USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 97 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD Set 1.1: A 4 HIS : no HE2:sc= 0.32 K(o=2.1,f=-3.9!) USER MOD Set 1.2: A 6 SER OG : rot 77:sc= 1.79 USER MOD Single : A 1 GLY N :NH3+ 152:sc= -0.134 (180deg=-0.749) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc=-0.00984 X(o=-0.0098,f=-0.0098) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.127 -0.589 0.374 1.00 0.00 N ATOM 2 CA GLY A 1 8.817 0.277 1.478 1.00 0.00 C ATOM 3 C GLY A 1 7.676 1.196 1.151 1.00 0.00 C ATOM 4 O GLY A 1 7.713 2.388 1.463 1.00 0.00 O ATOM 0 H2 GLY A 1 10.133 -0.851 0.410 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.564 -0.322 2.352 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.697 0.865 1.739 1.00 0.00 H new ATOM 8 N PHE A 2 6.660 0.659 0.525 1.00 0.00 N ATOM 9 CA PHE A 2 5.522 1.447 0.131 1.00 0.00 C ATOM 10 C PHE A 2 4.262 0.636 0.324 1.00 0.00 C ATOM 11 O PHE A 2 4.214 -0.544 -0.056 1.00 0.00 O ATOM 12 CB PHE A 2 5.669 1.911 -1.335 1.00 0.00 C ATOM 13 CG PHE A 2 4.570 2.831 -1.816 1.00 0.00 C ATOM 14 CD1 PHE A 2 4.487 4.134 -1.353 1.00 0.00 C ATOM 15 CD2 PHE A 2 3.637 2.397 -2.738 1.00 0.00 C ATOM 16 CE1 PHE A 2 3.492 4.980 -1.798 1.00 0.00 C ATOM 17 CE2 PHE A 2 2.637 3.238 -3.184 1.00 0.00 C ATOM 18 CZ PHE A 2 2.564 4.532 -2.714 1.00 0.00 C ATOM 0 H PHE A 2 6.599 -0.328 0.276 1.00 0.00 H new ATOM 0 HA PHE A 2 5.463 2.339 0.754 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.626 2.420 -1.447 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.698 1.032 -1.979 1.00 0.00 H new ATOM 0 HD1 PHE A 2 5.210 4.492 -0.635 1.00 0.00 H new ATOM 0 HD2 PHE A 2 3.691 1.386 -3.115 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.440 5.994 -1.429 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.912 2.882 -3.901 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.783 5.192 -3.062 1.00 0.00 H new ATOM 28 N CYS A 3 3.286 1.237 0.945 1.00 0.00 N ATOM 29 CA CYS A 3 2.023 0.609 1.191 1.00 0.00 C ATOM 30 C CYS A 3 0.897 1.378 0.554 1.00 0.00 C ATOM 31 O CYS A 3 0.705 2.579 0.801 1.00 0.00 O ATOM 32 CB CYS A 3 1.756 0.434 2.687 1.00 0.00 C ATOM 33 SG CYS A 3 2.801 -0.815 3.507 1.00 0.00 S ATOM 0 H CYS A 3 3.349 2.192 1.299 1.00 0.00 H new ATOM 0 HA CYS A 3 2.071 -0.381 0.737 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.903 1.393 3.183 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.710 0.161 2.826 1.00 0.00 H new ATOM 38 N HIS A 4 0.179 0.698 -0.275 1.00 0.00 N ATOM 39 CA HIS A 4 -0.988 1.219 -0.903 1.00 0.00 C ATOM 40 C HIS A 4 -2.131 1.003 0.068 1.00 0.00 C ATOM 41 O HIS A 4 -2.378 -0.129 0.487 1.00 0.00 O ATOM 42 CB HIS A 4 -1.247 0.448 -2.205 1.00 0.00 C ATOM 43 CG HIS A 4 -2.411 0.933 -3.017 1.00 0.00 C ATOM 44 ND1 HIS A 4 -3.662 0.358 -2.989 1.00 0.00 N ATOM 45 CD2 HIS A 4 -2.481 1.940 -3.914 1.00 0.00 C ATOM 46 CE1 HIS A 4 -4.441 1.018 -3.849 1.00 0.00 C ATOM 47 NE2 HIS A 4 -3.769 1.996 -4.443 1.00 0.00 N ATOM 0 H HIS A 4 0.394 -0.263 -0.542 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.880 2.276 -1.147 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.350 0.497 -2.822 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.408 -0.602 -1.960 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -3.944 -0.434 -2.412 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.667 2.598 -4.180 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.479 0.787 -4.036 1.00 0.00 H new ATOM 55 N ARG A 5 -2.789 2.056 0.474 1.00 0.00 N ATOM 56 CA ARG A 5 -3.881 1.921 1.409 1.00 0.00 C ATOM 57 C ARG A 5 -5.134 1.454 0.729 1.00 0.00 C ATOM 58 O ARG A 5 -5.881 2.230 0.141 1.00 0.00 O ATOM 59 CB ARG A 5 -4.125 3.175 2.245 1.00 0.00 C ATOM 60 CG ARG A 5 -3.025 3.473 3.255 1.00 0.00 C ATOM 61 CD ARG A 5 -2.794 2.284 4.187 1.00 0.00 C ATOM 62 NE ARG A 5 -4.024 1.853 4.884 1.00 0.00 N ATOM 63 CZ ARG A 5 -4.130 0.723 5.607 1.00 0.00 C ATOM 64 NH1 ARG A 5 -3.092 -0.099 5.719 1.00 0.00 N ATOM 65 NH2 ARG A 5 -5.272 0.417 6.219 1.00 0.00 N ATOM 0 H ARG A 5 -2.592 3.012 0.176 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.576 1.150 2.116 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.231 4.029 1.576 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.071 3.066 2.776 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.100 3.712 2.730 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.294 4.351 3.842 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.397 1.448 3.610 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.038 2.549 4.926 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.847 2.452 4.812 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.211 0.126 5.256 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.176 -0.955 6.268 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.075 1.041 6.142 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.344 -0.442 6.765 1.00 0.00 H new ATOM 79 N SER A 6 -5.312 0.186 0.773 1.00 0.00 N ATOM 80 CA SER A 6 -6.424 -0.478 0.199 1.00 0.00 C ATOM 81 C SER A 6 -6.829 -1.599 1.130 1.00 0.00 C ATOM 82 O SER A 6 -6.348 -1.657 2.272 1.00 0.00 O ATOM 83 CB SER A 6 -6.010 -1.007 -1.171 1.00 0.00 C ATOM 84 OG SER A 6 -4.715 -1.633 -1.119 1.00 0.00 O ATOM 0 H SER A 6 -4.657 -0.447 1.231 1.00 0.00 H new ATOM 0 HA SER A 6 -7.275 0.190 0.066 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.750 -1.725 -1.525 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.992 -0.188 -1.890 1.00 0.00 H new ATOM 0 HG SER A 6 -4.797 -2.521 -0.712 1.00 0.00 H new ATOM 90 N TYR A 7 -7.689 -2.464 0.684 1.00 0.00 N ATOM 91 CA TYR A 7 -8.083 -3.598 1.459 1.00 0.00 C ATOM 92 C TYR A 7 -8.049 -4.848 0.578 1.00 0.00 C ATOM 93 O TYR A 7 -8.910 -5.017 -0.305 1.00 0.00 O ATOM 94 CB TYR A 7 -9.477 -3.372 2.067 1.00 0.00 C ATOM 95 CG TYR A 7 -10.002 -4.540 2.865 1.00 0.00 C ATOM 96 CD1 TYR A 7 -9.438 -4.887 4.086 1.00 0.00 C ATOM 97 CD2 TYR A 7 -11.066 -5.295 2.401 1.00 0.00 C ATOM 98 CE1 TYR A 7 -9.920 -5.953 4.812 1.00 0.00 C ATOM 99 CE2 TYR A 7 -11.552 -6.356 3.121 1.00 0.00 C ATOM 100 CZ TYR A 7 -10.977 -6.684 4.324 1.00 0.00 C ATOM 101 OH TYR A 7 -11.464 -7.744 5.040 1.00 0.00 O ATOM 0 H TYR A 7 -8.138 -2.402 -0.230 1.00 0.00 H new ATOM 0 HA TYR A 7 -7.387 -3.739 2.286 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -9.442 -2.493 2.711 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -10.180 -3.150 1.264 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.609 -4.312 4.472 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -11.521 -5.044 1.455 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.470 -6.213 5.759 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -12.384 -6.932 2.743 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.212 -8.151 4.554 1.00 0.00 H new ATOM 111 N PRO A 8 -7.026 -5.714 0.727 1.00 0.00 N ATOM 112 CA PRO A 8 -5.902 -5.522 1.677 1.00 0.00 C ATOM 113 C PRO A 8 -4.896 -4.459 1.180 1.00 0.00 C ATOM 114 O PRO A 8 -4.825 -4.177 -0.028 1.00 0.00 O ATOM 115 CB PRO A 8 -5.223 -6.899 1.685 1.00 0.00 C ATOM 116 CG PRO A 8 -5.512 -7.462 0.345 1.00 0.00 C ATOM 117 CD PRO A 8 -6.887 -6.977 -0.021 1.00 0.00 C ATOM 0 HA PRO A 8 -6.244 -5.177 2.653 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.150 -6.812 1.856 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.621 -7.534 2.477 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.774 -7.130 -0.385 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.475 -8.551 0.363 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.982 -6.818 -1.095 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.654 -7.697 0.264 1.00 0.00 H new ATOM 125 N PRO A 9 -4.164 -3.812 2.094 1.00 0.00 N ATOM 126 CA PRO A 9 -3.148 -2.836 1.728 1.00 0.00 C ATOM 127 C PRO A 9 -1.963 -3.506 1.036 1.00 0.00 C ATOM 128 O PRO A 9 -1.333 -4.421 1.598 1.00 0.00 O ATOM 129 CB PRO A 9 -2.718 -2.230 3.070 1.00 0.00 C ATOM 130 CG PRO A 9 -3.084 -3.250 4.093 1.00 0.00 C ATOM 131 CD PRO A 9 -4.293 -3.959 3.559 1.00 0.00 C ATOM 0 HA PRO A 9 -3.522 -2.091 1.026 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.648 -2.024 3.084 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.227 -1.284 3.257 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.264 -3.949 4.258 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.300 -2.780 5.052 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.307 -5.007 3.857 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.216 -3.511 3.927 1.00 0.00 H new ATOM 139 N GLU A 10 -1.692 -3.100 -0.178 1.00 0.00 N ATOM 140 CA GLU A 10 -0.588 -3.651 -0.932 1.00 0.00 C ATOM 141 C GLU A 10 0.717 -3.040 -0.456 1.00 0.00 C ATOM 142 O GLU A 10 0.970 -1.860 -0.673 1.00 0.00 O ATOM 143 CB GLU A 10 -0.763 -3.400 -2.434 1.00 0.00 C ATOM 144 CG GLU A 10 -1.977 -4.067 -3.060 1.00 0.00 C ATOM 145 CD GLU A 10 -1.944 -5.569 -2.929 1.00 0.00 C ATOM 146 OE1 GLU A 10 -1.114 -6.228 -3.599 1.00 0.00 O ATOM 147 OE2 GLU A 10 -2.761 -6.128 -2.170 1.00 0.00 O ATOM 0 H GLU A 10 -2.224 -2.383 -0.672 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.568 -4.728 -0.767 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.831 -2.325 -2.602 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.131 -3.748 -2.952 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.882 -3.684 -2.587 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.031 -3.799 -4.115 1.00 0.00 H new ATOM 154 N CYS A 11 1.500 -3.811 0.225 1.00 0.00 N ATOM 155 CA CYS A 11 2.768 -3.348 0.706 1.00 0.00 C ATOM 156 C CYS A 11 3.864 -4.065 -0.006 1.00 0.00 C ATOM 157 O CYS A 11 3.933 -5.286 0.021 1.00 0.00 O ATOM 158 CB CYS A 11 2.905 -3.553 2.204 1.00 0.00 C ATOM 159 SG CYS A 11 1.772 -2.550 3.221 1.00 0.00 S ATOM 0 H CYS A 11 1.283 -4.778 0.465 1.00 0.00 H new ATOM 0 HA CYS A 11 2.836 -2.278 0.508 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.737 -4.606 2.429 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.930 -3.325 2.495 1.00 0.00 H new ATOM 164 N TRP A 12 4.703 -3.324 -0.647 1.00 0.00 N ATOM 165 CA TRP A 12 5.794 -3.900 -1.379 1.00 0.00 C ATOM 166 C TRP A 12 7.076 -3.712 -0.589 1.00 0.00 C ATOM 167 O TRP A 12 7.219 -2.697 0.114 1.00 0.00 O ATOM 168 CB TRP A 12 5.911 -3.250 -2.758 1.00 0.00 C ATOM 169 CG TRP A 12 4.696 -3.440 -3.622 1.00 0.00 C ATOM 170 CD1 TRP A 12 4.408 -4.516 -4.410 1.00 0.00 C ATOM 171 CD2 TRP A 12 3.608 -2.520 -3.789 1.00 0.00 C ATOM 172 NE1 TRP A 12 3.205 -4.325 -5.048 1.00 0.00 N ATOM 173 CE2 TRP A 12 2.698 -3.107 -4.685 1.00 0.00 C ATOM 174 CE3 TRP A 12 3.316 -1.262 -3.264 1.00 0.00 C ATOM 175 CZ2 TRP A 12 1.521 -2.476 -5.065 1.00 0.00 C ATOM 176 CZ3 TRP A 12 2.146 -0.638 -3.645 1.00 0.00 C ATOM 177 CH2 TRP A 12 1.264 -1.247 -4.538 1.00 0.00 C ATOM 0 H TRP A 12 4.658 -2.306 -0.682 1.00 0.00 H new ATOM 0 HA TRP A 12 5.614 -4.965 -1.524 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.093 -2.183 -2.632 1.00 0.00 H new ATOM 0 HB3 TRP A 12 6.779 -3.663 -3.272 1.00 0.00 H new ATOM 0 HD1 TRP A 12 5.033 -5.390 -4.517 1.00 0.00 H new ATOM 0 HE1 TRP A 12 2.762 -4.984 -5.688 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.993 -0.785 -2.572 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 0.833 -2.944 -5.754 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 1.909 0.337 -3.246 1.00 0.00 H new ATOM 0 HH2 TRP A 12 0.357 -0.732 -4.818 1.00 0.00 H new ATOM 188 N PRO A 13 8.048 -4.663 -0.707 1.00 0.00 N ATOM 189 CA PRO A 13 9.351 -4.619 0.020 1.00 0.00 C ATOM 190 C PRO A 13 10.221 -3.395 -0.346 1.00 0.00 C ATOM 191 O PRO A 13 11.319 -3.221 0.160 1.00 0.00 O ATOM 192 CB PRO A 13 10.043 -5.920 -0.405 1.00 0.00 C ATOM 193 CG PRO A 13 9.380 -6.296 -1.681 1.00 0.00 C ATOM 194 CD PRO A 13 7.950 -5.885 -1.528 1.00 0.00 C ATOM 0 HA PRO A 13 9.199 -4.527 1.095 1.00 0.00 H new ATOM 0 HB2 PRO A 13 11.114 -5.773 -0.543 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.923 -6.698 0.349 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.845 -5.791 -2.528 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.462 -7.367 -1.865 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.480 -5.688 -2.492 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.358 -6.657 -1.036 1.00 0.00 H new ATOM 202 N ASN A 14 9.702 -2.575 -1.239 1.00 0.00 N ATOM 203 CA ASN A 14 10.300 -1.306 -1.618 1.00 0.00 C ATOM 204 C ASN A 14 10.065 -0.273 -0.503 1.00 0.00 C ATOM 205 O ASN A 14 10.726 0.772 -0.437 1.00 0.00 O ATOM 206 CB ASN A 14 9.678 -0.834 -2.950 1.00 0.00 C ATOM 207 CG ASN A 14 10.086 0.573 -3.378 1.00 0.00 C ATOM 208 OD1 ASN A 14 11.124 0.760 -3.996 1.00 0.00 O ATOM 209 ND2 ASN A 14 9.240 1.550 -3.120 1.00 0.00 N ATOM 0 H ASN A 14 8.833 -2.776 -1.734 1.00 0.00 H new ATOM 0 HA ASN A 14 11.375 -1.422 -1.755 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.960 -1.535 -3.736 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.592 -0.873 -2.863 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.443 2.497 -3.439 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.383 1.359 -2.602 1.00 0.00 H new