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+ 159:sc= -0.148 (180deg=-0.477) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 6 SER OG : rot 66:sc= 0.185 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) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.054 -0.364 -0.061 1.00 0.00 N ATOM 2 CA GLY A 1 8.926 0.305 1.214 1.00 0.00 C ATOM 3 C GLY A 1 7.648 1.094 1.306 1.00 0.00 C ATOM 4 O GLY A 1 7.424 1.830 2.267 1.00 0.00 O ATOM 0 H2 GLY A 1 10.054 -0.590 -0.235 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.956 -0.433 2.016 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.776 0.971 1.362 1.00 0.00 H new ATOM 8 N PHE A 2 6.821 0.955 0.305 1.00 0.00 N ATOM 9 CA PHE A 2 5.553 1.640 0.252 1.00 0.00 C ATOM 10 C PHE A 2 4.406 0.669 0.500 1.00 0.00 C ATOM 11 O PHE A 2 4.379 -0.455 -0.055 1.00 0.00 O ATOM 12 CB PHE A 2 5.402 2.379 -1.100 1.00 0.00 C ATOM 13 CG PHE A 2 4.074 3.058 -1.325 1.00 0.00 C ATOM 14 CD1 PHE A 2 3.204 2.595 -2.300 1.00 0.00 C ATOM 15 CD2 PHE A 2 3.696 4.152 -0.568 1.00 0.00 C ATOM 16 CE1 PHE A 2 1.988 3.208 -2.515 1.00 0.00 C ATOM 17 CE2 PHE A 2 2.480 4.770 -0.779 1.00 0.00 C ATOM 18 CZ PHE A 2 1.626 4.299 -1.753 1.00 0.00 C ATOM 0 H PHE A 2 7.007 0.360 -0.503 1.00 0.00 H new ATOM 0 HA PHE A 2 5.519 2.387 1.045 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.190 3.128 -1.175 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.565 1.663 -1.906 1.00 0.00 H new ATOM 0 HD1 PHE A 2 3.483 1.741 -2.900 1.00 0.00 H new ATOM 0 HD2 PHE A 2 4.360 4.527 0.197 1.00 0.00 H new ATOM 0 HE1 PHE A 2 1.321 2.835 -3.278 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.197 5.623 -0.180 1.00 0.00 H new ATOM 0 HZ PHE A 2 0.675 4.783 -1.919 1.00 0.00 H new ATOM 28 N CYS A 3 3.514 1.076 1.355 1.00 0.00 N ATOM 29 CA CYS A 3 2.322 0.342 1.664 1.00 0.00 C ATOM 30 C CYS A 3 1.161 1.135 1.144 1.00 0.00 C ATOM 31 O CYS A 3 0.946 2.283 1.563 1.00 0.00 O ATOM 32 CB CYS A 3 2.177 0.144 3.172 1.00 0.00 C ATOM 33 SG CYS A 3 3.556 -0.757 3.956 1.00 0.00 S ATOM 0 H CYS A 3 3.598 1.952 1.871 1.00 0.00 H new ATOM 0 HA CYS A 3 2.363 -0.645 1.204 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.083 1.121 3.646 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.250 -0.396 3.367 1.00 0.00 H new ATOM 38 N HIS A 4 0.435 0.566 0.234 1.00 0.00 N ATOM 39 CA HIS A 4 -0.652 1.266 -0.373 1.00 0.00 C ATOM 40 C HIS A 4 -1.912 0.898 0.349 1.00 0.00 C ATOM 41 O HIS A 4 -2.183 -0.296 0.565 1.00 0.00 O ATOM 42 CB HIS A 4 -0.761 0.906 -1.865 1.00 0.00 C ATOM 43 CG HIS A 4 -1.760 1.723 -2.637 1.00 0.00 C ATOM 44 ND1 HIS A 4 -2.644 1.196 -3.547 1.00 0.00 N ATOM 45 CD2 HIS A 4 -1.963 3.057 -2.653 1.00 0.00 C ATOM 46 CE1 HIS A 4 -3.342 2.198 -4.080 1.00 0.00 C ATOM 47 NE2 HIS A 4 -2.963 3.359 -3.565 1.00 0.00 N ATOM 0 H HIS A 4 0.576 -0.385 -0.106 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.485 2.341 -0.303 1.00 0.00 H new ATOM 0 HB2 HIS A 4 0.219 1.025 -2.326 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.028 -0.147 -1.952 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.430 3.777 -2.050 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -4.111 2.080 -4.829 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -3.331 4.283 -3.792 1.00 0.00 H new ATOM 55 N ARG A 5 -2.669 1.890 0.755 1.00 0.00 N ATOM 56 CA ARG A 5 -3.911 1.627 1.425 1.00 0.00 C ATOM 57 C ARG A 5 -5.007 1.234 0.442 1.00 0.00 C ATOM 58 O ARG A 5 -5.886 2.019 0.098 1.00 0.00 O ATOM 59 CB ARG A 5 -4.365 2.755 2.373 1.00 0.00 C ATOM 60 CG ARG A 5 -4.495 4.136 1.738 1.00 0.00 C ATOM 61 CD ARG A 5 -5.283 5.063 2.631 1.00 0.00 C ATOM 62 NE ARG A 5 -6.656 4.572 2.820 1.00 0.00 N ATOM 63 CZ ARG A 5 -7.452 4.857 3.856 1.00 0.00 C ATOM 64 NH1 ARG A 5 -7.054 5.700 4.800 1.00 0.00 N ATOM 65 NH2 ARG A 5 -8.649 4.296 3.936 1.00 0.00 N ATOM 0 H ARG A 5 -2.445 2.878 0.632 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.718 0.772 2.072 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.329 2.479 2.802 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.656 2.819 3.198 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.504 4.553 1.557 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.987 4.051 0.769 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.788 5.150 3.598 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.307 6.061 2.194 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.035 3.960 2.097 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.134 6.137 4.739 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.668 5.912 5.587 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.959 3.650 3.210 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.261 4.509 4.724 1.00 0.00 H new ATOM 79 N SER A 6 -4.883 0.065 -0.069 1.00 0.00 N ATOM 80 CA SER A 6 -5.852 -0.506 -0.921 1.00 0.00 C ATOM 81 C SER A 6 -6.733 -1.417 -0.075 1.00 0.00 C ATOM 82 O SER A 6 -6.780 -1.267 1.150 1.00 0.00 O ATOM 83 CB SER A 6 -5.124 -1.243 -2.041 1.00 0.00 C ATOM 84 OG SER A 6 -4.036 -2.005 -1.542 1.00 0.00 O ATOM 0 H SER A 6 -4.078 -0.538 0.101 1.00 0.00 H new ATOM 0 HA SER A 6 -6.497 0.238 -1.389 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.822 -1.900 -2.559 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.759 -0.524 -2.774 1.00 0.00 H new ATOM 0 HG SER A 6 -4.376 -2.731 -0.978 1.00 0.00 H new ATOM 90 N TYR A 7 -7.438 -2.316 -0.672 1.00 0.00 N ATOM 91 CA TYR A 7 -8.260 -3.196 0.094 1.00 0.00 C ATOM 92 C TYR A 7 -8.065 -4.612 -0.419 1.00 0.00 C ATOM 93 O TYR A 7 -8.549 -4.938 -1.506 1.00 0.00 O ATOM 94 CB TYR A 7 -9.726 -2.753 -0.013 1.00 0.00 C ATOM 95 CG TYR A 7 -10.660 -3.439 0.946 1.00 0.00 C ATOM 96 CD1 TYR A 7 -10.610 -3.147 2.297 1.00 0.00 C ATOM 97 CD2 TYR A 7 -11.605 -4.358 0.510 1.00 0.00 C ATOM 98 CE1 TYR A 7 -11.465 -3.742 3.188 1.00 0.00 C ATOM 99 CE2 TYR A 7 -12.467 -4.964 1.400 1.00 0.00 C ATOM 100 CZ TYR A 7 -12.390 -4.649 2.742 1.00 0.00 C ATOM 101 OH TYR A 7 -13.248 -5.240 3.637 1.00 0.00 O ATOM 0 H TYR A 7 -7.464 -2.463 -1.681 1.00 0.00 H new ATOM 0 HA TYR A 7 -7.981 -3.166 1.147 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -9.780 -1.677 0.155 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -10.073 -2.935 -1.030 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.882 -2.435 2.657 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -11.666 -4.602 -0.540 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -11.410 -3.497 4.238 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -13.196 -5.679 1.050 1.00 0.00 H new ATOM 0 HH TYR A 7 -13.842 -5.857 3.162 1.00 0.00 H new ATOM 111 N PRO A 8 -7.304 -5.469 0.299 1.00 0.00 N ATOM 112 CA PRO A 8 -6.625 -5.135 1.581 1.00 0.00 C ATOM 113 C PRO A 8 -5.312 -4.337 1.377 1.00 0.00 C ATOM 114 O PRO A 8 -4.660 -4.475 0.337 1.00 0.00 O ATOM 115 CB PRO A 8 -6.279 -6.526 2.164 1.00 0.00 C ATOM 116 CG PRO A 8 -6.945 -7.520 1.268 1.00 0.00 C ATOM 117 CD PRO A 8 -7.055 -6.859 -0.065 1.00 0.00 C ATOM 0 HA PRO A 8 -7.256 -4.510 2.213 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.201 -6.683 2.188 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.638 -6.621 3.189 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.362 -8.438 1.202 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.928 -7.794 1.651 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.142 -6.969 -0.650 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.868 -7.276 -0.660 1.00 0.00 H new ATOM 125 N PRO A 9 -4.932 -3.471 2.349 1.00 0.00 N ATOM 126 CA PRO A 9 -3.672 -2.699 2.291 1.00 0.00 C ATOM 127 C PRO A 9 -2.441 -3.612 2.348 1.00 0.00 C ATOM 128 O PRO A 9 -2.186 -4.287 3.372 1.00 0.00 O ATOM 129 CB PRO A 9 -3.722 -1.823 3.552 1.00 0.00 C ATOM 130 CG PRO A 9 -5.151 -1.805 3.955 1.00 0.00 C ATOM 131 CD PRO A 9 -5.709 -3.138 3.555 1.00 0.00 C ATOM 0 HA PRO A 9 -3.587 -2.133 1.363 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.095 -2.234 4.343 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.358 -0.816 3.347 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.252 -1.646 5.029 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.686 -0.994 3.461 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.577 -3.883 4.339 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.777 -3.082 3.345 1.00 0.00 H new ATOM 139 N GLU A 10 -1.733 -3.697 1.250 1.00 0.00 N ATOM 140 CA GLU A 10 -0.565 -4.530 1.175 1.00 0.00 C ATOM 141 C GLU A 10 0.721 -3.674 1.096 1.00 0.00 C ATOM 142 O GLU A 10 0.689 -2.512 0.646 1.00 0.00 O ATOM 143 CB GLU A 10 -0.692 -5.501 -0.005 1.00 0.00 C ATOM 144 CG GLU A 10 0.260 -6.681 0.052 1.00 0.00 C ATOM 145 CD GLU A 10 0.046 -7.655 -1.072 1.00 0.00 C ATOM 146 OE1 GLU A 10 0.918 -7.772 -1.934 1.00 0.00 O ATOM 147 OE2 GLU A 10 -1.011 -8.332 -1.102 1.00 0.00 O ATOM 0 H GLU A 10 -1.950 -3.194 0.390 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.488 -5.123 2.086 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.715 -5.876 -0.043 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.518 -4.953 -0.931 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.287 -6.316 0.020 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.135 -7.198 1.004 1.00 0.00 H new ATOM 154 N CYS A 11 1.820 -4.230 1.554 1.00 0.00 N ATOM 155 CA CYS A 11 3.109 -3.582 1.503 1.00 0.00 C ATOM 156 C CYS A 11 4.002 -4.313 0.516 1.00 0.00 C ATOM 157 O CYS A 11 3.988 -5.550 0.451 1.00 0.00 O ATOM 158 CB CYS A 11 3.763 -3.579 2.889 1.00 0.00 C ATOM 159 SG CYS A 11 2.841 -2.645 4.159 1.00 0.00 S ATOM 0 H CYS A 11 1.843 -5.157 1.978 1.00 0.00 H new ATOM 0 HA CYS A 11 2.973 -2.550 1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.877 -4.610 3.225 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.765 -3.159 2.803 1.00 0.00 H new ATOM 164 N TRP A 12 4.749 -3.572 -0.270 1.00 0.00 N ATOM 165 CA TRP A 12 5.647 -4.168 -1.243 1.00 0.00 C ATOM 166 C TRP A 12 7.102 -3.810 -0.904 1.00 0.00 C ATOM 167 O TRP A 12 7.336 -2.919 -0.064 1.00 0.00 O ATOM 168 CB TRP A 12 5.244 -3.782 -2.686 1.00 0.00 C ATOM 169 CG TRP A 12 3.932 -4.354 -3.090 1.00 0.00 C ATOM 170 CD1 TRP A 12 3.705 -5.587 -3.624 1.00 0.00 C ATOM 171 CD2 TRP A 12 2.662 -3.722 -2.980 1.00 0.00 C ATOM 172 NE1 TRP A 12 2.362 -5.757 -3.851 1.00 0.00 N ATOM 173 CE2 TRP A 12 1.702 -4.625 -3.460 1.00 0.00 C ATOM 174 CE3 TRP A 12 2.247 -2.477 -2.516 1.00 0.00 C ATOM 175 CZ2 TRP A 12 0.350 -4.318 -3.487 1.00 0.00 C ATOM 176 CZ3 TRP A 12 0.910 -2.176 -2.545 1.00 0.00 C ATOM 177 CH2 TRP A 12 -0.026 -3.092 -3.025 1.00 0.00 C ATOM 0 H TRP A 12 4.755 -2.552 -0.257 1.00 0.00 H new ATOM 0 HA TRP A 12 5.564 -5.254 -1.192 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.203 -2.696 -2.769 1.00 0.00 H new ATOM 0 HB3 TRP A 12 6.013 -4.125 -3.378 1.00 0.00 H new ATOM 0 HD1 TRP A 12 4.468 -6.321 -3.837 1.00 0.00 H new ATOM 0 HE1 TRP A 12 1.928 -6.591 -4.246 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.964 -1.762 -2.141 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.378 -5.024 -3.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 0.575 -1.212 -2.190 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.072 -2.824 -3.031 1.00 0.00 H new ATOM 188 N PRO A 13 8.109 -4.483 -1.525 1.00 0.00 N ATOM 189 CA PRO A 13 9.536 -4.311 -1.181 1.00 0.00 C ATOM 190 C PRO A 13 10.144 -2.939 -1.507 1.00 0.00 C ATOM 191 O PRO A 13 11.331 -2.718 -1.264 1.00 0.00 O ATOM 192 CB PRO A 13 10.244 -5.418 -1.969 1.00 0.00 C ATOM 193 CG PRO A 13 9.161 -6.353 -2.382 1.00 0.00 C ATOM 194 CD PRO A 13 7.962 -5.496 -2.589 1.00 0.00 C ATOM 0 HA PRO A 13 9.657 -4.372 -0.100 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.767 -5.013 -2.835 1.00 0.00 H new ATOM 0 HB3 PRO A 13 10.989 -5.924 -1.355 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.427 -6.885 -3.296 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.979 -7.107 -1.616 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.952 -5.045 -3.581 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.036 -6.061 -2.486 1.00 0.00 H new ATOM 202 N ASN A 14 9.359 -2.020 -2.049 1.00 0.00 N ATOM 203 CA ASN A 14 9.880 -0.673 -2.298 1.00 0.00 C ATOM 204 C ASN A 14 9.818 0.135 -1.019 1.00 0.00 C ATOM 205 O ASN A 14 10.445 1.194 -0.899 1.00 0.00 O ATOM 206 CB ASN A 14 9.144 0.078 -3.431 1.00 0.00 C ATOM 207 CG ASN A 14 9.281 -0.570 -4.791 1.00 0.00 C ATOM 208 OD1 ASN A 14 10.244 -0.326 -5.505 1.00 0.00 O ATOM 209 ND2 ASN A 14 8.297 -1.342 -5.192 1.00 0.00 N ATOM 0 H ASN A 14 8.387 -2.169 -2.320 1.00 0.00 H new ATOM 0 HA ASN A 14 10.911 -0.792 -2.631 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.086 0.148 -3.179 1.00 0.00 H new ATOM 0 HB3 ASN A 14 9.527 1.097 -3.486 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.322 -1.758 -6.123 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.508 -1.526 -4.572 1.00 0.00 H new TER 216 ASN A 14