USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.26 X(o=-0.26,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 41 N PRO A 3 28.614 2.668 4.937 1.00 0.00 N ATOM 42 CA PRO A 3 28.055 1.423 4.390 1.00 0.00 C ATOM 43 C PRO A 3 26.583 1.562 4.001 1.00 0.00 C ATOM 44 O PRO A 3 25.728 1.808 4.855 1.00 0.00 O ATOM 45 CB PRO A 3 28.205 0.414 5.535 1.00 0.00 C ATOM 46 CG PRO A 3 28.448 1.230 6.759 1.00 0.00 C ATOM 47 CD PRO A 3 29.143 2.477 6.296 1.00 0.00 C ATOM 0 HA PRO A 3 28.568 1.127 3.475 1.00 0.00 H new ATOM 0 HB2 PRO A 3 27.307 -0.194 5.641 1.00 0.00 H new ATOM 0 HB3 PRO A 3 29.033 -0.270 5.349 1.00 0.00 H new ATOM 0 HG2 PRO A 3 27.510 1.470 7.260 1.00 0.00 H new ATOM 0 HG3 PRO A 3 29.062 0.685 7.476 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.917 3.327 6.940 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.226 2.358 6.294 1.00 0.00 H new ATOM 55 N PRO A 4 26.265 1.405 2.700 1.00 0.00 N ATOM 56 CA PRO A 4 24.893 1.514 2.204 1.00 0.00 C ATOM 57 C PRO A 4 24.094 0.224 2.410 1.00 0.00 C ATOM 58 O PRO A 4 24.596 -0.874 2.165 1.00 0.00 O ATOM 59 CB PRO A 4 25.094 1.802 0.720 1.00 0.00 C ATOM 60 CG PRO A 4 26.382 1.134 0.374 1.00 0.00 C ATOM 61 CD PRO A 4 27.235 1.164 1.619 1.00 0.00 C ATOM 0 HA PRO A 4 24.318 2.278 2.728 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.271 1.406 0.125 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.140 2.874 0.528 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.210 0.108 0.047 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.878 1.651 -0.447 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.769 0.224 1.762 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.986 1.953 1.571 1.00 0.00 H new ATOM 69 N SER A 5 22.850 0.375 2.873 1.00 0.00 N ATOM 70 CA SER A 5 21.958 -0.763 3.124 1.00 0.00 C ATOM 71 C SER A 5 21.831 -1.675 1.900 1.00 0.00 C ATOM 72 O SER A 5 21.988 -2.893 2.012 1.00 0.00 O ATOM 73 CB SER A 5 20.570 -0.266 3.546 1.00 0.00 C ATOM 74 OG SER A 5 20.617 0.380 4.808 1.00 0.00 O ATOM 0 H SER A 5 22.434 1.282 3.083 1.00 0.00 H new ATOM 0 HA SER A 5 22.399 -1.348 3.931 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.185 0.424 2.796 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.878 -1.107 3.591 1.00 0.00 H new ATOM 0 HG SER A 5 19.719 0.688 5.051 1.00 0.00 H new ATOM 80 N ASP A 6 21.541 -1.081 0.737 1.00 0.00 N ATOM 81 CA ASP A 6 21.317 -1.845 -0.497 1.00 0.00 C ATOM 82 C ASP A 6 22.430 -2.872 -0.729 1.00 0.00 C ATOM 83 O ASP A 6 23.569 -2.671 -0.309 1.00 0.00 O ATOM 84 CB ASP A 6 21.224 -0.902 -1.705 1.00 0.00 C ATOM 85 CG ASP A 6 19.944 -0.085 -1.719 1.00 0.00 C ATOM 86 OD1 ASP A 6 19.048 -0.371 -0.901 1.00 0.00 O ATOM 87 OD2 ASP A 6 19.839 0.840 -2.551 1.00 0.00 O1- ATOM 0 H ASP A 6 21.456 -0.071 0.624 1.00 0.00 H new ATOM 0 HA ASP A 6 20.374 -2.380 -0.384 1.00 0.00 H new ATOM 0 HB2 ASP A 6 22.080 -0.227 -1.700 1.00 0.00 H new ATOM 0 HB3 ASP A 6 21.286 -1.487 -2.622 1.00 0.00 H new ATOM 105 N ALA A 8 23.705 -4.091 -3.722 1.00 0.00 N ATOM 106 CA ALA A 8 24.623 -3.789 -4.823 1.00 0.00 C ATOM 107 C ALA A 8 25.751 -2.853 -4.385 1.00 0.00 C ATOM 108 O ALA A 8 26.929 -3.202 -4.490 1.00 0.00 O ATOM 109 CB ALA A 8 23.861 -3.188 -5.997 1.00 0.00 C ATOM 0 HA ALA A 8 25.080 -4.728 -5.136 1.00 0.00 H new ATOM 0 HB1 ALA A 8 24.556 -2.969 -6.808 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.110 -3.897 -6.345 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.371 -2.267 -5.680 1.00 0.00 H new ATOM 115 N ALA A 9 25.388 -1.663 -3.900 1.00 0.00 N ATOM 116 CA ALA A 9 26.378 -0.649 -3.538 1.00 0.00 C ATOM 117 C ALA A 9 27.247 -1.100 -2.362 1.00 0.00 C ATOM 118 O ALA A 9 28.417 -0.723 -2.276 1.00 0.00 O ATOM 119 CB ALA A 9 25.706 0.681 -3.229 1.00 0.00 C ATOM 0 H ALA A 9 24.420 -1.380 -3.750 1.00 0.00 H new ATOM 0 HA ALA A 9 27.033 -0.513 -4.399 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.463 1.418 -2.963 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.158 1.024 -4.107 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.014 0.554 -2.396 1.00 0.00 H new ATOM 125 N TYR A 10 26.680 -1.914 -1.461 1.00 0.00 N ATOM 126 CA TYR A 10 27.425 -2.398 -0.296 1.00 0.00 C ATOM 127 C TYR A 10 28.657 -3.199 -0.734 1.00 0.00 C ATOM 128 O TYR A 10 29.691 -3.172 -0.064 1.00 0.00 O ATOM 129 CB TYR A 10 26.532 -3.253 0.610 1.00 0.00 C ATOM 130 CG TYR A 10 27.190 -3.649 1.914 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.169 -2.797 3.012 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.835 -4.872 2.046 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.772 -3.153 4.202 1.00 0.00 C ATOM 134 CE2 TYR A 10 28.439 -5.235 3.235 1.00 0.00 C ATOM 135 CZ TYR A 10 28.405 -4.371 4.309 1.00 0.00 C ATOM 136 OH TYR A 10 29.007 -4.729 5.493 1.00 0.00 O ATOM 0 H TYR A 10 25.718 -2.247 -1.517 1.00 0.00 H new ATOM 0 HA TYR A 10 27.758 -1.529 0.271 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.617 -2.702 0.828 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.241 -4.155 0.072 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.673 -1.841 2.933 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.865 -5.550 1.206 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.747 -2.479 5.045 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.935 -6.190 3.322 1.00 0.00 H new ATOM 0 HH TYR A 10 29.407 -5.619 5.401 1.00 0.00 H new ATOM 146 N ALA A 11 28.541 -3.900 -1.868 1.00 0.00 N ATOM 147 CA ALA A 11 29.649 -4.686 -2.407 1.00 0.00 C ATOM 148 C ALA A 11 30.793 -3.776 -2.842 1.00 0.00 C ATOM 149 O ALA A 11 31.936 -3.962 -2.421 1.00 0.00 O ATOM 150 CB ALA A 11 29.175 -5.543 -3.574 1.00 0.00 C ATOM 0 H ALA A 11 27.689 -3.937 -2.428 1.00 0.00 H new ATOM 0 HA ALA A 11 30.017 -5.345 -1.621 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.012 -6.122 -3.964 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.392 -6.221 -3.233 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.781 -4.900 -4.361 1.00 0.00 H new ATOM 156 N GLN A 12 30.473 -2.776 -3.671 1.00 0.00 N ATOM 157 CA GLN A 12 31.473 -1.817 -4.145 1.00 0.00 C ATOM 158 C GLN A 12 32.102 -1.080 -2.964 1.00 0.00 C ATOM 159 O GLN A 12 33.298 -0.786 -2.970 1.00 0.00 O ATOM 160 CB GLN A 12 30.842 -0.815 -5.116 1.00 0.00 C ATOM 161 CG GLN A 12 31.828 -0.222 -6.111 1.00 0.00 C ATOM 162 CD GLN A 12 32.440 -1.268 -7.027 1.00 0.00 C ATOM 163 OE1 GLN A 12 31.736 -1.925 -7.795 1.00 0.00 O ATOM 164 NE2 GLN A 12 33.757 -1.429 -6.951 1.00 0.00 N ATOM 0 H GLN A 12 29.531 -2.611 -4.026 1.00 0.00 H new ATOM 0 HA GLN A 12 32.252 -2.367 -4.673 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.040 -1.310 -5.664 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.386 -0.007 -4.544 1.00 0.00 H new ATOM 0 HG2 GLN A 12 31.320 0.530 -6.714 1.00 0.00 H new ATOM 0 HG3 GLN A 12 32.623 0.289 -5.568 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.303 -0.864 -6.301 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.222 -2.118 -7.543 1.00 0.00 H new ATOM 173 N TRP A 13 31.283 -0.805 -1.943 1.00 0.00 N ATOM 174 CA TRP A 13 31.745 -0.127 -0.733 1.00 0.00 C ATOM 175 C TRP A 13 32.911 -0.897 -0.113 1.00 0.00 C ATOM 176 O TRP A 13 33.944 -0.313 0.214 1.00 0.00 O ATOM 177 CB TRP A 13 30.588 -0.010 0.266 1.00 0.00 C ATOM 178 CG TRP A 13 30.944 0.683 1.545 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.069 2.026 1.751 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.209 0.058 2.803 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.400 2.273 3.062 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.491 1.079 3.729 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.235 -1.269 3.234 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.796 0.812 5.061 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.539 -1.535 4.555 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.816 -0.498 5.456 1.00 0.00 C ATOM 0 H TRP A 13 30.292 -1.044 -1.934 1.00 0.00 H new ATOM 0 HA TRP A 13 32.091 0.874 -0.991 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.767 0.528 -0.208 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.222 -1.010 0.498 1.00 0.00 H new ATOM 0 HD1 TRP A 13 30.928 2.784 0.995 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.553 3.194 3.472 1.00 0.00 H new ATOM 0 HE3 TRP A 13 31.021 -2.074 2.547 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 32.009 1.610 5.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.564 -2.558 4.899 1.00 0.00 H new ATOM 0 HH2 TRP A 13 32.050 -0.738 6.483 1.00 0.00 H new ATOM 197 N LEU A 14 32.740 -2.216 0.019 1.00 0.00 N ATOM 198 CA LEU A 14 33.781 -3.084 0.573 1.00 0.00 C ATOM 199 C LEU A 14 35.037 -3.039 -0.299 1.00 0.00 C ATOM 200 O LEU A 14 36.157 -2.989 0.210 1.00 0.00 O ATOM 201 CB LEU A 14 33.286 -4.533 0.663 1.00 0.00 C ATOM 202 CG LEU A 14 32.167 -4.799 1.675 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.594 -6.192 1.469 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.681 -4.642 3.099 1.00 0.00 C ATOM 0 H LEU A 14 31.887 -2.706 -0.251 1.00 0.00 H new ATOM 0 HA LEU A 14 34.020 -2.722 1.573 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.937 -4.839 -0.323 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.134 -5.171 0.913 1.00 0.00 H new ATOM 0 HG LEU A 14 31.376 -4.067 1.515 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.800 -6.370 2.194 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.189 -6.273 0.460 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.382 -6.933 1.605 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.870 -4.835 3.802 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.490 -5.351 3.274 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.051 -3.627 3.242 1.00 0.00 H new ATOM 216 N ALA A 15 34.829 -3.061 -1.620 1.00 0.00 N ATOM 217 CA ALA A 15 35.928 -3.028 -2.587 1.00 0.00 C ATOM 218 C ALA A 15 36.772 -1.757 -2.451 1.00 0.00 C ATOM 219 O ALA A 15 37.980 -1.784 -2.692 1.00 0.00 O ATOM 220 CB ALA A 15 35.381 -3.150 -4.004 1.00 0.00 C ATOM 0 H ALA A 15 33.902 -3.102 -2.045 1.00 0.00 H new ATOM 0 HA ALA A 15 36.579 -3.876 -2.376 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.206 -3.124 -4.716 1.00 0.00 H new ATOM 0 HB2 ALA A 15 34.842 -4.092 -4.106 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.703 -2.321 -4.205 1.00 0.00 H new ATOM 226 N ASP A 16 36.133 -0.649 -2.068 1.00 0.00 N ATOM 227 CA ASP A 16 36.833 0.627 -1.904 1.00 0.00 C ATOM 228 C ASP A 16 37.448 0.773 -0.503 1.00 0.00 C ATOM 229 O ASP A 16 37.931 1.849 -0.147 1.00 0.00 O ATOM 230 CB ASP A 16 35.875 1.793 -2.176 1.00 0.00 C ATOM 231 CG ASP A 16 36.459 2.809 -3.140 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.356 3.574 -2.726 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.018 2.840 -4.308 1.00 0.00 O1- ATOM 0 H ASP A 16 35.134 -0.610 -1.866 1.00 0.00 H new ATOM 0 HA ASP A 16 37.649 0.645 -2.627 1.00 0.00 H new ATOM 0 HB2 ASP A 16 34.941 1.405 -2.583 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.632 2.287 -1.235 1.00 0.00 H new