CD2 TRP A 6 30.062 0.523 -1.223 1.00 0.00 C ATOM 86 NE1 TRP A 6 31.904 0.925 -0.018 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.417 0.891 -1.297 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.330 0.415 -2.406 1.00 0.00 C ATOM 89 CZ2 TRP A 6 32.053 1.151 -2.509 1.00 0.00 C ATOM 90 CZ3 TRP A 6 29.963 0.673 -3.608 1.00 0.00 C ATOM 91 CH2 TRP A 6 31.314 1.036 -3.648 1.00 0.00 C ATOM 0 H TRP A 6 26.227 -0.376 1.804 1.00 0.00 H new ATOM 0 HA TRP A 6 28.322 1.417 2.299 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.558 -0.889 1.421 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.777 -0.414 -0.074 1.00 0.00 H new ATOM 0 HD1 TRP A 6 30.999 0.535 1.927 1.00 0.00 H new ATOM 0 HE1 TRP A 6 32.861 1.161 0.245 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.287 0.135 -2.383 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 33.095 1.434 -2.544 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.406 0.593 -4.530 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.781 1.229 -4.602 1.00 0.00 H new ATOM 102 N LEU A 7 26.485 2.151 -0.356 1.00 0.00 N ATOM 103 CA LEU A 7 26.160 3.221 -1.299 1.00 0.00 C ATOM 104 C LEU A 7 25.635 4.450 -0.558 1.00 0.00 C ATOM 105 O LEU A 7 25.993 5.583 -0.887 1.00 0.00 O ATOM 106 CB LEU A 7 25.112 2.748 -2.314 1.00 0.00 C ATOM 107 CG LEU A 7 25.593 1.702 -3.326 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.427 1.201 -4.164 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.690 2.268 -4.222 1.00 0.00 C ATOM 0 H LEU A 7 25.894 1.324 -0.439 1.00 0.00 H new ATOM 0 HA LEU A 7 27.074 3.488 -1.830 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.264 2.335 -1.768 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.746 3.616 -2.862 1.00 0.00 H new ATOM 0 HG LEU A 7 26.012 0.862 -2.771 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.784 0.459 -4.878 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.679 0.748 -3.513 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.980 2.037 -4.702 1.00 0.00 H new ATOM 0 HD21 LEU A 7 27.012 1.504 -4.930 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.306 3.130 -4.768 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.538 2.575 -3.609 1.00 0.00 H new ATOM 121 N ALA A 8 24.786 4.215 0.449 1.00 0.00 N ATOM 122 CA ALA A 8 24.209 5.296 1.248 1.00 0.00 C ATOM 123 C ALA A 8 25.284 6.054 2.031 1.00 0.00 C ATOM 124 O ALA A 8 25.132 7.246 2.305 1.00 0.00 O ATOM 125 CB ALA A 8 23.152 4.749 2.195 1.00 0.00 C ATOM 0 H ALA A 8 24.484 3.282 0.729 1.00 0.00 H new ATOM 0 HA ALA A 8 23.740 6.001 0.561 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.732 5.566 2.782 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.359 4.272 1.619 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.606 4.017 2.863 1.00 0.00 H new ATOM 131 N ASP A 9 26.371 5.359 2.384 1.00 0.00 N ATOM 132 CA ASP A 9 27.471 5.971 3.130 1.00 0.00 C ATOM 133 C ASP A 9 28.360 6.841 2.228 1.00 0.00 C ATOM 134 O ASP A 9 29.291 7.487 2.714 1.00 0.00 O ATOM 135 CB ASP A 9 28.315 4.887 3.808 1.00 0.00 C ATOM 136 CG ASP A 9 29.032 5.398 5.044 1.00 0.00 C ATOM 137 OD1 ASP A 9 28.369 5.570 6.088 1.00 0.00 O ATOM 138 OD2 ASP A 9 30.259 5.625 4.967 1.00 0.00 O ATOM 0 H ASP A 9 26.511 4.373 2.164 1.00 0.00 H new ATOM 0 HA ASP A 9 27.033 6.620 3.889 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.673 4.051 4.084 1.00 0.00 H new ATOM 0 HB3 ASP A 9 29.049 4.505 3.098 1.00 0.00 H new ATOM 143 N GLY A 10 28.067 6.865 0.922 1.00 0.00 N ATOM 144 CA GLY A 10 28.850 7.668 -0.006 1.00 0.00 C ATOM 145 C GLY A 10 29.573 6.850 -1.070 1.00 0.00 C ATOM 146 O GLY A 10 30.296 7.416 -1.892 1.00 0.00 O ATOM 0 H GLY A 10 27.302 6.343 0.495 1.00 0.00 H new ATOM 0 HA2 GLY A 10 28.191 8.384 -0.497 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.584 8.244 0.557 1.00 0.00 H new ATOM 150 N GLY A 11 29.389 5.522 -1.064 1.00 0.00 N ATOM 151 CA GLY A 11 30.044 4.672 -2.045 1.00 0.00 C ATOM 152 C GLY A 11 31.558 4.806 -2.008 1.00 0.00 C ATOM 153 O GLY A 11 32.138 4.939 -0.930 1.00 0.00 O ATOM 0 H GLY A 11 28.798 5.026 -0.396 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.769 3.633 -1.863 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.683 4.927 -3.042 1.00 0.00 H new ATOM 157 N PRO A 12 32.233 4.776 -3.177 1.00 0.00 N ATOM 158 CA PRO A 12 33.698 4.902 -3.254 1.00 0.00 C ATOM 159 C PRO A 12 34.238 6.113 -2.485 1.00 0.00 C ATOM 160 O PRO A 12 35.314 6.047 -1.889 1.00 0.00 O ATOM 161 CB PRO A 12 33.958 5.076 -4.755 1.00 0.00 C ATOM 162 CG PRO A 12 32.806 4.410 -5.420 1.00 0.00 C ATOM 163 CD PRO A 12 31.624 4.611 -4.513 1.00 0.00 C ATOM 0 HA PRO A 12 34.196 4.041 -2.807 1.00 0.00 H new ATOM 0 HB2 PRO A 12 34.016 6.130 -5.027 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.903 4.618 -5.048 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.620 4.843 -6.403 1.00 0.00 H new ATOM 0 HG3 PRO A 12 33.004 3.349 -5.572 1.00 0.00 H new ATOM 0 HD2 PRO A 12 31.044 5.488 -4.800 1.00 0.00 H new ATOM 0 HD3 PRO A 12 30.947 3.757 -4.542 1.00 0.00 H new ATOM 171 N SER A 13 33.487 7.220 -2.513 1.00 0.00 N ATOM 172 CA SER A 13 33.890 8.452 -1.831 1.00 0.00 C ATOM 173 C SER A 13 33.983 8.267 -0.313 1.00 0.00 C ATOM 174 O SER A 13 34.824 8.890 0.338 1.00 0.00 O ATOM 175 CB SER A 13 32.908 9.583 -2.153 1.00 0.00 C ATOM 176 OG SER A 13 32.781 9.765 -3.553 1.00 0.00 O ATOM 0 H SER A 13 32.595 7.286 -3.003 1.00 0.00 H new ATOM 0 HA SER A 13 34.883 8.712 -2.197 1.00 0.00 H new ATOM 0 HB2 SER A 13 31.933 9.356 -1.723 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.251 10.509 -1.692 1.00 0.00 H new ATOM 0 HG SER A 13 32.148 10.491 -3.732 1.00 0.00 H new ATOM 182 N SER A 14 33.117 7.416 0.246 1.00 0.00 N ATOM 183 CA SER A 14 33.105 7.156 1.686 1.00 0.00 C ATOM 184 C SER A 14 34.476 6.701 2.195 1.00 0.00 C ATOM 185 O SER A 14 34.839 6.973 3.341 1.00 0.00 O ATOM 186 CB SER A 14 32.047 6.102 2.030 1.00 0.00 C ATOM 187 OG SER A 14 32.500 4.790 1.731 1.00 0.00 O ATOM 0 H SER A 14 32.415 6.895 -0.279 1.00 0.00 H new ATOM 0 HA SER A 14 32.857 8.094 2.183 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.797 6.169 3.089 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.133 6.308 1.473 1.00 0.00 H new ATOM 0 HG SER A 14 32.596 4.690 0.761 1.00 0.00 H new ATOM 193 N GLY A 15 35.226 5.998 1.343 1.00 0.00 N ATOM 194 CA GLY A 15 36.540 5.507 1.730 1.00 0.00 C ATOM 195 C GLY A 15 36.498 4.080 2.254 1.00 0.00 C ATOM 196 O GLY A 15 37.440 3.627 2.907 1.00 0.00 O ATOM 0 H GLY A 15 34.945 5.761 0.392 1.00 0.00 H new ATOM 0 HA2 GLY A 15 37.210 5.556 0.871 1.00 0.00 H new ATOM 0 HA3 GLY A 15 36.957 6.160 2.497 1.00 0.00 H new ATOM 200 N ARG A 16 35.404 3.371 1.964 1.00 0.00 N ATOM 201 CA ARG A 16 35.233 1.990 2.402 1.00 0.00 C ATOM 202 C ARG A 16 35.127 1.059 1.192 1.00 0.00 C ATOM 203 O ARG A 16 34.590 1.453 0.155 1.00 0.00 O ATOM 204 CB ARG A 16 33.974 1.876 3.271 1.00 0.00 C ATOM 205 CG ARG A 16 33.964 0.669 4.193 1.00 0.00 C ATOM 206 CD ARG A 16 33.180 0.947 5.467 1.00 0.00 C ATOM 207 NE ARG A 16 31.738 1.020 5.222 1.00 0.00 N ATOM 208 CZ ARG A 16 30.905 -0.023 5.316 1.00 0.00 C ATOM 209 NH1 ARG A 16 31.363 -1.231 5.638 1.00 0.00 N ATOM 210 NH2 ARG A 16 29.608 0.145 5.082 1.00 0.00 N ATOM 0 H ARG A 16 34.620 3.737 1.424 1.00 0.00 H new ATOM 0 HA ARG A 16 36.101 1.694 2.991 1.00 0.00 H new ATOM 0 HB2 ARG A 16 33.878 2.780 3.872 1.00 0.00 H new ATOM 0 HB3 ARG A 16 33.100 1.831 2.621 1.00 0.00 H new ATOM 0 HG2 ARG A 16 33.526 -0.183 3.674 1.00 0.00 H new ATOM 0 HG3 ARG A 16 34.988 0.395 4.447 1.00 0.00 H new ATOM 0 HD2 ARG A 16 33.384 0.163 6.196 1.00 0.00 H new ATOM 0 HD3 ARG A 16 33.521 1.885 5.904 1.00 0.00 H new ATOM 0 HE ARG A 16 31.343 1.924 4.963 1.00 0.00 H new ATOM 0 HH11 ARG A 16 32.358 -1.368 5.816 1.00 0.00 H new ATOM 0 HH12 ARG A 16 30.719 -2.019 5.707 1.00 0.00 H new ATOM 0 HH21 ARG A 16 29.250 1.067 4.832 1.00 0.00 H new ATOM 0 HH22 ARG A 16 28.970 -0.648 5.153 1.00 0.00 H new ATOM 224 N PRO A 17 35.635 -0.190 1.291 1.00 0.00 N ATOM 225 CA PRO A 17 35.572 -1.144 0.180 1.00 0.00 C ATOM 226 C PRO A 17 34.172 -1.734 0.002 1.00 0.00 C ATOM 227 O PRO A 17 33.479 -2.009 0.983 1.00 0.00 O ATOM 228 CB PRO A 17 36.566 -2.231 0.591 1.00 0.00 C ATOM 229 CG PRO A 17 36.584 -2.194 2.081 1.00 0.00 C ATOM 230 CD PRO A 17 36.301 -0.768 2.479 1.00 0.00 C ATOM 0 HA PRO A 17 35.805 -0.676 -0.776 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.255 -3.209 0.224 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.556 -2.036 0.179 1.00 0.00 H new ATOM 0 HG2 PRO A 17 35.834 -2.868 2.495 1.00 0.00 H new ATOM 0 HG3 PRO A 17 37.551 -2.519 2.465 1.00 0.00 H new ATOM 0 HD2 PRO A 17 35.660 -0.719 3.359 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.218 -0.232 2.723 1.00 0.00 H new ATOM 238 N PRO A 18 33.734 -1.936 -1.259 1.00 0.00 N ATOM 239 CA PRO A 18 32.407 -2.497 -1.557 1.00 0.00 C ATOM 240 C PRO A 18 32.248 -3.920 -1.011 1.00 0.00 C ATOM 241 O PRO A 18 32.936 -4.841 -1.456 1.00 0.00 O ATOM 242 CB PRO A 18 32.349 -2.501 -3.098 1.00 0.00 C ATOM 243 CG PRO A 18 33.772 -2.427 -3.539 1.00 0.00 C ATOM 244 CD PRO A 18 34.493 -1.635 -2.487 1.00 0.00 C ATOM 0 HA PRO A 18 31.607 -1.919 -1.094 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.866 -3.404 -3.472 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.775 -1.654 -3.473 1.00 0.00 H new ATOM 0 HG2 PRO A 18 34.201 -3.424 -3.639 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.854 -1.946 -4.514 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.536 -1.938 -2.400 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.488 -0.568 -2.712 1.00 0.00 H new ATOM 252 N PRO A 19 31.338 -4.117 -0.032 1.00 0.00 N ATOM 253 CA PRO A 19 31.093 -5.434 0.578 1.00 0.00 C ATOM 254 C PRO A 19 30.700 -6.498 -0.449 1.00 0.00 C ATOM 255 O PRO A 19 30.418 -6.184 -1.607 1.00 0.00 O ATOM 256 CB PRO A 19 29.922 -5.179 1.539 1.00 0.00 C ATOM 257 CG PRO A 19 29.962 -3.717 1.814 1.00 0.00 C ATOM 258 CD PRO A 19 30.484 -3.073 0.561 1.00 0.00 C ATOM 0 HA PRO A 19 31.991 -5.819 1.062 1.00 0.00 H new ATOM 0 HB2 PRO A 19 28.972 -5.471 1.090 1.00 0.00 H new ATOM 0 HB3 PRO A 19 30.032 -5.757 2.457 1.00 0.00 H new ATOM 0 HG2 PRO A 19 28.970 -3.340 2.062 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.608 -3.498 2.664 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.674 -2.787 -0.111 1.00 0.00 H new ATOM 0 HD3 PRO A 19 31.050 -2.168 0.781 1.00 0.00 H new