USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 hydrogens (2 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 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.448 K(o=-0.45,f=-6.5!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -5.96! C(o=-6!,f=-3.7!) USER MOD Single : A 13 SER OG : rot 144:sc= 0.964 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.958 7.056 -4.904 1.00 0.00 N ATOM 2 CA CYS A 1 2.522 5.977 -3.972 1.00 0.00 C ATOM 3 C CYS A 1 1.033 5.681 -4.170 1.00 0.00 C ATOM 4 O CYS A 1 0.453 6.022 -5.181 1.00 0.00 O ATOM 5 CB CYS A 1 2.780 6.535 -2.572 1.00 0.00 C ATOM 6 SG CYS A 1 4.399 5.973 -1.990 1.00 0.00 S ATOM 0 H1 CYS A 1 3.970 7.250 -4.762 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.798 6.752 -5.886 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.410 7.920 -4.715 1.00 0.00 H new ATOM 0 HA CYS A 1 3.056 5.042 -4.140 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.746 7.624 -2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.000 6.203 -1.887 1.00 0.00 H new ATOM 11 N CYS A 2 0.411 5.044 -3.216 1.00 0.00 N ATOM 12 CA CYS A 2 -1.039 4.724 -3.358 1.00 0.00 C ATOM 13 C CYS A 2 -1.736 4.772 -1.995 1.00 0.00 C ATOM 14 O CYS A 2 -1.231 5.340 -1.047 1.00 0.00 O ATOM 15 CB CYS A 2 -1.077 3.305 -3.931 1.00 0.00 C ATOM 16 SG CYS A 2 0.087 2.246 -3.031 1.00 0.00 S ATOM 0 H CYS A 2 0.842 4.732 -2.346 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.555 5.439 -3.999 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.086 2.899 -3.854 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.821 3.324 -4.990 1.00 0.00 H new ATOM 21 N ASN A 3 -2.897 4.185 -1.893 1.00 0.00 N ATOM 22 CA ASN A 3 -3.629 4.202 -0.594 1.00 0.00 C ATOM 23 C ASN A 3 -3.321 2.940 0.213 1.00 0.00 C ATOM 24 O ASN A 3 -3.313 1.840 -0.303 1.00 0.00 O ATOM 25 CB ASN A 3 -5.109 4.252 -0.974 1.00 0.00 C ATOM 26 CG ASN A 3 -5.460 3.033 -1.830 1.00 0.00 C ATOM 27 OD1 ASN A 3 -4.733 2.683 -2.738 1.00 0.00 O ATOM 28 ND2 ASN A 3 -6.554 2.367 -1.577 1.00 0.00 N ATOM 0 H ASN A 3 -3.370 3.695 -2.652 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.339 5.048 0.029 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.725 4.268 -0.075 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.323 5.169 -1.523 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.798 1.553 -2.142 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -7.165 2.660 -0.815 1.00 0.00 H new ATOM 35 N CYS A 4 -3.068 3.104 1.479 1.00 0.00 N ATOM 36 CA CYS A 4 -2.758 1.937 2.348 1.00 0.00 C ATOM 37 C CYS A 4 -4.012 1.084 2.558 1.00 0.00 C ATOM 38 O CYS A 4 -3.960 0.014 3.132 1.00 0.00 O ATOM 39 CB CYS A 4 -2.309 2.563 3.665 1.00 0.00 C ATOM 40 SG CYS A 4 -0.753 3.453 3.414 1.00 0.00 S ATOM 0 H CYS A 4 -3.063 4.006 1.954 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.002 1.279 1.919 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.074 3.245 4.035 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.179 1.789 4.422 1.00 0.00 H new ATOM 45 N SER A 5 -5.139 1.554 2.101 1.00 0.00 N ATOM 46 CA SER A 5 -6.400 0.779 2.276 1.00 0.00 C ATOM 47 C SER A 5 -6.292 -0.587 1.590 1.00 0.00 C ATOM 48 O SER A 5 -7.026 -1.505 1.899 1.00 0.00 O ATOM 49 CB SER A 5 -7.479 1.629 1.604 1.00 0.00 C ATOM 50 OG SER A 5 -8.349 2.156 2.597 1.00 0.00 O ATOM 0 H SER A 5 -5.242 2.444 1.613 1.00 0.00 H new ATOM 0 HA SER A 5 -6.620 0.586 3.326 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.020 2.440 1.039 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.043 1.025 0.893 1.00 0.00 H new ATOM 0 HG SER A 5 -9.041 2.703 2.169 1.00 0.00 H new ATOM 56 N SER A 6 -5.390 -0.732 0.657 1.00 0.00 N ATOM 57 CA SER A 6 -5.254 -2.041 -0.047 1.00 0.00 C ATOM 58 C SER A 6 -3.915 -2.704 0.290 1.00 0.00 C ATOM 59 O SER A 6 -2.860 -2.128 0.109 1.00 0.00 O ATOM 60 CB SER A 6 -5.323 -1.696 -1.534 1.00 0.00 C ATOM 61 OG SER A 6 -6.481 -2.296 -2.101 1.00 0.00 O ATOM 0 H SER A 6 -4.744 -0.004 0.352 1.00 0.00 H new ATOM 0 HA SER A 6 -6.031 -2.746 0.249 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.357 -0.615 -1.667 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.428 -2.052 -2.044 1.00 0.00 H new ATOM 0 HG SER A 6 -6.530 -2.076 -3.055 1.00 0.00 H new ATOM 67 N LYS A 7 -3.952 -3.920 0.767 1.00 0.00 N ATOM 68 CA LYS A 7 -2.685 -4.631 1.103 1.00 0.00 C ATOM 69 C LYS A 7 -1.654 -4.401 -0.003 1.00 0.00 C ATOM 70 O LYS A 7 -0.493 -4.151 0.256 1.00 0.00 O ATOM 71 CB LYS A 7 -3.071 -6.109 1.173 1.00 0.00 C ATOM 72 CG LYS A 7 -3.933 -6.360 2.412 1.00 0.00 C ATOM 73 CD LYS A 7 -4.314 -7.841 2.480 1.00 0.00 C ATOM 74 CE LYS A 7 -4.229 -8.325 3.929 1.00 0.00 C ATOM 75 NZ LYS A 7 -5.634 -8.306 4.422 1.00 0.00 N ATOM 0 H LYS A 7 -4.806 -4.451 0.938 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.243 -4.280 2.036 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.617 -6.395 0.274 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.174 -6.727 1.211 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.388 -6.073 3.311 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.832 -5.744 2.373 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.324 -7.985 2.096 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.646 -8.428 1.850 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.804 -9.327 3.987 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.592 -7.673 4.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.659 -8.626 5.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.010 -7.338 4.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.215 -8.941 3.838 1.00 0.00 H new ATOM 89 N TRP A 8 -2.072 -4.481 -1.237 1.00 0.00 N ATOM 90 CA TRP A 8 -1.121 -4.264 -2.363 1.00 0.00 C ATOM 91 C TRP A 8 -0.326 -2.978 -2.128 1.00 0.00 C ATOM 92 O TRP A 8 0.889 -2.971 -2.169 1.00 0.00 O ATOM 93 CB TRP A 8 -2.001 -4.136 -3.608 1.00 0.00 C ATOM 94 CG TRP A 8 -1.184 -3.613 -4.746 1.00 0.00 C ATOM 95 CD1 TRP A 8 -0.508 -4.377 -5.635 1.00 0.00 C ATOM 96 CD2 TRP A 8 -0.947 -2.228 -5.134 1.00 0.00 C ATOM 97 NE1 TRP A 8 0.132 -3.549 -6.541 1.00 0.00 N ATOM 98 CE2 TRP A 8 -0.109 -2.216 -6.275 1.00 0.00 C ATOM 99 CE3 TRP A 8 -1.370 -0.993 -4.613 1.00 0.00 C ATOM 100 CZ2 TRP A 8 0.293 -1.023 -6.876 1.00 0.00 C ATOM 101 CZ3 TRP A 8 -0.969 0.210 -5.216 1.00 0.00 C ATOM 102 CH2 TRP A 8 -0.139 0.195 -6.345 1.00 0.00 C ATOM 0 H TRP A 8 -3.032 -4.687 -1.514 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.399 -5.074 -2.463 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.426 -5.106 -3.867 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.837 -3.465 -3.408 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.473 -5.456 -5.637 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.711 -3.883 -7.311 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.008 -0.969 -3.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.933 -1.041 -7.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.302 1.152 -4.807 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.166 1.124 -6.804 1.00 0.00 H new ATOM 113 N CYS A 9 -1.002 -1.891 -1.873 1.00 0.00 N ATOM 114 CA CYS A 9 -0.285 -0.607 -1.624 1.00 0.00 C ATOM 115 C CYS A 9 0.769 -0.801 -0.532 1.00 0.00 C ATOM 116 O CYS A 9 1.892 -0.354 -0.650 1.00 0.00 O ATOM 117 CB CYS A 9 -1.368 0.366 -1.155 1.00 0.00 C ATOM 118 SG CYS A 9 -0.725 2.058 -1.191 1.00 0.00 S ATOM 0 H CYS A 9 -2.019 -1.836 -1.826 1.00 0.00 H new ATOM 0 HA CYS A 9 0.234 -0.242 -2.510 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.245 0.286 -1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.688 0.110 -0.145 1.00 0.00 H new ATOM 123 N ARG A 10 0.408 -1.465 0.531 1.00 0.00 N ATOM 124 CA ARG A 10 1.375 -1.693 1.637 1.00 0.00 C ATOM 125 C ARG A 10 2.471 -2.668 1.199 1.00 0.00 C ATOM 126 O ARG A 10 3.556 -2.681 1.746 1.00 0.00 O ATOM 127 CB ARG A 10 0.535 -2.300 2.755 1.00 0.00 C ATOM 128 CG ARG A 10 -0.379 -1.226 3.345 1.00 0.00 C ATOM 129 CD ARG A 10 -1.148 -1.808 4.532 1.00 0.00 C ATOM 130 NE ARG A 10 -2.546 -1.974 4.047 1.00 0.00 N ATOM 131 CZ ARG A 10 -3.407 -2.662 4.748 1.00 0.00 C ATOM 132 NH1 ARG A 10 -3.043 -3.217 5.874 1.00 0.00 N ATOM 133 NH2 ARG A 10 -4.634 -2.796 4.324 1.00 0.00 N ATOM 0 H ARG A 10 -0.520 -1.861 0.680 1.00 0.00 H new ATOM 0 HA ARG A 10 1.879 -0.777 1.945 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.060 -3.128 2.369 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.183 -2.708 3.531 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.211 -0.367 3.666 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.075 -0.869 2.586 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.724 -2.762 4.846 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.106 -1.141 5.393 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.832 -1.549 3.165 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.085 -3.113 6.207 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.717 -3.754 6.419 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.920 -2.364 3.446 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.307 -3.333 4.871 1.00 0.00 H new ATOM 147 N ASP A 11 2.196 -3.491 0.224 1.00 0.00 N ATOM 148 CA ASP A 11 3.225 -4.468 -0.235 1.00 0.00 C ATOM 149 C ASP A 11 3.940 -3.952 -1.488 1.00 0.00 C ATOM 150 O ASP A 11 5.025 -4.391 -1.817 1.00 0.00 O ATOM 151 CB ASP A 11 2.444 -5.743 -0.552 1.00 0.00 C ATOM 152 CG ASP A 11 1.720 -6.223 0.707 1.00 0.00 C ATOM 153 OD1 ASP A 11 1.903 -5.606 1.745 1.00 0.00 O ATOM 154 OD2 ASP A 11 0.993 -7.199 0.613 1.00 0.00 O ATOM 0 H ASP A 11 1.306 -3.530 -0.273 1.00 0.00 H new ATOM 0 HA ASP A 11 3.996 -4.634 0.518 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.724 -5.553 -1.348 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.121 -6.517 -0.913 1.00 0.00 H new ATOM 159 N HIS A 12 3.344 -3.030 -2.194 1.00 0.00 N ATOM 160 CA HIS A 12 3.996 -2.499 -3.427 1.00 0.00 C ATOM 161 C HIS A 12 4.585 -1.107 -3.171 1.00 0.00 C ATOM 162 O HIS A 12 5.228 -0.530 -4.026 1.00 0.00 O ATOM 163 CB HIS A 12 2.877 -2.428 -4.467 1.00 0.00 C ATOM 164 CG HIS A 12 2.791 -3.739 -5.194 1.00 0.00 C ATOM 165 ND1 HIS A 12 3.432 -3.956 -6.403 1.00 0.00 N ATOM 166 CD2 HIS A 12 2.149 -4.915 -4.893 1.00 0.00 C ATOM 167 CE1 HIS A 12 3.164 -5.218 -6.782 1.00 0.00 C ATOM 168 NE2 HIS A 12 2.386 -5.848 -5.898 1.00 0.00 N ATOM 0 H HIS A 12 2.436 -2.622 -1.972 1.00 0.00 H new ATOM 0 HA HIS A 12 4.822 -3.129 -3.757 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.927 -2.206 -3.981 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.071 -1.620 -5.172 1.00 0.00 H new ATOM 0 HD2 HIS A 12 1.551 -5.089 -4.011 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.533 -5.668 -7.692 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.040 -6.806 -5.949 1.00 0.00 H new ATOM 176 N SER A 13 4.371 -0.564 -2.005 1.00 0.00 N ATOM 177 CA SER A 13 4.918 0.788 -1.699 1.00 0.00 C ATOM 178 C SER A 13 5.319 0.871 -0.225 1.00 0.00 C ATOM 179 O SER A 13 4.816 0.142 0.606 1.00 0.00 O ATOM 180 CB SER A 13 3.773 1.755 -1.999 1.00 0.00 C ATOM 181 OG SER A 13 2.762 1.079 -2.737 1.00 0.00 O ATOM 0 H SER A 13 3.840 -0.998 -1.250 1.00 0.00 H new ATOM 0 HA SER A 13 5.808 1.018 -2.285 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.360 2.146 -1.069 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.143 2.609 -2.567 1.00 0.00 H new ATOM 0 HG SER A 13 1.881 1.411 -2.464 1.00 0.00 H new ATOM 187 N ARG A 14 6.219 1.756 0.108 1.00 0.00 N ATOM 188 CA ARG A 14 6.645 1.881 1.533 1.00 0.00 C ATOM 189 C ARG A 14 5.977 3.096 2.182 1.00 0.00 C ATOM 190 O ARG A 14 6.146 3.354 3.357 1.00 0.00 O ATOM 191 CB ARG A 14 8.166 2.056 1.491 1.00 0.00 C ATOM 192 CG ARG A 14 8.531 3.260 0.621 1.00 0.00 C ATOM 193 CD ARG A 14 9.495 2.813 -0.482 1.00 0.00 C ATOM 194 NE ARG A 14 10.427 3.961 -0.664 1.00 0.00 N ATOM 195 CZ ARG A 14 11.589 3.782 -1.233 1.00 0.00 C ATOM 196 NH1 ARG A 14 11.950 2.591 -1.632 1.00 0.00 N ATOM 197 NH2 ARG A 14 12.392 4.796 -1.400 1.00 0.00 N ATOM 0 H ARG A 14 6.677 2.396 -0.541 1.00 0.00 H new ATOM 0 HA ARG A 14 6.358 1.010 2.123 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.552 2.196 2.501 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.633 1.155 1.093 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.632 3.692 0.181 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.992 4.037 1.230 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.033 1.909 -0.195 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.962 2.587 -1.405 1.00 0.00 H new ATOM 0 HE ARG A 14 10.157 4.891 -0.343 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.323 1.797 -1.500 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.858 2.455 -2.076 1.00 0.00 H new ATOM 0 HH21 ARG A 14 12.112 5.725 -1.087 1.00 0.00 H new ATOM 0 HH22 ARG A 14 13.300 4.660 -1.844 1.00 0.00 H new ATOM 211 N CYS A 15 5.213 3.841 1.430 1.00 0.00 N ATOM 212 CA CYS A 15 4.533 5.031 2.015 1.00 0.00 C ATOM 213 C CYS A 15 3.707 4.610 3.232 1.00 0.00 C ATOM 214 O CYS A 15 3.589 5.337 4.199 1.00 0.00 O ATOM 215 CB CYS A 15 3.624 5.559 0.905 1.00 0.00 C ATOM 216 SG CYS A 15 4.546 6.729 -0.123 1.00 0.00 S ATOM 0 H CYS A 15 5.031 3.678 0.440 1.00 0.00 H new ATOM 0 HA CYS A 15 5.239 5.790 2.352 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.258 4.733 0.296 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.751 6.047 1.337 1.00 0.00 H new ATOM 221 N CYS A 16 3.138 3.436 3.193 1.00 0.00 N ATOM 222 CA CYS A 16 2.324 2.957 4.341 1.00 0.00 C ATOM 223 C CYS A 16 3.228 2.649 5.538 1.00 0.00 C ATOM 224 O CYS A 16 3.185 1.566 6.089 1.00 0.00 O ATOM 225 CB CYS A 16 1.658 1.681 3.830 1.00 0.00 C ATOM 226 SG CYS A 16 0.461 2.097 2.540 1.00 0.00 S ATOM 0 H CYS A 16 3.204 2.786 2.410 1.00 0.00 H new ATOM 0 HA CYS A 16 1.597 3.697 4.678 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.411 0.999 3.435 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.159 1.165 4.651 1.00 0.00 H new HETATM 231 N NH2 A 17 4.058 3.562 5.965 1.00 0.00 N TER 234 NH2 A 17