USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 107 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 X(o=0,f=0) USER MOD Single : A 41 ASN : amide:sc= -0.0694 K(o=-0.069,f=-1.7!) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 36 2.296 12.014 0.241 1.00 0.00 N ATOM 42 CA ARG A 36 2.193 10.592 0.678 1.00 0.00 C ATOM 43 C ARG A 36 0.840 10.002 0.275 1.00 0.00 C ATOM 44 O ARG A 36 0.684 8.802 0.170 1.00 0.00 O ATOM 45 CB ARG A 36 2.323 10.638 2.201 1.00 0.00 C ATOM 46 CG ARG A 36 2.017 9.256 2.777 1.00 0.00 C ATOM 47 CD ARG A 36 2.823 8.200 2.019 1.00 0.00 C ATOM 48 NE ARG A 36 2.457 6.904 2.660 1.00 0.00 N ATOM 49 CZ ARG A 36 3.033 6.538 3.773 1.00 0.00 C ATOM 50 NH1 ARG A 36 3.771 7.385 4.437 1.00 0.00 N ATOM 51 NH2 ARG A 36 2.869 5.324 4.225 1.00 0.00 N ATOM 0 HA ARG A 36 2.957 9.966 0.218 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.330 10.947 2.482 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.636 11.377 2.614 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.267 9.228 3.838 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.951 9.044 2.695 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.574 8.200 0.958 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.894 8.390 2.096 1.00 0.00 H new ATOM 0 HE ARG A 36 1.755 6.303 2.228 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.898 8.334 4.087 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.220 7.098 5.306 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.291 4.661 3.708 1.00 0.00 H new ATOM 0 HH22 ARG A 36 3.319 5.038 5.095 1.00 0.00 H new ATOM 65 N ILE A 37 -0.138 10.835 0.048 1.00 0.00 N ATOM 66 CA ILE A 37 -1.476 10.316 -0.347 1.00 0.00 C ATOM 67 C ILE A 37 -1.341 9.411 -1.569 1.00 0.00 C ATOM 68 O ILE A 37 -2.199 8.599 -1.853 1.00 0.00 O ATOM 69 CB ILE A 37 -2.301 11.558 -0.687 1.00 0.00 C ATOM 70 CG1 ILE A 37 -2.370 12.476 0.535 1.00 0.00 C ATOM 71 CG2 ILE A 37 -3.716 11.136 -1.087 1.00 0.00 C ATOM 72 CD1 ILE A 37 -2.775 11.659 1.763 1.00 0.00 C ATOM 0 H ILE A 37 -0.068 11.850 0.119 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.942 9.725 0.441 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.832 12.090 -1.515 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.403 12.950 0.703 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -3.091 13.275 0.363 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -4.305 12.021 -1.329 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -3.668 10.482 -1.958 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -4.185 10.604 -0.259 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -2.824 12.312 2.634 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.752 11.206 1.593 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -2.038 10.876 1.938 1.00 0.00 H new ATOM 84 N TRP A 38 -0.266 9.541 -2.296 1.00 0.00 N ATOM 85 CA TRP A 38 -0.080 8.680 -3.498 1.00 0.00 C ATOM 86 C TRP A 38 0.326 7.267 -3.072 1.00 0.00 C ATOM 87 O TRP A 38 -0.030 6.292 -3.703 1.00 0.00 O ATOM 88 CB TRP A 38 1.034 9.349 -4.299 1.00 0.00 C ATOM 89 CG TRP A 38 0.491 10.570 -4.966 1.00 0.00 C ATOM 90 CD1 TRP A 38 0.744 11.841 -4.580 1.00 0.00 C ATOM 91 CD2 TRP A 38 -0.393 10.661 -6.120 1.00 0.00 C ATOM 92 NE1 TRP A 38 0.074 12.707 -5.427 1.00 0.00 N ATOM 93 CE2 TRP A 38 -0.641 12.027 -6.392 1.00 0.00 C ATOM 94 CE3 TRP A 38 -0.998 9.698 -6.950 1.00 0.00 C ATOM 95 CZ2 TRP A 38 -1.460 12.425 -7.450 1.00 0.00 C ATOM 96 CZ3 TRP A 38 -1.822 10.097 -8.016 1.00 0.00 C ATOM 97 CH2 TRP A 38 -2.052 11.457 -8.265 1.00 0.00 C ATOM 0 H TRP A 38 0.488 10.202 -2.111 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.993 8.583 -4.086 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.861 9.616 -3.642 1.00 0.00 H new ATOM 0 HB3 TRP A 38 1.429 8.658 -5.044 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.367 12.133 -3.747 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.105 13.723 -5.348 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -0.828 8.647 -6.766 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.635 13.474 -7.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -2.281 9.351 -8.648 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -2.686 11.756 -9.086 1.00 0.00 H new ATOM 108 N LEU A 39 1.060 7.149 -1.999 1.00 0.00 N ATOM 109 CA LEU A 39 1.476 5.797 -1.530 1.00 0.00 C ATOM 110 C LEU A 39 0.274 5.066 -0.932 1.00 0.00 C ATOM 111 O LEU A 39 0.163 3.858 -1.011 1.00 0.00 O ATOM 112 CB LEU A 39 2.531 6.058 -0.456 1.00 0.00 C ATOM 113 CG LEU A 39 3.186 4.738 -0.051 1.00 0.00 C ATOM 114 CD1 LEU A 39 4.088 4.245 -1.184 1.00 0.00 C ATOM 115 CD2 LEU A 39 4.023 4.951 1.213 1.00 0.00 C ATOM 0 H LEU A 39 1.389 7.928 -1.428 1.00 0.00 H new ATOM 0 HA LEU A 39 1.864 5.176 -2.337 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.285 6.749 -0.833 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.072 6.529 0.413 1.00 0.00 H new ATOM 0 HG LEU A 39 2.413 3.995 0.146 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.555 3.304 -0.894 1.00 0.00 H new ATOM 0 HD12 LEU A 39 3.492 4.093 -2.084 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.861 4.987 -1.383 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.491 4.010 1.503 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.795 5.695 1.017 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.380 5.300 2.021 1.00 0.00 H new ATOM 127 N HIS A 40 -0.631 5.794 -0.338 1.00 0.00 N ATOM 128 CA HIS A 40 -1.832 5.147 0.262 1.00 0.00 C ATOM 129 C HIS A 40 -2.630 4.420 -0.819 1.00 0.00 C ATOM 130 O HIS A 40 -3.188 3.365 -0.593 1.00 0.00 O ATOM 131 CB HIS A 40 -2.648 6.297 0.855 1.00 0.00 C ATOM 132 CG HIS A 40 -3.819 5.739 1.616 1.00 0.00 C ATOM 133 ND1 HIS A 40 -3.667 5.061 2.815 1.00 0.00 N ATOM 134 CD2 HIS A 40 -5.168 5.748 1.359 1.00 0.00 C ATOM 135 CE1 HIS A 40 -4.892 4.694 3.232 1.00 0.00 C ATOM 136 NE2 HIS A 40 -5.844 5.089 2.381 1.00 0.00 N ATOM 0 H HIS A 40 -0.591 6.809 -0.242 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.571 4.405 1.017 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.023 6.897 1.516 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.997 6.957 0.061 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.634 6.198 0.495 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -5.083 4.147 4.143 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -6.850 4.939 2.463 1.00 0.00 H new ATOM 144 N ASN A 41 -2.683 4.978 -1.997 1.00 0.00 N ATOM 145 CA ASN A 41 -3.438 4.321 -3.103 1.00 0.00 C ATOM 146 C ASN A 41 -2.869 2.925 -3.368 1.00 0.00 C ATOM 147 O ASN A 41 -3.587 2.003 -3.698 1.00 0.00 O ATOM 148 CB ASN A 41 -3.226 5.226 -4.317 1.00 0.00 C ATOM 149 CG ASN A 41 -4.177 4.805 -5.439 1.00 0.00 C ATOM 150 OD1 ASN A 41 -4.914 3.849 -5.301 1.00 0.00 O ATOM 151 ND2 ASN A 41 -4.191 5.483 -6.554 1.00 0.00 N ATOM 0 H ASN A 41 -2.236 5.861 -2.242 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.495 4.196 -2.868 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.406 6.266 -4.045 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -2.193 5.160 -4.657 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.820 5.210 -7.309 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.573 6.286 -6.671 1.00 0.00 H new ATOM 158 N LEU A 42 -1.581 2.767 -3.223 1.00 0.00 N ATOM 159 CA LEU A 42 -0.962 1.432 -3.464 1.00 0.00 C ATOM 160 C LEU A 42 -1.510 0.410 -2.465 1.00 0.00 C ATOM 161 O LEU A 42 -1.673 -0.753 -2.777 1.00 0.00 O ATOM 162 CB LEU A 42 0.536 1.650 -3.246 1.00 0.00 C ATOM 163 CG LEU A 42 1.290 0.349 -3.530 1.00 0.00 C ATOM 164 CD1 LEU A 42 1.361 0.119 -5.041 1.00 0.00 C ATOM 165 CD2 LEU A 42 2.709 0.450 -2.963 1.00 0.00 C ATOM 0 H LEU A 42 -0.931 3.504 -2.948 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.177 1.046 -4.461 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.898 2.442 -3.901 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.722 1.974 -2.222 1.00 0.00 H new ATOM 0 HG LEU A 42 0.767 -0.484 -3.060 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.898 -0.808 -5.243 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.352 0.049 -5.446 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.884 0.952 -5.512 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.248 -0.476 -3.164 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.231 1.283 -3.434 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.660 0.615 -1.887 1.00 0.00 H new ATOM 177 N GLY A 43 -1.797 0.836 -1.265 1.00 0.00 N ATOM 178 CA GLY A 43 -2.336 -0.110 -0.248 1.00 0.00 C ATOM 179 C GLY A 43 -3.650 -0.708 -0.754 1.00 0.00 C ATOM 180 O GLY A 43 -3.990 -1.833 -0.449 1.00 0.00 O ATOM 0 H GLY A 43 -1.681 1.798 -0.945 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.614 -0.903 -0.055 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.500 0.409 0.696 1.00 0.00 H new ATOM 184 N GLN A 44 -4.390 0.037 -1.529 1.00 0.00 N ATOM 185 CA GLN A 44 -5.681 -0.491 -2.056 1.00 0.00 C ATOM 186 C GLN A 44 -5.423 -1.666 -3.003 1.00 0.00 C ATOM 187 O GLN A 44 -6.246 -2.547 -3.154 1.00 0.00 O ATOM 188 CB GLN A 44 -6.308 0.680 -2.813 1.00 0.00 C ATOM 189 CG GLN A 44 -7.719 0.297 -3.266 1.00 0.00 C ATOM 190 CD GLN A 44 -8.339 1.461 -4.040 1.00 0.00 C ATOM 191 OE1 GLN A 44 -7.775 2.535 -4.100 1.00 0.00 O ATOM 192 NE2 GLN A 44 -9.486 1.291 -4.641 1.00 0.00 N ATOM 0 H GLN A 44 -4.157 0.987 -1.820 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.332 -0.859 -1.263 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -6.347 1.562 -2.173 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.695 0.939 -3.676 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.682 -0.593 -3.894 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -8.336 0.051 -2.402 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -9.959 0.389 -4.591 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -9.908 2.060 -5.161 1.00 0.00 H new ATOM 201 N HIS A 45 -4.283 -1.689 -3.639 1.00 0.00 N ATOM 202 CA HIS A 45 -3.975 -2.809 -4.571 1.00 0.00 C ATOM 203 C HIS A 45 -3.878 -4.124 -3.794 1.00 0.00 C ATOM 204 O HIS A 45 -4.325 -5.159 -4.246 1.00 0.00 O ATOM 205 CB HIS A 45 -2.625 -2.453 -5.193 1.00 0.00 C ATOM 206 CG HIS A 45 -2.273 -3.474 -6.241 1.00 0.00 C ATOM 207 ND1 HIS A 45 -2.991 -3.599 -7.420 1.00 0.00 N ATOM 208 CD2 HIS A 45 -1.285 -4.425 -6.300 1.00 0.00 C ATOM 209 CE1 HIS A 45 -2.431 -4.594 -8.131 1.00 0.00 C ATOM 210 NE2 HIS A 45 -1.387 -5.132 -7.494 1.00 0.00 N ATOM 0 H HIS A 45 -3.553 -0.981 -3.553 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.747 -2.940 -5.329 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.668 -1.459 -5.638 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.854 -2.425 -4.423 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.542 -4.598 -5.536 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.783 -4.919 -9.099 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.793 -5.897 -7.814 1.00 0.00 H new ATOM 218 N ILE A 46 -3.300 -4.089 -2.624 1.00 0.00 N ATOM 219 CA ILE A 46 -3.179 -5.335 -1.816 1.00 0.00 C ATOM 220 C ILE A 46 -4.570 -5.830 -1.408 1.00 0.00 C ATOM 221 O ILE A 46 -4.754 -6.978 -1.056 1.00 0.00 O ATOM 222 CB ILE A 46 -2.361 -4.934 -0.585 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.829 -6.190 0.107 1.00 0.00 C ATOM 224 CG2 ILE A 46 -3.246 -4.150 0.388 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.763 -5.796 1.132 1.00 0.00 C ATOM 0 H ILE A 46 -2.907 -3.252 -2.193 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.703 -6.145 -2.368 1.00 0.00 H new ATOM 0 HB ILE A 46 -1.524 -4.309 -0.896 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -2.644 -6.719 0.600 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.405 -6.872 -0.630 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.662 -3.866 1.263 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.622 -3.253 -0.104 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -4.085 -4.772 0.699 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.384 -6.691 1.625 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.057 -5.285 0.627 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.202 -5.130 1.875 1.00 0.00 H new ATOM 237 N TYR A 47 -5.549 -4.968 -1.452 1.00 0.00 N ATOM 238 CA TYR A 47 -6.928 -5.385 -1.068 1.00 0.00 C ATOM 239 C TYR A 47 -7.450 -6.436 -2.049 1.00 0.00 C ATOM 240 O TYR A 47 -8.218 -7.308 -1.692 1.00 0.00 O ATOM 241 CB TYR A 47 -7.767 -4.110 -1.149 1.00 0.00 C ATOM 242 CG TYR A 47 -9.175 -4.406 -0.691 1.00 0.00 C ATOM 243 CD1 TYR A 47 -9.499 -4.334 0.670 1.00 0.00 C ATOM 244 CD2 TYR A 47 -10.155 -4.756 -1.626 1.00 0.00 C ATOM 245 CE1 TYR A 47 -10.805 -4.612 1.093 1.00 0.00 C ATOM 246 CE2 TYR A 47 -11.461 -5.032 -1.203 1.00 0.00 C ATOM 247 CZ TYR A 47 -11.786 -4.960 0.157 1.00 0.00 C ATOM 248 OH TYR A 47 -13.072 -5.234 0.575 1.00 0.00 O ATOM 0 H TYR A 47 -5.454 -3.993 -1.737 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.964 -5.831 -0.074 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -7.326 -3.331 -0.526 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.777 -3.733 -2.172 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.743 -4.064 1.392 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.904 -4.813 -2.675 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.055 -4.558 2.142 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -12.217 -5.300 -1.926 1.00 0.00 H new ATOM 0 HH TYR A 47 -13.628 -5.457 -0.201 1.00 0.00 H new