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= -0.107 X(o=-0.11,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 41 N PRO A 3 28.508 2.390 5.023 1.00 0.00 N ATOM 42 CA PRO A 3 27.909 1.165 4.476 1.00 0.00 C ATOM 43 C PRO A 3 26.454 1.363 4.052 1.00 0.00 C ATOM 44 O PRO A 3 25.587 1.615 4.890 1.00 0.00 O ATOM 45 CB PRO A 3 27.987 0.160 5.632 1.00 0.00 C ATOM 46 CG PRO A 3 28.267 0.969 6.854 1.00 0.00 C ATOM 47 CD PRO A 3 29.007 2.190 6.393 1.00 0.00 C ATOM 0 HA PRO A 3 28.432 0.839 3.577 1.00 0.00 H new ATOM 0 HB2 PRO A 3 27.053 -0.392 5.734 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.774 -0.574 5.460 1.00 0.00 H new ATOM 0 HG2 PRO A 3 27.341 1.244 7.359 1.00 0.00 H new ATOM 0 HG3 PRO A 3 28.863 0.400 7.568 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.797 3.051 7.027 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.086 2.037 6.410 1.00 0.00 H new ATOM 55 N PRO A 4 26.167 1.252 2.741 1.00 0.00 N ATOM 56 CA PRO A 4 24.813 1.418 2.215 1.00 0.00 C ATOM 57 C PRO A 4 23.975 0.147 2.346 1.00 0.00 C ATOM 58 O PRO A 4 24.462 -0.960 2.103 1.00 0.00 O ATOM 59 CB PRO A 4 25.059 1.748 0.747 1.00 0.00 C ATOM 60 CG PRO A 4 26.329 1.043 0.409 1.00 0.00 C ATOM 61 CD PRO A 4 27.165 1.032 1.666 1.00 0.00 C ATOM 0 HA PRO A 4 24.250 2.179 2.755 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.236 1.404 0.120 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.150 2.823 0.592 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.129 0.027 0.068 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.852 1.554 -0.400 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.690 0.085 1.792 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.922 1.816 1.653 1.00 0.00 H new ATOM 69 N SER A 5 22.713 0.320 2.738 1.00 0.00 N ATOM 70 CA SER A 5 21.776 -0.799 2.872 1.00 0.00 C ATOM 71 C SER A 5 21.678 -1.613 1.579 1.00 0.00 C ATOM 72 O SER A 5 21.787 -2.840 1.602 1.00 0.00 O ATOM 73 CB SER A 5 20.387 -0.286 3.268 1.00 0.00 C ATOM 74 OG SER A 5 20.396 0.272 4.572 1.00 0.00 O ATOM 0 H SER A 5 22.313 1.229 2.970 1.00 0.00 H new ATOM 0 HA SER A 5 22.158 -1.454 3.655 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.056 0.465 2.551 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.669 -1.105 3.225 1.00 0.00 H new ATOM 0 HG SER A 5 19.498 0.592 4.797 1.00 0.00 H new ATOM 80 N ASP A 6 21.470 -0.922 0.453 1.00 0.00 N ATOM 81 CA ASP A 6 21.331 -1.582 -0.846 1.00 0.00 C ATOM 82 C ASP A 6 22.440 -2.614 -1.061 1.00 0.00 C ATOM 83 O ASP A 6 23.612 -2.343 -0.794 1.00 0.00 O ATOM 84 CB ASP A 6 21.350 -0.548 -1.975 1.00 0.00 C ATOM 85 CG ASP A 6 21.102 -1.174 -3.334 1.00 0.00 C ATOM 86 OD1 ASP A 6 20.937 -2.411 -3.398 1.00 0.00 O ATOM 87 OD2 ASP A 6 21.070 -0.426 -4.335 1.00 0.00 O1- ATOM 0 H ASP A 6 21.394 0.095 0.417 1.00 0.00 H new ATOM 0 HA ASP A 6 20.373 -2.102 -0.857 1.00 0.00 H new ATOM 0 HB2 ASP A 6 20.591 0.210 -1.783 1.00 0.00 H new ATOM 0 HB3 ASP A 6 22.314 -0.039 -1.982 1.00 0.00 H new ATOM 105 N ALA A 8 23.679 -3.870 -3.873 1.00 0.00 N ATOM 106 CA ALA A 8 24.617 -3.503 -4.938 1.00 0.00 C ATOM 107 C ALA A 8 25.749 -2.627 -4.403 1.00 0.00 C ATOM 108 O ALA A 8 26.928 -2.972 -4.535 1.00 0.00 O ATOM 109 CB ALA A 8 23.885 -2.797 -6.073 1.00 0.00 C ATOM 0 HA ALA A 8 25.060 -4.421 -5.325 1.00 0.00 H new ATOM 0 HB1 ALA A 8 24.596 -2.532 -6.855 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.125 -3.461 -6.484 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.410 -1.893 -5.693 1.00 0.00 H new ATOM 115 N ALA A 9 25.386 -1.500 -3.789 1.00 0.00 N ATOM 116 CA ALA A 9 26.371 -0.506 -3.372 1.00 0.00 C ATOM 117 C ALA A 9 27.247 -1.036 -2.237 1.00 0.00 C ATOM 118 O ALA A 9 28.405 -0.640 -2.111 1.00 0.00 O ATOM 119 CB ALA A 9 25.685 0.786 -2.954 1.00 0.00 C ATOM 0 H ALA A 9 24.420 -1.255 -3.571 1.00 0.00 H new ATOM 0 HA ALA A 9 27.016 -0.298 -4.226 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.436 1.514 -2.647 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.116 1.184 -3.794 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.011 0.587 -2.121 1.00 0.00 H new ATOM 125 N TYR A 10 26.690 -1.938 -1.417 1.00 0.00 N ATOM 126 CA TYR A 10 27.429 -2.512 -0.292 1.00 0.00 C ATOM 127 C TYR A 10 28.673 -3.264 -0.781 1.00 0.00 C ATOM 128 O TYR A 10 29.701 -3.277 -0.101 1.00 0.00 O ATOM 129 CB TYR A 10 26.532 -3.446 0.527 1.00 0.00 C ATOM 130 CG TYR A 10 27.077 -3.749 1.906 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.113 -2.771 2.892 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.561 -5.012 2.218 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.615 -3.045 4.148 1.00 0.00 C ATOM 134 CE2 TYR A 10 28.064 -5.293 3.474 1.00 0.00 C ATOM 135 CZ TYR A 10 28.090 -4.305 4.434 1.00 0.00 C ATOM 136 OH TYR A 10 28.590 -4.581 5.686 1.00 0.00 O ATOM 0 H TYR A 10 25.735 -2.282 -1.514 1.00 0.00 H new ATOM 0 HA TYR A 10 27.753 -1.692 0.349 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.545 -2.994 0.626 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.402 -4.381 -0.017 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.742 -1.781 2.672 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.544 -5.788 1.467 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.635 -2.274 4.904 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.435 -6.281 3.702 1.00 0.00 H new ATOM 0 HH TYR A 10 28.883 -5.516 5.723 1.00 0.00 H new ATOM 146 N ALA A 11 28.574 -3.876 -1.965 1.00 0.00 N ATOM 147 CA ALA A 11 29.680 -4.643 -2.535 1.00 0.00 C ATOM 148 C ALA A 11 30.818 -3.718 -2.960 1.00 0.00 C ATOM 149 O ALA A 11 31.965 -3.909 -2.551 1.00 0.00 O ATOM 150 CB ALA A 11 29.199 -5.475 -3.716 1.00 0.00 C ATOM 0 H ALA A 11 27.736 -3.854 -2.547 1.00 0.00 H new ATOM 0 HA ALA A 11 30.058 -5.318 -1.767 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.035 -6.040 -4.128 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.424 -6.166 -3.383 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.793 -4.816 -4.484 1.00 0.00 H new ATOM 156 N GLN A 12 30.491 -2.706 -3.770 1.00 0.00 N ATOM 157 CA GLN A 12 31.486 -1.738 -4.233 1.00 0.00 C ATOM 158 C GLN A 12 32.108 -1.003 -3.045 1.00 0.00 C ATOM 159 O GLN A 12 33.297 -0.680 -3.057 1.00 0.00 O ATOM 160 CB GLN A 12 30.852 -0.735 -5.201 1.00 0.00 C ATOM 161 CG GLN A 12 31.828 -0.170 -6.222 1.00 0.00 C ATOM 162 CD GLN A 12 32.267 -1.202 -7.247 1.00 0.00 C ATOM 163 OE1 GLN A 12 31.473 -1.643 -8.078 1.00 0.00 O ATOM 164 NE2 GLN A 12 33.536 -1.593 -7.193 1.00 0.00 N ATOM 0 H GLN A 12 29.547 -2.537 -4.117 1.00 0.00 H new ATOM 0 HA GLN A 12 32.271 -2.280 -4.760 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.030 -1.221 -5.727 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.422 0.087 -4.629 1.00 0.00 H new ATOM 0 HG2 GLN A 12 31.363 0.672 -6.736 1.00 0.00 H new ATOM 0 HG3 GLN A 12 32.705 0.218 -5.704 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.161 -1.202 -6.488 1.00 0.00 H new ATOM 0 HE22 GLN A 12 33.885 -2.284 -7.857 1.00 0.00 H new ATOM 173 N TRP A 13 31.294 -0.764 -2.012 1.00 0.00 N ATOM 174 CA TRP A 13 31.749 -0.093 -0.797 1.00 0.00 C ATOM 175 C TRP A 13 32.915 -0.864 -0.177 1.00 0.00 C ATOM 176 O TRP A 13 33.939 -0.278 0.173 1.00 0.00 O ATOM 177 CB TRP A 13 30.588 0.014 0.197 1.00 0.00 C ATOM 178 CG TRP A 13 30.939 0.691 1.489 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.077 2.030 1.706 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.184 0.052 2.744 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.394 2.264 3.023 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.466 1.064 3.680 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.194 -1.279 3.165 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.753 0.784 5.015 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.479 -1.556 4.488 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.756 -0.528 5.400 1.00 0.00 C ATOM 0 H TRP A 13 30.309 -1.029 -1.997 1.00 0.00 H new ATOM 0 HA TRP A 13 32.093 0.911 -1.047 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.771 0.560 -0.275 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.218 -0.988 0.415 1.00 0.00 H new ATOM 0 HD1 TRP A 13 30.955 2.795 0.953 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.550 3.181 3.442 1.00 0.00 H new ATOM 0 HE3 TRP A 13 30.983 -2.077 2.469 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.965 1.575 5.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.489 -2.582 4.825 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.976 -0.777 6.427 1.00 0.00 H new ATOM 197 N LEU A 14 32.752 -2.187 -0.068 1.00 0.00 N ATOM 198 CA LEU A 14 33.793 -3.056 0.485 1.00 0.00 C ATOM 199 C LEU A 14 35.052 -3.001 -0.381 1.00 0.00 C ATOM 200 O LEU A 14 36.171 -2.968 0.133 1.00 0.00 O ATOM 201 CB LEU A 14 33.300 -4.506 0.560 1.00 0.00 C ATOM 202 CG LEU A 14 32.186 -4.785 1.572 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.629 -6.186 1.363 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.698 -4.626 2.997 1.00 0.00 C ATOM 0 H LEU A 14 31.906 -2.679 -0.357 1.00 0.00 H new ATOM 0 HA LEU A 14 34.027 -2.701 1.489 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.948 -4.801 -0.429 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.150 -5.146 0.799 1.00 0.00 H new ATOM 0 HG LEU A 14 31.387 -4.060 1.415 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.837 -6.375 2.088 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.225 -6.270 0.354 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.425 -6.918 1.497 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.889 -4.829 3.699 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.514 -5.327 3.171 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.058 -3.607 3.143 1.00 0.00 H new ATOM 216 N ALA A 15 34.850 -2.998 -1.703 1.00 0.00 N ATOM 217 CA ALA A 15 35.953 -2.954 -2.663 1.00 0.00 C ATOM 218 C ALA A 15 36.807 -1.693 -2.500 1.00 0.00 C ATOM 219 O ALA A 15 38.022 -1.734 -2.699 1.00 0.00 O ATOM 220 CB ALA A 15 35.412 -3.043 -4.085 1.00 0.00 C ATOM 0 H ALA A 15 33.925 -3.026 -2.133 1.00 0.00 H new ATOM 0 HA ALA A 15 36.596 -3.811 -2.464 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.241 -3.009 -4.792 1.00 0.00 H new ATOM 0 HB2 ALA A 15 34.867 -3.979 -4.209 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.741 -2.205 -4.272 1.00 0.00 H new ATOM 226 N ASP A 16 36.167 -0.578 -2.138 1.00 0.00 N ATOM 227 CA ASP A 16 36.877 0.689 -1.951 1.00 0.00 C ATOM 228 C ASP A 16 37.521 0.794 -0.561 1.00 0.00 C ATOM 229 O ASP A 16 38.119 1.820 -0.229 1.00 0.00 O ATOM 230 CB ASP A 16 35.923 1.869 -2.172 1.00 0.00 C ATOM 231 CG ASP A 16 36.516 2.932 -3.077 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.502 3.582 -2.667 1.00 0.00 O ATOM 233 OD2 ASP A 16 35.995 3.115 -4.197 1.00 0.00 O1- ATOM 0 H ASP A 16 35.162 -0.527 -1.969 1.00 0.00 H new ATOM 0 HA ASP A 16 37.678 0.721 -2.689 1.00 0.00 H new ATOM 0 HB2 ASP A 16 34.993 1.504 -2.607 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.672 2.314 -1.209 1.00 0.00 H new