USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 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+ 156:sc= -0.0434 (180deg=-0.323) USER MOD Single : A 4 HIS : no HD1:sc= -0.215 X(o=-0.22,f=0) USER MOD Single : A 6 SER OG : rot 91:sc= 0.504 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.111 X(o=-0.11,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.379 -0.376 0.445 1.00 0.00 N ATOM 2 CA GLY A 1 9.062 0.566 1.479 1.00 0.00 C ATOM 3 C GLY A 1 7.914 1.410 1.043 1.00 0.00 C ATOM 4 O GLY A 1 7.908 2.624 1.221 1.00 0.00 O ATOM 0 H2 GLY A 1 10.371 -0.673 0.538 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.812 0.041 2.401 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.928 1.193 1.694 1.00 0.00 H new ATOM 8 N PHE A 2 6.946 0.771 0.443 1.00 0.00 N ATOM 9 CA PHE A 2 5.818 1.461 -0.097 1.00 0.00 C ATOM 10 C PHE A 2 4.576 0.617 0.095 1.00 0.00 C ATOM 11 O PHE A 2 4.452 -0.467 -0.492 1.00 0.00 O ATOM 12 CB PHE A 2 6.072 1.741 -1.588 1.00 0.00 C ATOM 13 CG PHE A 2 5.013 2.554 -2.272 1.00 0.00 C ATOM 14 CD1 PHE A 2 4.092 1.956 -3.116 1.00 0.00 C ATOM 15 CD2 PHE A 2 4.948 3.920 -2.080 1.00 0.00 C ATOM 16 CE1 PHE A 2 3.128 2.705 -3.752 1.00 0.00 C ATOM 17 CE2 PHE A 2 3.986 4.674 -2.713 1.00 0.00 C ATOM 18 CZ PHE A 2 3.076 4.066 -3.550 1.00 0.00 C ATOM 0 H PHE A 2 6.922 -0.241 0.318 1.00 0.00 H new ATOM 0 HA PHE A 2 5.669 2.411 0.417 1.00 0.00 H new ATOM 0 HB2 PHE A 2 7.026 2.259 -1.687 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.170 0.789 -2.109 1.00 0.00 H new ATOM 0 HD1 PHE A 2 4.131 0.889 -3.277 1.00 0.00 H new ATOM 0 HD2 PHE A 2 5.660 4.402 -1.426 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.415 2.227 -4.407 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.945 5.741 -2.554 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.322 4.657 -4.048 1.00 0.00 H new ATOM 28 N CYS A 3 3.696 1.075 0.940 1.00 0.00 N ATOM 29 CA CYS A 3 2.449 0.394 1.181 1.00 0.00 C ATOM 30 C CYS A 3 1.327 1.253 0.634 1.00 0.00 C ATOM 31 O CYS A 3 1.382 2.482 0.733 1.00 0.00 O ATOM 32 CB CYS A 3 2.226 0.155 2.688 1.00 0.00 C ATOM 33 SG CYS A 3 3.546 -0.782 3.588 1.00 0.00 S ATOM 0 H CYS A 3 3.820 1.930 1.482 1.00 0.00 H new ATOM 0 HA CYS A 3 2.471 -0.578 0.688 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.107 1.124 3.172 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.285 -0.380 2.812 1.00 0.00 H new ATOM 38 N HIS A 4 0.344 0.646 0.032 1.00 0.00 N ATOM 39 CA HIS A 4 -0.771 1.390 -0.480 1.00 0.00 C ATOM 40 C HIS A 4 -1.986 1.077 0.372 1.00 0.00 C ATOM 41 O HIS A 4 -2.175 -0.069 0.795 1.00 0.00 O ATOM 42 CB HIS A 4 -1.024 1.064 -1.967 1.00 0.00 C ATOM 43 CG HIS A 4 -2.112 1.888 -2.600 1.00 0.00 C ATOM 44 ND1 HIS A 4 -1.900 3.095 -3.222 1.00 0.00 N ATOM 45 CD2 HIS A 4 -3.445 1.664 -2.672 1.00 0.00 C ATOM 46 CE1 HIS A 4 -3.075 3.562 -3.638 1.00 0.00 C ATOM 47 NE2 HIS A 4 -4.053 2.727 -3.326 1.00 0.00 N ATOM 0 H HIS A 4 0.292 -0.362 -0.116 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.557 2.457 -0.429 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.099 1.214 -2.523 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.283 0.009 -2.058 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.955 0.795 -2.282 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.212 4.497 -4.160 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.047 2.841 -3.525 1.00 0.00 H new ATOM 55 N ARG A 5 -2.794 2.071 0.642 1.00 0.00 N ATOM 56 CA ARG A 5 -3.950 1.870 1.479 1.00 0.00 C ATOM 57 C ARG A 5 -5.122 1.338 0.683 1.00 0.00 C ATOM 58 O ARG A 5 -6.012 2.086 0.258 1.00 0.00 O ATOM 59 CB ARG A 5 -4.345 3.129 2.253 1.00 0.00 C ATOM 60 CG ARG A 5 -3.225 3.740 3.085 1.00 0.00 C ATOM 61 CD ARG A 5 -2.556 2.718 3.990 1.00 0.00 C ATOM 62 NE ARG A 5 -3.495 2.063 4.899 1.00 0.00 N ATOM 63 CZ ARG A 5 -3.241 0.951 5.601 1.00 0.00 C ATOM 64 NH1 ARG A 5 -2.043 0.368 5.540 1.00 0.00 N ATOM 65 NH2 ARG A 5 -4.180 0.438 6.380 1.00 0.00 N ATOM 0 H ARG A 5 -2.674 3.023 0.297 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.667 1.120 2.217 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.704 3.877 1.546 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.179 2.888 2.912 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.479 4.178 2.421 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.627 4.551 3.692 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.065 1.963 3.376 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.777 3.210 4.573 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.417 2.486 5.007 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.310 0.769 4.955 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.860 -0.479 6.079 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.092 0.889 6.444 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.991 -0.409 6.916 1.00 0.00 H new ATOM 79 N SER A 6 -5.061 0.088 0.401 1.00 0.00 N ATOM 80 CA SER A 6 -6.107 -0.617 -0.263 1.00 0.00 C ATOM 81 C SER A 6 -6.801 -1.510 0.769 1.00 0.00 C ATOM 82 O SER A 6 -6.597 -1.329 1.982 1.00 0.00 O ATOM 83 CB SER A 6 -5.472 -1.434 -1.393 1.00 0.00 C ATOM 84 OG SER A 6 -4.316 -2.124 -0.925 1.00 0.00 O ATOM 0 H SER A 6 -4.257 -0.496 0.632 1.00 0.00 H new ATOM 0 HA SER A 6 -6.853 0.050 -0.695 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.196 -2.149 -1.783 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.200 -0.775 -2.217 1.00 0.00 H new ATOM 0 HG SER A 6 -4.573 -3.015 -0.609 1.00 0.00 H new ATOM 90 N TYR A 7 -7.613 -2.434 0.331 1.00 0.00 N ATOM 91 CA TYR A 7 -8.228 -3.366 1.231 1.00 0.00 C ATOM 92 C TYR A 7 -8.360 -4.705 0.515 1.00 0.00 C ATOM 93 O TYR A 7 -9.207 -4.846 -0.372 1.00 0.00 O ATOM 94 CB TYR A 7 -9.597 -2.852 1.699 1.00 0.00 C ATOM 95 CG TYR A 7 -10.171 -3.607 2.880 1.00 0.00 C ATOM 96 CD1 TYR A 7 -9.695 -3.372 4.159 1.00 0.00 C ATOM 97 CD2 TYR A 7 -11.196 -4.530 2.725 1.00 0.00 C ATOM 98 CE1 TYR A 7 -10.211 -4.028 5.246 1.00 0.00 C ATOM 99 CE2 TYR A 7 -11.717 -5.197 3.816 1.00 0.00 C ATOM 100 CZ TYR A 7 -11.221 -4.939 5.074 1.00 0.00 C ATOM 101 OH TYR A 7 -11.740 -5.587 6.166 1.00 0.00 O ATOM 0 H TYR A 7 -7.864 -2.560 -0.650 1.00 0.00 H new ATOM 0 HA TYR A 7 -7.611 -3.485 2.121 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -9.506 -1.799 1.964 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -10.299 -2.912 0.867 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.899 -2.656 4.303 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -11.591 -4.729 1.740 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.824 -3.828 6.234 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -12.510 -5.918 3.683 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.449 -6.199 5.877 1.00 0.00 H new ATOM 111 N PRO A 8 -7.500 -5.694 0.827 1.00 0.00 N ATOM 112 CA PRO A 8 -6.417 -5.571 1.832 1.00 0.00 C ATOM 113 C PRO A 8 -5.286 -4.634 1.366 1.00 0.00 C ATOM 114 O PRO A 8 -5.030 -4.510 0.153 1.00 0.00 O ATOM 115 CB PRO A 8 -5.891 -7.010 1.955 1.00 0.00 C ATOM 116 CG PRO A 8 -6.204 -7.632 0.643 1.00 0.00 C ATOM 117 CD PRO A 8 -7.509 -7.030 0.206 1.00 0.00 C ATOM 0 HA PRO A 8 -6.776 -5.144 2.768 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.820 -7.026 2.157 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.377 -7.542 2.773 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.417 -7.429 -0.084 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.284 -8.715 0.733 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.578 -6.967 -0.880 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.358 -7.624 0.545 1.00 0.00 H new ATOM 125 N PRO A 9 -4.643 -3.918 2.304 1.00 0.00 N ATOM 126 CA PRO A 9 -3.552 -3.002 1.984 1.00 0.00 C ATOM 127 C PRO A 9 -2.325 -3.739 1.446 1.00 0.00 C ATOM 128 O PRO A 9 -1.662 -4.501 2.173 1.00 0.00 O ATOM 129 CB PRO A 9 -3.240 -2.305 3.314 1.00 0.00 C ATOM 130 CG PRO A 9 -3.777 -3.214 4.366 1.00 0.00 C ATOM 131 CD PRO A 9 -4.939 -3.937 3.753 1.00 0.00 C ATOM 0 HA PRO A 9 -3.829 -2.300 1.197 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.168 -2.151 3.436 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.711 -1.323 3.364 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.013 -3.918 4.697 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.091 -2.649 5.243 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.020 -4.956 4.131 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.882 -3.438 3.975 1.00 0.00 H new ATOM 139 N GLU A 10 -2.048 -3.546 0.179 1.00 0.00 N ATOM 140 CA GLU A 10 -0.924 -4.189 -0.447 1.00 0.00 C ATOM 141 C GLU A 10 0.311 -3.360 -0.226 1.00 0.00 C ATOM 142 O GLU A 10 0.265 -2.125 -0.289 1.00 0.00 O ATOM 143 CB GLU A 10 -1.164 -4.410 -1.941 1.00 0.00 C ATOM 144 CG GLU A 10 -2.370 -5.278 -2.246 1.00 0.00 C ATOM 145 CD GLU A 10 -2.446 -5.669 -3.697 1.00 0.00 C ATOM 146 OE1 GLU A 10 -3.102 -4.960 -4.499 1.00 0.00 O ATOM 147 OE2 GLU A 10 -1.859 -6.702 -4.066 1.00 0.00 O ATOM 0 H GLU A 10 -2.591 -2.944 -0.440 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.789 -5.171 0.007 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.293 -3.442 -2.426 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.277 -4.870 -2.378 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.331 -6.178 -1.632 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.278 -4.743 -1.969 1.00 0.00 H new ATOM 154 N CYS A 11 1.399 -4.005 0.048 1.00 0.00 N ATOM 155 CA CYS A 11 2.615 -3.308 0.306 1.00 0.00 C ATOM 156 C CYS A 11 3.754 -4.021 -0.377 1.00 0.00 C ATOM 157 O CYS A 11 3.723 -5.242 -0.546 1.00 0.00 O ATOM 158 CB CYS A 11 2.849 -3.183 1.817 1.00 0.00 C ATOM 159 SG CYS A 11 4.288 -2.154 2.283 1.00 0.00 S ATOM 0 H CYS A 11 1.469 -5.021 0.099 1.00 0.00 H new ATOM 0 HA CYS A 11 2.552 -2.297 -0.097 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.954 -2.762 2.276 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.982 -4.181 2.234 1.00 0.00 H new ATOM 164 N TRP A 12 4.727 -3.269 -0.798 1.00 0.00 N ATOM 165 CA TRP A 12 5.860 -3.793 -1.502 1.00 0.00 C ATOM 166 C TRP A 12 7.107 -3.572 -0.657 1.00 0.00 C ATOM 167 O TRP A 12 7.188 -2.565 0.072 1.00 0.00 O ATOM 168 CB TRP A 12 5.986 -3.100 -2.881 1.00 0.00 C ATOM 169 CG TRP A 12 4.796 -3.337 -3.783 1.00 0.00 C ATOM 170 CD1 TRP A 12 4.677 -4.291 -4.748 1.00 0.00 C ATOM 171 CD2 TRP A 12 3.550 -2.613 -3.789 1.00 0.00 C ATOM 172 NE1 TRP A 12 3.438 -4.212 -5.348 1.00 0.00 N ATOM 173 CE2 TRP A 12 2.732 -3.190 -4.776 1.00 0.00 C ATOM 174 CE3 TRP A 12 3.053 -1.537 -3.051 1.00 0.00 C ATOM 175 CZ2 TRP A 12 1.451 -2.728 -5.041 1.00 0.00 C ATOM 176 CZ3 TRP A 12 1.783 -1.081 -3.314 1.00 0.00 C ATOM 177 CH2 TRP A 12 0.995 -1.674 -4.300 1.00 0.00 C ATOM 0 H TRP A 12 4.757 -2.259 -0.660 1.00 0.00 H new ATOM 0 HA TRP A 12 5.737 -4.862 -1.676 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.111 -2.028 -2.730 1.00 0.00 H new ATOM 0 HB3 TRP A 12 6.887 -3.459 -3.379 1.00 0.00 H new ATOM 0 HD1 TRP A 12 5.443 -5.007 -5.006 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.102 -4.818 -6.097 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.656 -1.071 -2.286 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 0.837 -3.184 -5.804 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 1.389 -0.250 -2.748 1.00 0.00 H new ATOM 0 HH2 TRP A 12 0.002 -1.292 -4.482 1.00 0.00 H new ATOM 188 N PRO A 13 8.112 -4.481 -0.743 1.00 0.00 N ATOM 189 CA PRO A 13 9.367 -4.399 0.052 1.00 0.00 C ATOM 190 C PRO A 13 10.270 -3.221 -0.347 1.00 0.00 C ATOM 191 O PRO A 13 11.397 -3.104 0.096 1.00 0.00 O ATOM 192 CB PRO A 13 10.066 -5.730 -0.233 1.00 0.00 C ATOM 193 CG PRO A 13 9.518 -6.182 -1.538 1.00 0.00 C ATOM 194 CD PRO A 13 8.097 -5.691 -1.596 1.00 0.00 C ATOM 0 HA PRO A 13 9.151 -4.228 1.107 1.00 0.00 H new ATOM 0 HB2 PRO A 13 11.148 -5.605 -0.281 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.864 -6.458 0.553 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.102 -5.779 -2.365 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.557 -7.268 -1.620 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.795 -5.458 -2.617 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.399 -6.438 -1.219 1.00 0.00 H new ATOM 202 N ASN A 14 9.737 -2.355 -1.172 1.00 0.00 N ATOM 203 CA ASN A 14 10.400 -1.134 -1.609 1.00 0.00 C ATOM 204 C ASN A 14 10.182 -0.045 -0.548 1.00 0.00 C ATOM 205 O ASN A 14 10.739 1.057 -0.622 1.00 0.00 O ATOM 206 CB ASN A 14 9.805 -0.705 -2.972 1.00 0.00 C ATOM 207 CG ASN A 14 10.379 0.590 -3.537 1.00 0.00 C ATOM 208 OD1 ASN A 14 9.854 1.679 -3.288 1.00 0.00 O ATOM 209 ND2 ASN A 14 11.433 0.487 -4.296 1.00 0.00 N ATOM 0 H ASN A 14 8.807 -2.475 -1.573 1.00 0.00 H new ATOM 0 HA ASN A 14 11.471 -1.295 -1.729 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.970 -1.505 -3.693 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.726 -0.592 -2.863 1.00 0.00 H new ATOM 0 HD21 ASN A 14 11.850 1.323 -4.705 1.00 0.00 H new ATOM 0 HD22 ASN A 14 11.841 -0.429 -4.481 1.00 0.00 H new