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= -0.264 K(o=-0.26,f=-3) USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 44 GLN : amide:sc= -0.762 K(o=-0.76,f=-2.5) USER MOD Single : A 45 HIS : no HD1:sc= -12.3! C(o=-12!,f=-13!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 65 N ILE A 37 13.764 -4.958 2.608 1.00 0.00 N ATOM 66 CA ILE A 37 12.645 -4.669 3.553 1.00 0.00 C ATOM 67 C ILE A 37 11.503 -3.966 2.813 1.00 0.00 C ATOM 68 O ILE A 37 10.416 -3.810 3.330 1.00 0.00 O ATOM 69 CB ILE A 37 13.244 -3.751 4.624 1.00 0.00 C ATOM 70 CG1 ILE A 37 13.386 -2.330 4.071 1.00 0.00 C ATOM 71 CG2 ILE A 37 14.622 -4.275 5.037 1.00 0.00 C ATOM 72 CD1 ILE A 37 13.810 -1.385 5.197 1.00 0.00 C ATOM 0 HA ILE A 37 12.230 -5.577 3.991 1.00 0.00 H new ATOM 0 HB ILE A 37 12.584 -3.736 5.491 1.00 0.00 H new ATOM 0 HG12 ILE A 37 14.124 -2.312 3.269 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.441 -1.999 3.641 1.00 0.00 H new ATOM 0 HG21 ILE A 37 15.047 -3.621 5.799 1.00 0.00 H new ATOM 0 HG22 ILE A 37 14.522 -5.283 5.439 1.00 0.00 H new ATOM 0 HG23 ILE A 37 15.279 -4.294 4.168 1.00 0.00 H new ATOM 0 HD11 ILE A 37 13.911 -0.373 4.804 1.00 0.00 H new ATOM 0 HD12 ILE A 37 13.056 -1.395 5.984 1.00 0.00 H new ATOM 0 HD13 ILE A 37 14.766 -1.713 5.606 1.00 0.00 H new ATOM 84 N TRP A 38 11.745 -3.540 1.602 1.00 0.00 N ATOM 85 CA TRP A 38 10.678 -2.846 0.823 1.00 0.00 C ATOM 86 C TRP A 38 9.478 -3.777 0.625 1.00 0.00 C ATOM 87 O TRP A 38 8.356 -3.333 0.468 1.00 0.00 O ATOM 88 CB TRP A 38 11.324 -2.511 -0.521 1.00 0.00 C ATOM 89 CG TRP A 38 10.390 -1.670 -1.331 1.00 0.00 C ATOM 90 CD1 TRP A 38 10.315 -0.322 -1.276 1.00 0.00 C ATOM 91 CD2 TRP A 38 9.402 -2.097 -2.312 1.00 0.00 C ATOM 92 NE1 TRP A 38 9.344 0.108 -2.163 1.00 0.00 N ATOM 93 CE2 TRP A 38 8.752 -0.948 -2.824 1.00 0.00 C ATOM 94 CE3 TRP A 38 9.009 -3.355 -2.803 1.00 0.00 C ATOM 95 CZ2 TRP A 38 7.750 -1.045 -3.790 1.00 0.00 C ATOM 96 CZ3 TRP A 38 7.999 -3.455 -3.775 1.00 0.00 C ATOM 97 CH2 TRP A 38 7.371 -2.303 -4.268 1.00 0.00 C ATOM 0 H TRP A 38 12.637 -3.643 1.118 1.00 0.00 H new ATOM 0 HA TRP A 38 10.308 -1.955 1.331 1.00 0.00 H new ATOM 0 HB2 TRP A 38 12.263 -1.980 -0.362 1.00 0.00 H new ATOM 0 HB3 TRP A 38 11.563 -3.428 -1.059 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.915 0.315 -0.643 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.096 1.086 -2.310 1.00 0.00 H new ATOM 0 HE3 TRP A 38 9.486 -4.249 -2.431 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 7.270 -0.154 -4.166 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 7.705 -4.426 -4.145 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.596 -2.387 -5.015 1.00 0.00 H new ATOM 108 N LEU A 39 9.706 -5.061 0.628 1.00 0.00 N ATOM 109 CA LEU A 39 8.579 -6.020 0.440 1.00 0.00 C ATOM 110 C LEU A 39 7.666 -6.008 1.664 1.00 0.00 C ATOM 111 O LEU A 39 6.463 -6.137 1.554 1.00 0.00 O ATOM 112 CB LEU A 39 9.245 -7.385 0.277 1.00 0.00 C ATOM 113 CG LEU A 39 9.769 -7.521 -1.151 1.00 0.00 C ATOM 114 CD1 LEU A 39 10.945 -6.566 -1.349 1.00 0.00 C ATOM 115 CD2 LEU A 39 10.229 -8.961 -1.391 1.00 0.00 C ATOM 0 H LEU A 39 10.624 -5.489 0.752 1.00 0.00 H new ATOM 0 HA LEU A 39 7.958 -5.766 -0.419 1.00 0.00 H new ATOM 0 HB2 LEU A 39 10.063 -7.491 0.989 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.531 -8.180 0.492 1.00 0.00 H new ATOM 0 HG LEU A 39 8.977 -7.274 -1.858 1.00 0.00 H new ATOM 0 HD11 LEU A 39 11.322 -6.660 -2.367 1.00 0.00 H new ATOM 0 HD12 LEU A 39 10.615 -5.542 -1.177 1.00 0.00 H new ATOM 0 HD13 LEU A 39 11.738 -6.814 -0.644 1.00 0.00 H new ATOM 0 HD21 LEU A 39 10.603 -9.058 -2.410 1.00 0.00 H new ATOM 0 HD22 LEU A 39 11.023 -9.211 -0.688 1.00 0.00 H new ATOM 0 HD23 LEU A 39 9.389 -9.640 -1.246 1.00 0.00 H new ATOM 127 N HIS A 40 8.226 -5.851 2.829 1.00 0.00 N ATOM 128 CA HIS A 40 7.384 -5.826 4.059 1.00 0.00 C ATOM 129 C HIS A 40 6.407 -4.652 3.992 1.00 0.00 C ATOM 130 O HIS A 40 5.274 -4.746 4.421 1.00 0.00 O ATOM 131 CB HIS A 40 8.371 -5.647 5.213 1.00 0.00 C ATOM 132 CG HIS A 40 9.221 -6.882 5.342 1.00 0.00 C ATOM 133 ND1 HIS A 40 10.318 -7.115 4.527 1.00 0.00 N ATOM 134 CD2 HIS A 40 9.148 -7.961 6.188 1.00 0.00 C ATOM 135 CE1 HIS A 40 10.857 -8.292 4.898 1.00 0.00 C ATOM 136 NE2 HIS A 40 10.181 -8.850 5.907 1.00 0.00 N ATOM 0 H HIS A 40 9.228 -5.739 2.985 1.00 0.00 H new ATOM 0 HA HIS A 40 6.788 -6.731 4.178 1.00 0.00 H new ATOM 0 HB2 HIS A 40 9.001 -4.776 5.035 1.00 0.00 H new ATOM 0 HB3 HIS A 40 7.831 -5.465 6.142 1.00 0.00 H new ATOM 0 HD2 HIS A 40 8.401 -8.099 6.956 1.00 0.00 H new ATOM 0 HE1 HIS A 40 11.729 -8.731 4.437 1.00 0.00 H new ATOM 0 HE2 HIS A 40 10.380 -9.736 6.371 1.00 0.00 H new ATOM 144 N ASN A 41 6.835 -3.547 3.444 1.00 0.00 N ATOM 145 CA ASN A 41 5.930 -2.371 3.337 1.00 0.00 C ATOM 146 C ASN A 41 4.718 -2.727 2.476 1.00 0.00 C ATOM 147 O ASN A 41 3.601 -2.358 2.771 1.00 0.00 O ATOM 148 CB ASN A 41 6.766 -1.287 2.659 1.00 0.00 C ATOM 149 CG ASN A 41 7.874 -0.826 3.606 1.00 0.00 C ATOM 150 OD1 ASN A 41 7.774 -0.995 4.806 1.00 0.00 O ATOM 151 ND2 ASN A 41 8.933 -0.244 3.113 1.00 0.00 N ATOM 0 H ASN A 41 7.772 -3.409 3.066 1.00 0.00 H new ATOM 0 HA ASN A 41 5.554 -2.046 4.307 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.200 -1.672 1.736 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.133 -0.443 2.386 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.678 0.070 3.735 1.00 0.00 H new ATOM 0 HD22 ASN A 41 9.015 -0.103 2.106 1.00 0.00 H new ATOM 158 N LEU A 42 4.936 -3.445 1.409 1.00 0.00 N ATOM 159 CA LEU A 42 3.800 -3.828 0.524 1.00 0.00 C ATOM 160 C LEU A 42 2.686 -4.484 1.343 1.00 0.00 C ATOM 161 O LEU A 42 1.515 -4.307 1.072 1.00 0.00 O ATOM 162 CB LEU A 42 4.391 -4.829 -0.467 1.00 0.00 C ATOM 163 CG LEU A 42 3.337 -5.178 -1.518 1.00 0.00 C ATOM 164 CD1 LEU A 42 3.262 -4.054 -2.554 1.00 0.00 C ATOM 165 CD2 LEU A 42 3.715 -6.488 -2.212 1.00 0.00 C ATOM 0 H LEU A 42 5.851 -3.783 1.112 1.00 0.00 H new ATOM 0 HA LEU A 42 3.361 -2.965 0.023 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.274 -4.406 -0.946 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.713 -5.730 0.056 1.00 0.00 H new ATOM 0 HG LEU A 42 2.367 -5.294 -1.034 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.511 -4.301 -3.305 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.989 -3.122 -2.060 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.233 -3.938 -3.036 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.962 -6.734 -2.960 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.685 -6.376 -2.697 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.768 -7.289 -1.474 1.00 0.00 H new ATOM 177 N GLY A 43 3.042 -5.243 2.342 1.00 0.00 N ATOM 178 CA GLY A 43 2.008 -5.915 3.178 1.00 0.00 C ATOM 179 C GLY A 43 1.256 -4.870 4.002 1.00 0.00 C ATOM 180 O GLY A 43 0.284 -5.173 4.666 1.00 0.00 O ATOM 0 H GLY A 43 4.007 -5.427 2.616 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.311 -6.462 2.543 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.477 -6.644 3.838 1.00 0.00 H new ATOM 184 N GLN A 44 1.693 -3.641 3.968 1.00 0.00 N ATOM 185 CA GLN A 44 0.996 -2.582 4.753 1.00 0.00 C ATOM 186 C GLN A 44 -0.093 -1.921 3.905 1.00 0.00 C ATOM 187 O GLN A 44 -0.991 -1.286 4.422 1.00 0.00 O ATOM 188 CB GLN A 44 2.084 -1.569 5.111 1.00 0.00 C ATOM 189 CG GLN A 44 3.093 -2.214 6.063 1.00 0.00 C ATOM 190 CD GLN A 44 4.217 -1.220 6.364 1.00 0.00 C ATOM 191 OE1 GLN A 44 4.403 -0.258 5.645 1.00 0.00 O ATOM 192 NE2 GLN A 44 4.979 -1.413 7.405 1.00 0.00 N ATOM 0 H GLN A 44 2.501 -3.324 3.432 1.00 0.00 H new ATOM 0 HA GLN A 44 0.506 -2.985 5.640 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.589 -1.228 4.207 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.638 -0.691 5.578 1.00 0.00 H new ATOM 0 HG2 GLN A 44 2.598 -2.511 6.988 1.00 0.00 H new ATOM 0 HG3 GLN A 44 3.504 -3.119 5.616 1.00 0.00 H new ATOM 0 HE21 GLN A 44 4.823 -2.220 8.009 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.731 -0.757 7.615 1.00 0.00 H new ATOM 201 N HIS A 45 -0.024 -2.060 2.608 1.00 0.00 N ATOM 202 CA HIS A 45 -1.064 -1.432 1.744 1.00 0.00 C ATOM 203 C HIS A 45 -2.259 -2.379 1.573 1.00 0.00 C ATOM 204 O HIS A 45 -3.379 -1.949 1.385 1.00 0.00 O ATOM 205 CB HIS A 45 -0.363 -1.160 0.404 1.00 0.00 C ATOM 206 CG HIS A 45 -0.432 -2.375 -0.482 1.00 0.00 C ATOM 207 ND1 HIS A 45 0.700 -3.067 -0.880 1.00 0.00 N ATOM 208 CD2 HIS A 45 -1.493 -3.028 -1.060 1.00 0.00 C ATOM 209 CE1 HIS A 45 0.297 -4.084 -1.666 1.00 0.00 C ATOM 210 NE2 HIS A 45 -1.029 -4.106 -1.807 1.00 0.00 N ATOM 0 H HIS A 45 0.702 -2.577 2.113 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.464 -0.514 2.175 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -0.833 -0.312 -0.094 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.678 -0.889 0.580 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.530 -2.747 -0.951 1.00 0.00 H new ATOM 0 HE1 HIS A 45 0.967 -4.795 -2.126 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.584 -4.770 -2.347 1.00 0.00 H new ATOM 218 N ILE A 46 -2.033 -3.665 1.640 1.00 0.00 N ATOM 219 CA ILE A 46 -3.168 -4.624 1.485 1.00 0.00 C ATOM 220 C ILE A 46 -4.140 -4.465 2.656 1.00 0.00 C ATOM 221 O ILE A 46 -5.317 -4.747 2.545 1.00 0.00 O ATOM 222 CB ILE A 46 -2.532 -6.022 1.484 1.00 0.00 C ATOM 223 CG1 ILE A 46 -2.167 -6.435 2.913 1.00 0.00 C ATOM 224 CG2 ILE A 46 -1.267 -6.012 0.622 1.00 0.00 C ATOM 225 CD1 ILE A 46 -1.826 -7.927 2.933 1.00 0.00 C ATOM 0 H ILE A 46 -1.119 -4.091 1.794 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.735 -4.451 0.570 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.249 -6.735 1.076 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.318 -5.851 3.268 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.999 -6.231 3.587 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.818 -7.005 0.623 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -1.525 -5.732 -0.399 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -0.556 -5.292 1.027 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.565 -8.227 3.948 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.688 -8.502 2.595 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.981 -8.116 2.270 1.00 0.00 H new ATOM 237 N TYR A 47 -3.653 -4.009 3.779 1.00 0.00 N ATOM 238 CA TYR A 47 -4.541 -3.824 4.962 1.00 0.00 C ATOM 239 C TYR A 47 -5.608 -2.773 4.653 1.00 0.00 C ATOM 240 O TYR A 47 -6.758 -2.912 5.017 1.00 0.00 O ATOM 241 CB TYR A 47 -3.614 -3.342 6.077 1.00 0.00 C ATOM 242 CG TYR A 47 -4.402 -3.174 7.354 1.00 0.00 C ATOM 243 CD1 TYR A 47 -4.551 -4.254 8.232 1.00 0.00 C ATOM 244 CD2 TYR A 47 -4.983 -1.938 7.660 1.00 0.00 C ATOM 245 CE1 TYR A 47 -5.280 -4.098 9.416 1.00 0.00 C ATOM 246 CE2 TYR A 47 -5.711 -1.781 8.845 1.00 0.00 C ATOM 247 CZ TYR A 47 -5.860 -2.862 9.722 1.00 0.00 C ATOM 248 OH TYR A 47 -6.579 -2.707 10.891 1.00 0.00 O ATOM 0 H TYR A 47 -2.676 -3.756 3.928 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.066 -4.738 5.239 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.807 -4.059 6.228 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -3.152 -2.396 5.796 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.103 -5.208 7.995 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -4.870 -1.105 6.982 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.395 -4.931 10.093 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -6.157 -0.827 9.083 1.00 0.00 H new ATOM 0 HH TYR A 47 -6.913 -1.788 10.950 1.00 0.00 H new ATOM 258 N GLU A 48 -5.233 -1.727 3.973 1.00 0.00 N ATOM 259 CA GLU A 48 -6.221 -0.669 3.626 1.00 0.00 C ATOM 260 C GLU A 48 -7.274 -1.245 2.680 1.00 0.00 C ATOM 261 O GLU A 48 -8.424 -0.852 2.701 1.00 0.00 O ATOM 262 CB GLU A 48 -5.409 0.422 2.930 1.00 0.00 C ATOM 263 CG GLU A 48 -4.408 1.021 3.921 1.00 0.00 C ATOM 264 CD GLU A 48 -3.617 2.137 3.234 1.00 0.00 C ATOM 265 OE1 GLU A 48 -3.748 2.274 2.029 1.00 0.00 O ATOM 266 OE2 GLU A 48 -2.894 2.836 3.927 1.00 0.00 O ATOM 0 H GLU A 48 -4.283 -1.559 3.642 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.746 -0.281 4.499 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.883 0.007 2.071 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -6.073 1.199 2.552 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.933 1.415 4.791 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.729 0.248 4.281 1.00 0.00 H new ATOM 273 N THR A 49 -6.891 -2.183 1.857 1.00 0.00 N ATOM 274 CA THR A 49 -7.871 -2.794 0.918 1.00 0.00 C ATOM 275 C THR A 49 -9.036 -3.388 1.710 1.00 0.00 C ATOM 276 O THR A 49 -10.174 -3.353 1.286 1.00 0.00 O ATOM 277 CB THR A 49 -7.092 -3.895 0.194 1.00 0.00 C ATOM 278 OG1 THR A 49 -5.949 -3.327 -0.432 1.00 0.00 O ATOM 279 CG2 THR A 49 -7.985 -4.545 -0.864 1.00 0.00 C ATOM 0 H THR A 49 -5.942 -2.552 1.795 1.00 0.00 H new ATOM 0 HA THR A 49 -8.291 -2.072 0.218 1.00 0.00 H new ATOM 0 HB THR A 49 -6.777 -4.652 0.913 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.447 -4.030 -0.895 1.00 0.00 H new ATOM 0 HG21 THR A 49 -7.429 -5.329 -1.378 1.00 0.00 H new ATOM 0 HG22 THR A 49 -8.862 -4.979 -0.383 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.302 -3.792 -1.585 1.00 0.00 H new ATOM 287 N TYR A 50 -8.757 -3.924 2.868 1.00 0.00 N ATOM 288 CA TYR A 50 -9.846 -4.512 3.700 1.00 0.00 C ATOM 289 C TYR A 50 -10.771 -3.402 4.200 1.00 0.00 C ATOM 290 O TYR A 50 -11.977 -3.545 4.219 1.00 0.00 O ATOM 291 CB TYR A 50 -9.133 -5.176 4.877 1.00 0.00 C ATOM 292 CG TYR A 50 -8.341 -6.365 4.388 1.00 0.00 C ATOM 293 CD1 TYR A 50 -8.970 -7.604 4.222 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.977 -6.229 4.107 1.00 0.00 C ATOM 295 CE1 TYR A 50 -8.235 -8.707 3.775 1.00 0.00 C ATOM 296 CE2 TYR A 50 -6.242 -7.332 3.658 1.00 0.00 C ATOM 297 CZ TYR A 50 -6.870 -8.572 3.492 1.00 0.00 C ATOM 298 OH TYR A 50 -6.144 -9.659 3.051 1.00 0.00 O ATOM 0 H TYR A 50 -7.823 -3.980 3.273 1.00 0.00 H new ATOM 0 HA TYR A 50 -10.458 -5.221 3.142 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.470 -4.461 5.363 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -9.861 -5.494 5.623 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -10.023 -7.709 4.439 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.492 -5.273 4.237 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -8.720 -9.663 3.648 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -5.190 -7.226 3.439 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.213 -9.392 2.901 1.00 0.00 H new