USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=4 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 Set 1.1: A 3 ASN : amide:sc= -0.791! C(o=-0.62!,f=-6.1!) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 6 SER OG : rot 39:sc= 0.167 USER MOD Single : A 1 CYS N :NH3+ -157:sc= 0.634 (180deg=0.326) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -6.6! C(o=-6.6!,f=-6.9!) USER MOD Single : A 13 SER OG : rot 137:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.746 8.061 -2.918 1.00 0.00 N ATOM 2 CA CYS A 1 1.810 6.627 -3.324 1.00 0.00 C ATOM 3 C CYS A 1 0.398 6.038 -3.409 1.00 0.00 C ATOM 4 O CYS A 1 -0.582 6.711 -3.160 1.00 0.00 O ATOM 5 CB CYS A 1 2.614 5.939 -2.222 1.00 0.00 C ATOM 6 SG CYS A 1 1.779 6.167 -0.632 1.00 0.00 S ATOM 0 H1 CYS A 1 2.610 8.549 -3.229 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.918 8.510 -3.359 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.665 8.126 -1.883 1.00 0.00 H new ATOM 0 HA CYS A 1 2.268 6.495 -4.304 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.717 4.876 -2.442 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.621 6.354 -2.179 1.00 0.00 H new ATOM 11 N CYS A 2 0.289 4.785 -3.761 1.00 0.00 N ATOM 12 CA CYS A 2 -1.058 4.153 -3.865 1.00 0.00 C ATOM 13 C CYS A 2 -1.842 4.358 -2.567 1.00 0.00 C ATOM 14 O CYS A 2 -1.436 5.101 -1.696 1.00 0.00 O ATOM 15 CB CYS A 2 -0.785 2.666 -4.097 1.00 0.00 C ATOM 16 SG CYS A 2 0.446 2.080 -2.906 1.00 0.00 S ATOM 0 H CYS A 2 1.074 4.172 -3.981 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.654 4.587 -4.668 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.708 2.096 -3.991 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.426 2.506 -5.114 1.00 0.00 H new ATOM 21 N ASN A 3 -2.964 3.706 -2.434 1.00 0.00 N ATOM 22 CA ASN A 3 -3.777 3.863 -1.194 1.00 0.00 C ATOM 23 C ASN A 3 -3.436 2.758 -0.191 1.00 0.00 C ATOM 24 O ASN A 3 -3.801 1.613 -0.365 1.00 0.00 O ATOM 25 CB ASN A 3 -5.230 3.739 -1.658 1.00 0.00 C ATOM 26 CG ASN A 3 -5.473 2.330 -2.206 1.00 0.00 C ATOM 27 OD1 ASN A 3 -4.737 1.857 -3.047 1.00 0.00 O ATOM 28 ND2 ASN A 3 -6.484 1.637 -1.758 1.00 0.00 N ATOM 0 H ASN A 3 -3.354 3.071 -3.131 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.587 4.812 -0.693 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.907 3.939 -0.827 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.442 4.481 -2.427 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.656 0.697 -2.115 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -7.102 2.035 -1.051 1.00 0.00 H new ATOM 35 N CYS A 4 -2.740 3.095 0.861 1.00 0.00 N ATOM 36 CA CYS A 4 -2.378 2.066 1.877 1.00 0.00 C ATOM 37 C CYS A 4 -3.603 1.216 2.221 1.00 0.00 C ATOM 38 O CYS A 4 -3.488 0.064 2.588 1.00 0.00 O ATOM 39 CB CYS A 4 -1.917 2.864 3.097 1.00 0.00 C ATOM 40 SG CYS A 4 -0.339 3.672 2.732 1.00 0.00 S ATOM 0 H CYS A 4 -2.407 4.038 1.061 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.606 1.383 1.522 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.667 3.610 3.361 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.808 2.203 3.957 1.00 0.00 H new ATOM 45 N SER A 5 -4.776 1.776 2.106 1.00 0.00 N ATOM 46 CA SER A 5 -6.009 1.000 2.425 1.00 0.00 C ATOM 47 C SER A 5 -5.978 -0.354 1.711 1.00 0.00 C ATOM 48 O SER A 5 -6.539 -1.326 2.177 1.00 0.00 O ATOM 49 CB SER A 5 -7.162 1.863 1.908 1.00 0.00 C ATOM 50 OG SER A 5 -7.947 1.109 0.993 1.00 0.00 O ATOM 0 H SER A 5 -4.934 2.738 1.805 1.00 0.00 H new ATOM 0 HA SER A 5 -6.107 0.791 3.490 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.779 2.200 2.741 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.771 2.755 1.419 1.00 0.00 H new ATOM 0 HG SER A 5 -8.686 1.662 0.663 1.00 0.00 H new ATOM 56 N SER A 6 -5.328 -0.425 0.582 1.00 0.00 N ATOM 57 CA SER A 6 -5.260 -1.714 -0.163 1.00 0.00 C ATOM 58 C SER A 6 -4.018 -2.504 0.257 1.00 0.00 C ATOM 59 O SER A 6 -2.902 -2.049 0.108 1.00 0.00 O ATOM 60 CB SER A 6 -5.165 -1.316 -1.634 1.00 0.00 C ATOM 61 OG SER A 6 -6.442 -1.459 -2.241 1.00 0.00 O ATOM 0 H SER A 6 -4.840 0.355 0.142 1.00 0.00 H new ATOM 0 HA SER A 6 -6.123 -2.349 0.034 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.820 -0.286 -1.723 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.434 -1.942 -2.146 1.00 0.00 H new ATOM 0 HG SER A 6 -7.137 -1.168 -1.614 1.00 0.00 H new ATOM 67 N LYS A 7 -4.204 -3.686 0.778 1.00 0.00 N ATOM 68 CA LYS A 7 -3.033 -4.505 1.204 1.00 0.00 C ATOM 69 C LYS A 7 -1.933 -4.427 0.142 1.00 0.00 C ATOM 70 O LYS A 7 -0.772 -4.245 0.448 1.00 0.00 O ATOM 71 CB LYS A 7 -3.568 -5.933 1.319 1.00 0.00 C ATOM 72 CG LYS A 7 -3.972 -6.214 2.768 1.00 0.00 C ATOM 73 CD LYS A 7 -4.293 -7.701 2.927 1.00 0.00 C ATOM 74 CE LYS A 7 -3.220 -8.366 3.792 1.00 0.00 C ATOM 75 NZ LYS A 7 -3.319 -9.819 3.478 1.00 0.00 N ATOM 0 H LYS A 7 -5.115 -4.120 0.927 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.600 -4.159 2.143 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.426 -6.065 0.659 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.807 -6.644 0.998 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.165 -5.931 3.444 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.840 -5.612 3.038 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.274 -7.825 3.386 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.336 -8.181 1.949 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.228 -7.978 3.559 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.394 -8.178 4.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.613 -10.343 4.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.271 -10.162 3.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.142 -9.968 2.464 1.00 0.00 H new ATOM 89 N TRP A 8 -2.293 -4.553 -1.107 1.00 0.00 N ATOM 90 CA TRP A 8 -1.271 -4.475 -2.189 1.00 0.00 C ATOM 91 C TRP A 8 -0.430 -3.213 -2.001 1.00 0.00 C ATOM 92 O TRP A 8 0.778 -3.269 -1.881 1.00 0.00 O ATOM 93 CB TRP A 8 -2.075 -4.406 -3.488 1.00 0.00 C ATOM 94 CG TRP A 8 -1.190 -3.952 -4.604 1.00 0.00 C ATOM 95 CD1 TRP A 8 -0.378 -4.757 -5.328 1.00 0.00 C ATOM 96 CD2 TRP A 8 -1.014 -2.607 -5.135 1.00 0.00 C ATOM 97 NE1 TRP A 8 0.284 -3.990 -6.271 1.00 0.00 N ATOM 98 CE2 TRP A 8 -0.073 -2.659 -6.190 1.00 0.00 C ATOM 99 CE3 TRP A 8 -1.574 -1.360 -4.807 1.00 0.00 C ATOM 100 CZ2 TRP A 8 0.299 -1.514 -6.895 1.00 0.00 C ATOM 101 CZ3 TRP A 8 -1.202 -0.205 -5.513 1.00 0.00 C ATOM 102 CH2 TRP A 8 -0.267 -0.281 -6.556 1.00 0.00 C ATOM 0 H TRP A 8 -3.250 -4.706 -1.424 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.586 -5.323 -2.189 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.495 -5.385 -3.719 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.913 -3.718 -3.373 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.265 -5.822 -5.192 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.954 -4.363 -6.944 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.295 -1.290 -4.006 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.019 -1.579 -7.697 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.638 0.748 -5.252 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.015 0.611 -7.096 1.00 0.00 H new ATOM 113 N CYS A 9 -1.064 -2.072 -1.957 1.00 0.00 N ATOM 114 CA CYS A 9 -0.305 -0.807 -1.756 1.00 0.00 C ATOM 115 C CYS A 9 0.718 -0.999 -0.637 1.00 0.00 C ATOM 116 O CYS A 9 1.875 -0.651 -0.766 1.00 0.00 O ATOM 117 CB CYS A 9 -1.360 0.219 -1.341 1.00 0.00 C ATOM 118 SG CYS A 9 -0.593 1.853 -1.188 1.00 0.00 S ATOM 0 H CYS A 9 -2.074 -1.963 -2.052 1.00 0.00 H new ATOM 0 HA CYS A 9 0.239 -0.495 -2.647 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.161 0.250 -2.079 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.811 -0.072 -0.393 1.00 0.00 H new ATOM 123 N ARG A 10 0.292 -1.562 0.458 1.00 0.00 N ATOM 124 CA ARG A 10 1.220 -1.794 1.594 1.00 0.00 C ATOM 125 C ARG A 10 2.354 -2.730 1.169 1.00 0.00 C ATOM 126 O ARG A 10 3.494 -2.552 1.548 1.00 0.00 O ATOM 127 CB ARG A 10 0.356 -2.461 2.662 1.00 0.00 C ATOM 128 CG ARG A 10 -0.688 -1.471 3.177 1.00 0.00 C ATOM 129 CD ARG A 10 -1.987 -2.222 3.474 1.00 0.00 C ATOM 130 NE ARG A 10 -2.737 -1.347 4.415 1.00 0.00 N ATOM 131 CZ ARG A 10 -2.281 -1.133 5.621 1.00 0.00 C ATOM 132 NH1 ARG A 10 -1.169 -1.695 6.013 1.00 0.00 N ATOM 133 NH2 ARG A 10 -2.941 -0.358 6.438 1.00 0.00 N ATOM 0 H ARG A 10 -0.667 -1.873 0.614 1.00 0.00 H new ATOM 0 HA ARG A 10 1.684 -0.874 1.948 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.137 -3.340 2.247 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.981 -2.805 3.486 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.325 -0.977 4.078 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.865 -0.692 2.436 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.557 -2.399 2.562 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.786 -3.197 3.918 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.611 -0.912 4.118 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.653 -2.303 5.377 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.816 -1.526 6.955 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.811 0.079 6.135 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.587 -0.190 7.380 1.00 0.00 H new ATOM 147 N ASP A 11 2.047 -3.730 0.388 1.00 0.00 N ATOM 148 CA ASP A 11 3.106 -4.681 -0.055 1.00 0.00 C ATOM 149 C ASP A 11 3.669 -4.261 -1.416 1.00 0.00 C ATOM 150 O ASP A 11 4.362 -5.016 -2.069 1.00 0.00 O ATOM 151 CB ASP A 11 2.403 -6.034 -0.160 1.00 0.00 C ATOM 152 CG ASP A 11 1.999 -6.510 1.237 1.00 0.00 C ATOM 153 OD1 ASP A 11 1.004 -6.020 1.743 1.00 0.00 O ATOM 154 OD2 ASP A 11 2.692 -7.359 1.775 1.00 0.00 O ATOM 0 H ASP A 11 1.110 -3.929 0.038 1.00 0.00 H new ATOM 0 HA ASP A 11 3.948 -4.709 0.637 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.522 -5.949 -0.796 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.064 -6.764 -0.627 1.00 0.00 H new ATOM 159 N HIS A 12 3.381 -3.065 -1.849 1.00 0.00 N ATOM 160 CA HIS A 12 3.906 -2.608 -3.168 1.00 0.00 C ATOM 161 C HIS A 12 4.422 -1.170 -3.065 1.00 0.00 C ATOM 162 O HIS A 12 4.550 -0.474 -4.053 1.00 0.00 O ATOM 163 CB HIS A 12 2.713 -2.687 -4.120 1.00 0.00 C ATOM 164 CG HIS A 12 2.670 -4.052 -4.750 1.00 0.00 C ATOM 165 ND1 HIS A 12 2.957 -4.256 -6.090 1.00 0.00 N ATOM 166 CD2 HIS A 12 2.378 -5.290 -4.237 1.00 0.00 C ATOM 167 CE1 HIS A 12 2.833 -5.573 -6.335 1.00 0.00 C ATOM 168 NE2 HIS A 12 2.481 -6.251 -5.239 1.00 0.00 N ATOM 0 H HIS A 12 2.807 -2.386 -1.349 1.00 0.00 H new ATOM 0 HA HIS A 12 4.741 -3.218 -3.513 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.787 -2.495 -3.578 1.00 0.00 H new ATOM 0 HB3 HIS A 12 2.796 -1.921 -4.891 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.109 -5.489 -3.210 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.998 -6.027 -7.301 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.322 -7.255 -5.155 1.00 0.00 H new ATOM 176 N SER A 13 4.723 -0.723 -1.876 1.00 0.00 N ATOM 177 CA SER A 13 5.235 0.665 -1.708 1.00 0.00 C ATOM 178 C SER A 13 6.018 0.786 -0.398 1.00 0.00 C ATOM 179 O SER A 13 6.304 -0.197 0.257 1.00 0.00 O ATOM 180 CB SER A 13 3.985 1.541 -1.665 1.00 0.00 C ATOM 181 OG SER A 13 3.434 1.638 -2.972 1.00 0.00 O ATOM 0 H SER A 13 4.636 -1.260 -1.013 1.00 0.00 H new ATOM 0 HA SER A 13 5.913 0.956 -2.511 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.252 1.115 -0.980 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.235 2.533 -1.289 1.00 0.00 H new ATOM 0 HG SER A 13 2.460 1.538 -2.925 1.00 0.00 H new ATOM 187 N ARG A 14 6.362 1.983 -0.012 1.00 0.00 N ATOM 188 CA ARG A 14 7.125 2.169 1.258 1.00 0.00 C ATOM 189 C ARG A 14 6.550 3.343 2.057 1.00 0.00 C ATOM 190 O ARG A 14 7.055 3.698 3.104 1.00 0.00 O ATOM 191 CB ARG A 14 8.559 2.471 0.824 1.00 0.00 C ATOM 192 CG ARG A 14 8.580 3.716 -0.064 1.00 0.00 C ATOM 193 CD ARG A 14 9.652 3.547 -1.140 1.00 0.00 C ATOM 194 NE ARG A 14 8.903 3.202 -2.381 1.00 0.00 N ATOM 195 CZ ARG A 14 9.525 2.647 -3.388 1.00 0.00 C ATOM 196 NH1 ARG A 14 10.804 2.394 -3.311 1.00 0.00 N ATOM 197 NH2 ARG A 14 8.865 2.344 -4.472 1.00 0.00 N ATOM 0 H ARG A 14 6.149 2.842 -0.520 1.00 0.00 H new ATOM 0 HA ARG A 14 7.071 1.290 1.900 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.189 2.627 1.700 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.972 1.620 0.283 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.604 3.864 -0.526 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.787 4.602 0.536 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.229 4.463 -1.269 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.358 2.760 -0.874 1.00 0.00 H new ATOM 0 HE ARG A 14 7.904 3.399 -2.445 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.320 2.630 -2.463 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.287 1.961 -4.098 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.866 2.540 -4.532 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.348 1.911 -5.259 1.00 0.00 H new ATOM 211 N CYS A 15 5.502 3.948 1.571 1.00 0.00 N ATOM 212 CA CYS A 15 4.900 5.100 2.297 1.00 0.00 C ATOM 213 C CYS A 15 3.929 4.609 3.375 1.00 0.00 C ATOM 214 O CYS A 15 3.702 5.272 4.368 1.00 0.00 O ATOM 215 CB CYS A 15 4.155 5.889 1.221 1.00 0.00 C ATOM 216 SG CYS A 15 2.749 4.918 0.625 1.00 0.00 S ATOM 0 H CYS A 15 5.036 3.693 0.700 1.00 0.00 H new ATOM 0 HA CYS A 15 5.650 5.704 2.807 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.808 6.840 1.627 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.827 6.121 0.395 1.00 0.00 H new ATOM 221 N CYS A 16 3.349 3.454 3.189 1.00 0.00 N ATOM 222 CA CYS A 16 2.395 2.928 4.200 1.00 0.00 C ATOM 223 C CYS A 16 3.135 2.554 5.487 1.00 0.00 C ATOM 224 O CYS A 16 2.523 2.278 6.500 1.00 0.00 O ATOM 225 CB CYS A 16 1.792 1.687 3.547 1.00 0.00 C ATOM 226 SG CYS A 16 0.848 2.173 2.082 1.00 0.00 S ATOM 0 H CYS A 16 3.497 2.853 2.378 1.00 0.00 H new ATOM 0 HA CYS A 16 1.636 3.659 4.478 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.582 0.990 3.269 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.144 1.169 4.255 1.00 0.00 H new HETATM 231 N NH2 A 17 4.439 2.531 5.489 1.00 0.00 N TER 234 NH2 A 17