USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 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 Single : A 1 GLY N :NH3+ 180:sc= -0.059 (180deg=-0.059) USER MOD Single : A 4 HIS : no HD1:sc= -0.303 K(o=-0.3,f=-1.2) USER MOD Single : A 6 SER OG : rot 89:sc= 1.33 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.967 -0.429 0.538 1.00 0.00 N ATOM 2 CA GLY A 1 8.703 0.422 1.668 1.00 0.00 C ATOM 3 C GLY A 1 7.405 1.164 1.513 1.00 0.00 C ATOM 4 O GLY A 1 6.765 1.541 2.500 1.00 0.00 O ATOM 0 H2 GLY A 1 9.870 -0.925 0.680 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.673 -0.179 2.577 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.519 1.136 1.785 1.00 0.00 H new ATOM 8 N PHE A 2 6.995 1.353 0.288 1.00 0.00 N ATOM 9 CA PHE A 2 5.793 2.083 0.005 1.00 0.00 C ATOM 10 C PHE A 2 4.606 1.121 0.006 1.00 0.00 C ATOM 11 O PHE A 2 4.575 0.143 -0.760 1.00 0.00 O ATOM 12 CB PHE A 2 5.930 2.783 -1.345 1.00 0.00 C ATOM 13 CG PHE A 2 4.968 3.914 -1.566 1.00 0.00 C ATOM 14 CD1 PHE A 2 5.213 5.151 -0.999 1.00 0.00 C ATOM 15 CD2 PHE A 2 3.843 3.754 -2.345 1.00 0.00 C ATOM 16 CE1 PHE A 2 4.356 6.209 -1.207 1.00 0.00 C ATOM 17 CE2 PHE A 2 2.977 4.810 -2.553 1.00 0.00 C ATOM 18 CZ PHE A 2 3.234 6.038 -1.985 1.00 0.00 C ATOM 0 H PHE A 2 7.484 1.006 -0.538 1.00 0.00 H new ATOM 0 HA PHE A 2 5.625 2.841 0.770 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.946 3.165 -1.439 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.792 2.046 -2.136 1.00 0.00 H new ATOM 0 HD1 PHE A 2 6.090 5.290 -0.384 1.00 0.00 H new ATOM 0 HD2 PHE A 2 3.636 2.795 -2.797 1.00 0.00 H new ATOM 0 HE1 PHE A 2 4.564 7.170 -0.761 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.096 4.672 -3.163 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.557 6.864 -2.150 1.00 0.00 H new ATOM 28 N CYS A 3 3.673 1.372 0.874 1.00 0.00 N ATOM 29 CA CYS A 3 2.499 0.551 1.005 1.00 0.00 C ATOM 30 C CYS A 3 1.291 1.342 0.529 1.00 0.00 C ATOM 31 O CYS A 3 1.201 2.551 0.786 1.00 0.00 O ATOM 32 CB CYS A 3 2.296 0.153 2.477 1.00 0.00 C ATOM 33 SG CYS A 3 3.759 -0.597 3.306 1.00 0.00 S ATOM 0 H CYS A 3 3.702 2.161 1.520 1.00 0.00 H new ATOM 0 HA CYS A 3 2.619 -0.351 0.406 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.998 1.040 3.037 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.467 -0.553 2.533 1.00 0.00 H new ATOM 38 N HIS A 4 0.391 0.696 -0.170 1.00 0.00 N ATOM 39 CA HIS A 4 -0.820 1.341 -0.626 1.00 0.00 C ATOM 40 C HIS A 4 -1.940 0.978 0.295 1.00 0.00 C ATOM 41 O HIS A 4 -2.081 -0.190 0.692 1.00 0.00 O ATOM 42 CB HIS A 4 -1.187 0.942 -2.065 1.00 0.00 C ATOM 43 CG HIS A 4 -0.214 1.403 -3.103 1.00 0.00 C ATOM 44 ND1 HIS A 4 -0.014 0.763 -4.298 1.00 0.00 N ATOM 45 CD2 HIS A 4 0.598 2.481 -3.116 1.00 0.00 C ATOM 46 CE1 HIS A 4 0.900 1.445 -4.990 1.00 0.00 C ATOM 47 NE2 HIS A 4 1.307 2.506 -4.317 1.00 0.00 N ATOM 0 H HIS A 4 0.474 -0.285 -0.439 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.649 2.418 -0.621 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.269 -0.144 -2.118 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.171 1.348 -2.301 1.00 0.00 H new ATOM 0 HD2 HIS A 4 0.685 3.209 -2.323 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.259 1.167 -5.970 1.00 0.00 H new ATOM 0 HE2 HIS A 4 1.995 3.198 -4.613 1.00 0.00 H new ATOM 55 N ARG A 5 -2.728 1.943 0.651 1.00 0.00 N ATOM 56 CA ARG A 5 -3.818 1.705 1.533 1.00 0.00 C ATOM 57 C ARG A 5 -5.041 1.254 0.751 1.00 0.00 C ATOM 58 O ARG A 5 -5.908 2.056 0.368 1.00 0.00 O ATOM 59 CB ARG A 5 -4.127 2.912 2.411 1.00 0.00 C ATOM 60 CG ARG A 5 -5.184 2.628 3.455 1.00 0.00 C ATOM 61 CD ARG A 5 -5.483 3.841 4.293 1.00 0.00 C ATOM 62 NE ARG A 5 -6.480 3.535 5.304 1.00 0.00 N ATOM 63 CZ ARG A 5 -7.183 4.420 5.996 1.00 0.00 C ATOM 64 NH1 ARG A 5 -7.058 5.728 5.757 1.00 0.00 N ATOM 65 NH2 ARG A 5 -8.031 3.990 6.912 1.00 0.00 N ATOM 0 H ARG A 5 -2.632 2.910 0.339 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.526 0.902 2.210 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.212 3.237 2.907 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.459 3.737 1.781 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.097 2.291 2.965 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.849 1.815 4.099 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.569 4.193 4.772 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.841 4.650 3.656 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.655 2.549 5.499 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.416 6.055 5.035 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.605 6.399 6.296 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.138 2.989 7.079 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.579 4.658 7.453 1.00 0.00 H new ATOM 79 N SER A 6 -5.021 0.018 0.413 1.00 0.00 N ATOM 80 CA SER A 6 -6.102 -0.648 -0.219 1.00 0.00 C ATOM 81 C SER A 6 -6.723 -1.576 0.823 1.00 0.00 C ATOM 82 O SER A 6 -6.388 -1.470 2.007 1.00 0.00 O ATOM 83 CB SER A 6 -5.532 -1.421 -1.411 1.00 0.00 C ATOM 84 OG SER A 6 -4.359 -2.137 -1.021 1.00 0.00 O ATOM 0 H SER A 6 -4.215 -0.586 0.576 1.00 0.00 H new ATOM 0 HA SER A 6 -6.871 0.031 -0.588 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.280 -2.115 -1.794 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.293 -0.731 -2.220 1.00 0.00 H new ATOM 0 HG SER A 6 -4.612 -3.026 -0.696 1.00 0.00 H new ATOM 90 N TYR A 7 -7.604 -2.454 0.430 1.00 0.00 N ATOM 91 CA TYR A 7 -8.127 -3.415 1.371 1.00 0.00 C ATOM 92 C TYR A 7 -8.245 -4.759 0.664 1.00 0.00 C ATOM 93 O TYR A 7 -9.158 -4.949 -0.159 1.00 0.00 O ATOM 94 CB TYR A 7 -9.479 -2.968 1.937 1.00 0.00 C ATOM 95 CG TYR A 7 -9.884 -3.688 3.210 1.00 0.00 C ATOM 96 CD1 TYR A 7 -9.423 -3.242 4.438 1.00 0.00 C ATOM 97 CD2 TYR A 7 -10.728 -4.791 3.193 1.00 0.00 C ATOM 98 CE1 TYR A 7 -9.787 -3.866 5.609 1.00 0.00 C ATOM 99 CE2 TYR A 7 -11.094 -5.425 4.362 1.00 0.00 C ATOM 100 CZ TYR A 7 -10.622 -4.955 5.564 1.00 0.00 C ATOM 101 OH TYR A 7 -10.991 -5.573 6.729 1.00 0.00 O ATOM 0 H TYR A 7 -7.972 -2.527 -0.518 1.00 0.00 H new ATOM 0 HA TYR A 7 -7.448 -3.501 2.220 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -9.443 -1.897 2.134 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -10.248 -3.127 1.181 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.764 -2.387 4.477 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -11.104 -5.158 2.249 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.419 -3.502 6.557 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.747 -6.285 4.333 1.00 0.00 H new ATOM 0 HH TYR A 7 -11.585 -6.326 6.526 1.00 0.00 H new ATOM 111 N PRO A 8 -7.322 -5.702 0.919 1.00 0.00 N ATOM 112 CA PRO A 8 -6.218 -5.546 1.892 1.00 0.00 C ATOM 113 C PRO A 8 -5.112 -4.598 1.395 1.00 0.00 C ATOM 114 O PRO A 8 -4.861 -4.514 0.183 1.00 0.00 O ATOM 115 CB PRO A 8 -5.660 -6.967 2.010 1.00 0.00 C ATOM 116 CG PRO A 8 -5.964 -7.595 0.701 1.00 0.00 C ATOM 117 CD PRO A 8 -7.265 -7.006 0.244 1.00 0.00 C ATOM 0 HA PRO A 8 -6.568 -5.113 2.829 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.588 -6.957 2.206 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.129 -7.511 2.830 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.172 -7.394 -0.020 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.040 -8.678 0.798 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.294 -6.896 -0.840 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.109 -7.637 0.523 1.00 0.00 H new ATOM 125 N PRO A 9 -4.470 -3.848 2.312 1.00 0.00 N ATOM 126 CA PRO A 9 -3.392 -2.920 1.967 1.00 0.00 C ATOM 127 C PRO A 9 -2.223 -3.645 1.312 1.00 0.00 C ATOM 128 O PRO A 9 -1.611 -4.543 1.910 1.00 0.00 O ATOM 129 CB PRO A 9 -2.971 -2.302 3.313 1.00 0.00 C ATOM 130 CG PRO A 9 -3.534 -3.209 4.355 1.00 0.00 C ATOM 131 CD PRO A 9 -4.767 -3.821 3.759 1.00 0.00 C ATOM 0 HA PRO A 9 -3.715 -2.169 1.246 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.886 -2.236 3.393 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.361 -1.290 3.420 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.813 -3.978 4.632 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.774 -2.656 5.263 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.949 -4.822 4.151 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.655 -3.228 3.976 1.00 0.00 H new ATOM 139 N GLU A 10 -1.957 -3.308 0.077 1.00 0.00 N ATOM 140 CA GLU A 10 -0.894 -3.928 -0.655 1.00 0.00 C ATOM 141 C GLU A 10 0.392 -3.191 -0.428 1.00 0.00 C ATOM 142 O GLU A 10 0.475 -1.981 -0.640 1.00 0.00 O ATOM 143 CB GLU A 10 -1.193 -3.974 -2.139 1.00 0.00 C ATOM 144 CG GLU A 10 -2.450 -4.723 -2.502 1.00 0.00 C ATOM 145 CD GLU A 10 -2.618 -4.825 -3.984 1.00 0.00 C ATOM 146 OE1 GLU A 10 -3.012 -3.838 -4.616 1.00 0.00 O ATOM 147 OE2 GLU A 10 -2.343 -5.904 -4.549 1.00 0.00 O ATOM 0 H GLU A 10 -2.471 -2.598 -0.444 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.800 -4.951 -0.292 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.273 -2.953 -2.512 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.349 -4.436 -2.652 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.417 -5.723 -2.069 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.314 -4.217 -2.071 1.00 0.00 H new ATOM 154 N CYS A 11 1.381 -3.887 0.008 1.00 0.00 N ATOM 155 CA CYS A 11 2.649 -3.289 0.227 1.00 0.00 C ATOM 156 C CYS A 11 3.712 -4.158 -0.390 1.00 0.00 C ATOM 157 O CYS A 11 3.558 -5.388 -0.481 1.00 0.00 O ATOM 158 CB CYS A 11 2.907 -3.063 1.719 1.00 0.00 C ATOM 159 SG CYS A 11 4.406 -2.074 2.069 1.00 0.00 S ATOM 0 H CYS A 11 1.335 -4.883 0.222 1.00 0.00 H new ATOM 0 HA CYS A 11 2.671 -2.307 -0.246 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.043 -2.562 2.156 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.998 -4.030 2.213 1.00 0.00 H new ATOM 164 N TRP A 12 4.735 -3.532 -0.881 1.00 0.00 N ATOM 165 CA TRP A 12 5.834 -4.211 -1.511 1.00 0.00 C ATOM 166 C TRP A 12 7.087 -3.940 -0.705 1.00 0.00 C ATOM 167 O TRP A 12 7.130 -2.935 0.024 1.00 0.00 O ATOM 168 CB TRP A 12 5.979 -3.736 -2.975 1.00 0.00 C ATOM 169 CG TRP A 12 4.823 -4.157 -3.841 1.00 0.00 C ATOM 170 CD1 TRP A 12 4.754 -5.273 -4.622 1.00 0.00 C ATOM 171 CD2 TRP A 12 3.565 -3.483 -3.996 1.00 0.00 C ATOM 172 NE1 TRP A 12 3.533 -5.336 -5.248 1.00 0.00 N ATOM 173 CE2 TRP A 12 2.786 -4.253 -4.882 1.00 0.00 C ATOM 174 CE3 TRP A 12 3.021 -2.308 -3.468 1.00 0.00 C ATOM 175 CZ2 TRP A 12 1.499 -3.884 -5.250 1.00 0.00 C ATOM 176 CZ3 TRP A 12 1.744 -1.949 -3.836 1.00 0.00 C ATOM 177 CH2 TRP A 12 0.997 -2.736 -4.720 1.00 0.00 C ATOM 0 H TRP A 12 4.836 -2.517 -0.857 1.00 0.00 H new ATOM 0 HA TRP A 12 5.658 -5.286 -1.537 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.064 -2.649 -2.993 1.00 0.00 H new ATOM 0 HB3 TRP A 12 6.904 -4.135 -3.392 1.00 0.00 H new ATOM 0 HD1 TRP A 12 5.544 -6.001 -4.732 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.232 -6.074 -5.885 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.591 -1.695 -2.786 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 0.918 -4.486 -5.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 1.311 -1.044 -3.436 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -0.002 -2.424 -4.988 1.00 0.00 H new ATOM 188 N PRO A 13 8.140 -4.796 -0.815 1.00 0.00 N ATOM 189 CA PRO A 13 9.426 -4.640 -0.063 1.00 0.00 C ATOM 190 C PRO A 13 10.239 -3.375 -0.446 1.00 0.00 C ATOM 191 O PRO A 13 11.434 -3.278 -0.174 1.00 0.00 O ATOM 192 CB PRO A 13 10.206 -5.909 -0.431 1.00 0.00 C ATOM 193 CG PRO A 13 9.618 -6.362 -1.715 1.00 0.00 C ATOM 194 CD PRO A 13 8.161 -6.027 -1.642 1.00 0.00 C ATOM 0 HA PRO A 13 9.239 -4.515 1.003 1.00 0.00 H new ATOM 0 HB2 PRO A 13 11.271 -5.701 -0.536 1.00 0.00 H new ATOM 0 HB3 PRO A 13 10.105 -6.672 0.341 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.092 -5.861 -2.559 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.766 -7.433 -1.856 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.737 -5.855 -2.631 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.585 -6.831 -1.183 1.00 0.00 H new ATOM 202 N ASN A 14 9.573 -2.434 -1.062 1.00 0.00 N ATOM 203 CA ASN A 14 10.142 -1.160 -1.436 1.00 0.00 C ATOM 204 C ASN A 14 9.988 -0.192 -0.268 1.00 0.00 C ATOM 205 O ASN A 14 10.784 0.732 -0.090 1.00 0.00 O ATOM 206 CB ASN A 14 9.404 -0.609 -2.666 1.00 0.00 C ATOM 207 CG ASN A 14 9.913 0.751 -3.120 1.00 0.00 C ATOM 208 OD1 ASN A 14 9.435 1.791 -2.673 1.00 0.00 O ATOM 209 ND2 ASN A 14 10.852 0.753 -4.015 1.00 0.00 N ATOM 0 H ASN A 14 8.593 -2.533 -1.326 1.00 0.00 H new ATOM 0 HA ASN A 14 11.198 -1.281 -1.679 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.504 -1.318 -3.488 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.341 -0.533 -2.438 1.00 0.00 H new ATOM 0 HD21 ASN A 14 11.217 1.637 -4.370 1.00 0.00 H new ATOM 0 HD22 ASN A 14 11.226 -0.130 -4.364 1.00 0.00 H new TER 216 ASN A 14