USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 116 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 40 HIS : no HD1:sc= -0.939 K(o=-0.94,f=-6.7!) USER MOD Single : A 41 ASN : amide:sc= -1.51 K(o=-1.5,f=-2.1!) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 45 HIS : no HD1:sc= -0.108 K(o=-0.11,f=-1.5!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00167 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 65 N ILE A 37 13.888 -5.981 3.510 1.00 0.00 N ATOM 66 CA ILE A 37 12.658 -5.881 4.348 1.00 0.00 C ATOM 67 C ILE A 37 11.653 -4.930 3.690 1.00 0.00 C ATOM 68 O ILE A 37 10.524 -4.808 4.120 1.00 0.00 O ATOM 69 CB ILE A 37 13.131 -5.323 5.695 1.00 0.00 C ATOM 70 CG1 ILE A 37 13.405 -3.823 5.565 1.00 0.00 C ATOM 71 CG2 ILE A 37 14.415 -6.039 6.122 1.00 0.00 C ATOM 72 CD1 ILE A 37 13.774 -3.250 6.935 1.00 0.00 C ATOM 0 HA ILE A 37 12.158 -6.842 4.466 1.00 0.00 H new ATOM 0 HB ILE A 37 12.356 -5.485 6.444 1.00 0.00 H new ATOM 0 HG12 ILE A 37 14.216 -3.651 4.857 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.525 -3.315 5.172 1.00 0.00 H new ATOM 0 HG21 ILE A 37 14.751 -5.642 7.080 1.00 0.00 H new ATOM 0 HG22 ILE A 37 14.221 -7.107 6.220 1.00 0.00 H new ATOM 0 HG23 ILE A 37 15.188 -5.878 5.371 1.00 0.00 H new ATOM 0 HD11 ILE A 37 13.969 -2.182 6.842 1.00 0.00 H new ATOM 0 HD12 ILE A 37 12.950 -3.409 7.630 1.00 0.00 H new ATOM 0 HD13 ILE A 37 14.667 -3.750 7.310 1.00 0.00 H new ATOM 84 N TRP A 38 12.060 -4.255 2.650 1.00 0.00 N ATOM 85 CA TRP A 38 11.134 -3.311 1.962 1.00 0.00 C ATOM 86 C TRP A 38 9.878 -4.047 1.487 1.00 0.00 C ATOM 87 O TRP A 38 8.811 -3.473 1.390 1.00 0.00 O ATOM 88 CB TRP A 38 11.930 -2.781 0.768 1.00 0.00 C ATOM 89 CG TRP A 38 11.119 -1.756 0.041 1.00 0.00 C ATOM 90 CD1 TRP A 38 11.182 -0.423 0.254 1.00 0.00 C ATOM 91 CD2 TRP A 38 10.129 -1.958 -1.008 1.00 0.00 C ATOM 92 NE1 TRP A 38 10.293 0.208 -0.597 1.00 0.00 N ATOM 93 CE2 TRP A 38 9.620 -0.696 -1.395 1.00 0.00 C ATOM 94 CE3 TRP A 38 9.628 -3.102 -1.655 1.00 0.00 C ATOM 95 CZ2 TRP A 38 8.647 -0.572 -2.388 1.00 0.00 C ATOM 96 CZ3 TRP A 38 8.649 -2.981 -2.656 1.00 0.00 C ATOM 97 CH2 TRP A 38 8.161 -1.719 -3.022 1.00 0.00 C ATOM 0 H TRP A 38 12.995 -4.316 2.247 1.00 0.00 H new ATOM 0 HA TRP A 38 10.798 -2.509 2.619 1.00 0.00 H new ATOM 0 HB2 TRP A 38 12.868 -2.343 1.109 1.00 0.00 H new ATOM 0 HB3 TRP A 38 12.186 -3.600 0.096 1.00 0.00 H new ATOM 0 HD1 TRP A 38 11.822 0.069 0.971 1.00 0.00 H new ATOM 0 HE1 TRP A 38 10.152 1.218 -0.631 1.00 0.00 H new ATOM 0 HE3 TRP A 38 9.998 -4.079 -1.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.273 0.403 -2.664 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 8.270 -3.866 -3.146 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.410 -1.633 -3.793 1.00 0.00 H new ATOM 108 N LEU A 39 9.993 -5.313 1.190 1.00 0.00 N ATOM 109 CA LEU A 39 8.802 -6.079 0.723 1.00 0.00 C ATOM 110 C LEU A 39 7.705 -6.061 1.790 1.00 0.00 C ATOM 111 O LEU A 39 6.529 -6.050 1.484 1.00 0.00 O ATOM 112 CB LEU A 39 9.308 -7.505 0.497 1.00 0.00 C ATOM 113 CG LEU A 39 8.171 -8.363 -0.061 1.00 0.00 C ATOM 114 CD1 LEU A 39 7.934 -8.003 -1.528 1.00 0.00 C ATOM 115 CD2 LEU A 39 8.547 -9.842 0.047 1.00 0.00 C ATOM 0 H LEU A 39 10.859 -5.849 1.250 1.00 0.00 H new ATOM 0 HA LEU A 39 8.369 -5.652 -0.182 1.00 0.00 H new ATOM 0 HB2 LEU A 39 10.149 -7.499 -0.197 1.00 0.00 H new ATOM 0 HB3 LEU A 39 9.671 -7.927 1.434 1.00 0.00 H new ATOM 0 HG LEU A 39 7.262 -8.177 0.510 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.124 -8.614 -1.926 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.666 -6.949 -1.605 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.843 -8.189 -2.100 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.737 -10.453 -0.351 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.456 -10.029 -0.524 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.716 -10.099 1.093 1.00 0.00 H new ATOM 127 N HIS A 40 8.081 -6.057 3.039 1.00 0.00 N ATOM 128 CA HIS A 40 7.057 -6.039 4.125 1.00 0.00 C ATOM 129 C HIS A 40 6.193 -4.781 4.012 1.00 0.00 C ATOM 130 O HIS A 40 5.014 -4.798 4.308 1.00 0.00 O ATOM 131 CB HIS A 40 7.860 -6.024 5.426 1.00 0.00 C ATOM 132 CG HIS A 40 8.645 -7.301 5.541 1.00 0.00 C ATOM 133 ND1 HIS A 40 9.883 -7.463 4.940 1.00 0.00 N ATOM 134 CD2 HIS A 40 8.382 -8.487 6.181 1.00 0.00 C ATOM 135 CE1 HIS A 40 10.316 -8.704 5.229 1.00 0.00 C ATOM 136 NE2 HIS A 40 9.437 -9.372 5.983 1.00 0.00 N ATOM 0 H HIS A 40 9.051 -6.065 3.356 1.00 0.00 H new ATOM 0 HA HIS A 40 6.383 -6.894 4.073 1.00 0.00 H new ATOM 0 HB2 HIS A 40 8.534 -5.167 5.441 1.00 0.00 H new ATOM 0 HB3 HIS A 40 7.190 -5.918 6.279 1.00 0.00 H new ATOM 0 HD2 HIS A 40 7.491 -8.701 6.752 1.00 0.00 H new ATOM 0 HE1 HIS A 40 11.258 -9.111 4.893 1.00 0.00 H new ATOM 0 HE2 HIS A 40 9.522 -10.325 6.337 1.00 0.00 H new ATOM 144 N ASN A 41 6.769 -3.693 3.583 1.00 0.00 N ATOM 145 CA ASN A 41 5.980 -2.435 3.449 1.00 0.00 C ATOM 146 C ASN A 41 4.762 -2.675 2.553 1.00 0.00 C ATOM 147 O ASN A 41 3.670 -2.220 2.834 1.00 0.00 O ATOM 148 CB ASN A 41 6.936 -1.441 2.793 1.00 0.00 C ATOM 149 CG ASN A 41 8.094 -1.145 3.749 1.00 0.00 C ATOM 150 OD1 ASN A 41 9.233 -1.060 3.334 1.00 0.00 O ATOM 151 ND2 ASN A 41 7.851 -0.985 5.021 1.00 0.00 N ATOM 0 H ASN A 41 7.752 -3.620 3.319 1.00 0.00 H new ATOM 0 HA ASN A 41 5.607 -2.073 4.407 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.317 -1.849 1.857 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.408 -0.520 2.547 1.00 0.00 H new ATOM 0 HD21 ASN A 41 8.617 -0.789 5.666 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.895 -1.056 5.371 1.00 0.00 H new ATOM 158 N LEU A 42 4.943 -3.387 1.476 1.00 0.00 N ATOM 159 CA LEU A 42 3.803 -3.662 0.556 1.00 0.00 C ATOM 160 C LEU A 42 2.610 -4.218 1.337 1.00 0.00 C ATOM 161 O LEU A 42 1.469 -3.929 1.037 1.00 0.00 O ATOM 162 CB LEU A 42 4.331 -4.712 -0.424 1.00 0.00 C ATOM 163 CG LEU A 42 5.545 -4.155 -1.171 1.00 0.00 C ATOM 164 CD1 LEU A 42 5.942 -5.123 -2.287 1.00 0.00 C ATOM 165 CD2 LEU A 42 5.193 -2.796 -1.778 1.00 0.00 C ATOM 0 H LEU A 42 5.835 -3.792 1.192 1.00 0.00 H new ATOM 0 HA LEU A 42 3.459 -2.761 0.048 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.607 -5.619 0.114 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.550 -4.987 -1.133 1.00 0.00 H new ATOM 0 HG LEU A 42 6.377 -4.037 -0.476 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.807 -4.728 -2.821 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.193 -6.092 -1.856 1.00 0.00 H new ATOM 0 HD13 LEU A 42 5.110 -5.239 -2.981 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.058 -2.400 -2.310 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.362 -2.912 -2.473 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.908 -2.106 -0.984 1.00 0.00 H new ATOM 177 N GLY A 43 2.866 -5.022 2.334 1.00 0.00 N ATOM 178 CA GLY A 43 1.748 -5.605 3.129 1.00 0.00 C ATOM 179 C GLY A 43 0.885 -4.487 3.716 1.00 0.00 C ATOM 180 O GLY A 43 -0.276 -4.682 4.016 1.00 0.00 O ATOM 0 H GLY A 43 3.801 -5.300 2.632 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.139 -6.251 2.496 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.146 -6.227 3.931 1.00 0.00 H new ATOM 184 N GLN A 44 1.439 -3.318 3.890 1.00 0.00 N ATOM 185 CA GLN A 44 0.640 -2.196 4.463 1.00 0.00 C ATOM 186 C GLN A 44 -0.399 -1.705 3.450 1.00 0.00 C ATOM 187 O GLN A 44 -1.418 -1.152 3.812 1.00 0.00 O ATOM 188 CB GLN A 44 1.656 -1.095 4.765 1.00 0.00 C ATOM 189 CG GLN A 44 0.946 0.079 5.445 1.00 0.00 C ATOM 190 CD GLN A 44 1.898 1.273 5.530 1.00 0.00 C ATOM 191 OE1 GLN A 44 2.321 1.800 4.520 1.00 0.00 O ATOM 192 NE2 GLN A 44 2.256 1.727 6.701 1.00 0.00 N ATOM 0 H GLN A 44 2.407 -3.091 3.661 1.00 0.00 H new ATOM 0 HA GLN A 44 0.091 -2.500 5.354 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.445 -1.480 5.410 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.132 -0.762 3.843 1.00 0.00 H new ATOM 0 HG2 GLN A 44 0.053 0.352 4.883 1.00 0.00 H new ATOM 0 HG3 GLN A 44 0.618 -0.210 6.444 1.00 0.00 H new ATOM 0 HE21 GLN A 44 1.902 1.285 7.549 1.00 0.00 H new ATOM 0 HE22 GLN A 44 2.890 2.523 6.767 1.00 0.00 H new ATOM 201 N HIS A 45 -0.150 -1.902 2.183 1.00 0.00 N ATOM 202 CA HIS A 45 -1.129 -1.443 1.155 1.00 0.00 C ATOM 203 C HIS A 45 -2.337 -2.382 1.119 1.00 0.00 C ATOM 204 O HIS A 45 -3.472 -1.947 1.107 1.00 0.00 O ATOM 205 CB HIS A 45 -0.369 -1.493 -0.171 1.00 0.00 C ATOM 206 CG HIS A 45 0.675 -0.410 -0.193 1.00 0.00 C ATOM 207 ND1 HIS A 45 1.970 -0.622 0.253 1.00 0.00 N ATOM 208 CD2 HIS A 45 0.630 0.899 -0.606 1.00 0.00 C ATOM 209 CE1 HIS A 45 2.645 0.531 0.101 1.00 0.00 C ATOM 210 NE2 HIS A 45 1.875 1.492 -0.419 1.00 0.00 N ATOM 0 H HIS A 45 0.685 -2.359 1.816 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.510 -0.444 1.366 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.101 -2.468 -0.296 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.060 -1.363 -1.004 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.239 1.393 -1.014 1.00 0.00 H new ATOM 0 HE1 HIS A 45 3.683 0.664 0.367 1.00 0.00 H new ATOM 0 HE2 HIS A 45 2.142 2.453 -0.633 1.00 0.00 H new ATOM 218 N ILE A 46 -2.104 -3.666 1.106 1.00 0.00 N ATOM 219 CA ILE A 46 -3.243 -4.628 1.075 1.00 0.00 C ATOM 220 C ILE A 46 -4.003 -4.581 2.402 1.00 0.00 C ATOM 221 O ILE A 46 -5.179 -4.878 2.467 1.00 0.00 O ATOM 222 CB ILE A 46 -2.598 -6.001 0.867 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.894 -6.438 2.153 1.00 0.00 C ATOM 224 CG2 ILE A 46 -1.578 -5.915 -0.270 1.00 0.00 C ATOM 225 CD1 ILE A 46 -1.489 -7.909 2.037 1.00 0.00 C ATOM 0 H ILE A 46 -1.176 -4.090 1.115 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.962 -4.397 0.289 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.368 -6.729 0.612 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.013 -5.820 2.326 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.555 -6.298 3.008 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.117 -6.891 -0.420 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -2.080 -5.606 -1.187 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -0.809 -5.186 -0.014 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.987 -8.222 2.953 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.378 -8.520 1.884 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.812 -8.035 1.192 1.00 0.00 H new ATOM 237 N TYR A 47 -3.339 -4.205 3.462 1.00 0.00 N ATOM 238 CA TYR A 47 -4.026 -4.137 4.784 1.00 0.00 C ATOM 239 C TYR A 47 -5.095 -3.044 4.767 1.00 0.00 C ATOM 240 O TYR A 47 -6.135 -3.168 5.383 1.00 0.00 O ATOM 241 CB TYR A 47 -2.923 -3.797 5.785 1.00 0.00 C ATOM 242 CG TYR A 47 -3.505 -3.758 7.177 1.00 0.00 C ATOM 243 CD1 TYR A 47 -3.561 -4.927 7.945 1.00 0.00 C ATOM 244 CD2 TYR A 47 -3.993 -2.553 7.699 1.00 0.00 C ATOM 245 CE1 TYR A 47 -4.103 -4.892 9.236 1.00 0.00 C ATOM 246 CE2 TYR A 47 -4.536 -2.519 8.990 1.00 0.00 C ATOM 247 CZ TYR A 47 -4.591 -3.689 9.757 1.00 0.00 C ATOM 248 OH TYR A 47 -5.126 -3.655 11.029 1.00 0.00 O ATOM 0 H TYR A 47 -2.353 -3.943 3.470 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.531 -5.069 5.037 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.127 -4.540 5.732 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.477 -2.834 5.538 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.186 -5.856 7.542 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.951 -1.651 7.107 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.144 -5.794 9.829 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.912 -1.590 9.393 1.00 0.00 H new ATOM 0 HH TYR A 47 -5.417 -2.743 11.237 1.00 0.00 H new ATOM 258 N GLU A 48 -4.850 -1.977 4.060 1.00 0.00 N ATOM 259 CA GLU A 48 -5.855 -0.879 3.995 1.00 0.00 C ATOM 260 C GLU A 48 -7.076 -1.349 3.202 1.00 0.00 C ATOM 261 O GLU A 48 -8.192 -0.948 3.463 1.00 0.00 O ATOM 262 CB GLU A 48 -5.151 0.268 3.271 1.00 0.00 C ATOM 263 CG GLU A 48 -3.968 0.754 4.111 1.00 0.00 C ATOM 264 CD GLU A 48 -3.257 1.895 3.380 1.00 0.00 C ATOM 265 OE1 GLU A 48 -3.571 2.116 2.223 1.00 0.00 O ATOM 266 OE2 GLU A 48 -2.413 2.529 3.992 1.00 0.00 O ATOM 0 H GLU A 48 -3.997 -1.817 3.524 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.205 -0.574 4.981 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.804 -0.064 2.293 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.850 1.087 3.100 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.316 1.094 5.086 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.273 -0.067 4.289 1.00 0.00 H new ATOM 273 N THR A 49 -6.868 -2.206 2.239 1.00 0.00 N ATOM 274 CA THR A 49 -8.013 -2.713 1.435 1.00 0.00 C ATOM 275 C THR A 49 -9.032 -3.387 2.356 1.00 0.00 C ATOM 276 O THR A 49 -10.227 -3.295 2.152 1.00 0.00 O ATOM 277 CB THR A 49 -7.401 -3.732 0.471 1.00 0.00 C ATOM 278 OG1 THR A 49 -6.357 -3.112 -0.268 1.00 0.00 O ATOM 279 CG2 THR A 49 -8.475 -4.243 -0.488 1.00 0.00 C ATOM 0 H THR A 49 -5.955 -2.576 1.976 1.00 0.00 H new ATOM 0 HA THR A 49 -8.536 -1.918 0.903 1.00 0.00 H new ATOM 0 HB THR A 49 -6.998 -4.572 1.037 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.962 -3.763 -0.885 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.036 -4.968 -1.173 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.274 -4.719 0.081 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.882 -3.407 -1.057 1.00 0.00 H new ATOM 287 N TYR A 50 -8.565 -4.058 3.374 1.00 0.00 N ATOM 288 CA TYR A 50 -9.501 -4.734 4.317 1.00 0.00 C ATOM 289 C TYR A 50 -10.275 -3.688 5.123 1.00 0.00 C ATOM 290 O TYR A 50 -11.464 -3.811 5.343 1.00 0.00 O ATOM 291 CB TYR A 50 -8.607 -5.561 5.242 1.00 0.00 C ATOM 292 CG TYR A 50 -7.955 -6.676 4.462 1.00 0.00 C ATOM 293 CD1 TYR A 50 -8.670 -7.845 4.178 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.630 -6.544 4.027 1.00 0.00 C ATOM 295 CE1 TYR A 50 -8.063 -8.882 3.460 1.00 0.00 C ATOM 296 CE2 TYR A 50 -6.022 -7.580 3.309 1.00 0.00 C ATOM 297 CZ TYR A 50 -6.738 -8.748 3.025 1.00 0.00 C ATOM 298 OH TYR A 50 -6.136 -9.770 2.318 1.00 0.00 O ATOM 0 H TYR A 50 -7.575 -4.167 3.593 1.00 0.00 H new ATOM 0 HA TYR A 50 -10.234 -5.352 3.799 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -7.844 -4.924 5.690 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -9.198 -5.974 6.060 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.692 -7.947 4.513 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.077 -5.642 4.246 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -8.615 -9.784 3.242 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -5.000 -7.478 2.974 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.217 -9.514 2.092 1.00 0.00 H new