USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 91 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 Set 1.1: A 8 TYR OH : rot -157:sc= 0.273 USER MOD Set 1.2: A 17 SER OG : rot -61:sc= 0.334 USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 CYS SG : rot 180:sc= 0 USER MOD Single : A 10 ASN :FLIP amide:sc= 0 F(o=-0.61,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 167:sc= -0.0168 (180deg=-0.19) USER MOD Single : A 18 GLN : amide:sc= -0.733 K(o=-0.73,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 60 N CYS A 4 -5.204 -1.722 2.936 1.00 0.29 N ATOM 61 CA CYS A 4 -6.260 -0.732 3.208 1.00 0.21 C ATOM 62 C CYS A 4 -6.149 0.520 2.331 1.00 0.27 C ATOM 63 O CYS A 4 -5.648 0.477 1.210 1.00 0.48 O ATOM 64 CB CYS A 4 -6.251 -0.324 4.681 1.00 0.29 C ATOM 65 SG CYS A 4 -7.893 -0.421 5.472 1.00 0.59 S ATOM 0 HA CYS A 4 -7.203 -1.220 2.963 1.00 0.21 H new ATOM 0 HB2 CYS A 4 -5.556 -0.965 5.223 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -5.875 0.696 4.765 1.00 0.29 H new ATOM 0 HG CYS A 4 -7.797 -0.061 6.718 1.00 0.59 H new ATOM 70 N CYS A 5 -6.672 1.623 2.834 1.00 0.22 N ATOM 71 CA CYS A 5 -6.519 2.910 2.174 1.00 0.27 C ATOM 72 C CYS A 5 -5.415 3.718 2.838 1.00 0.22 C ATOM 73 O CYS A 5 -5.301 3.744 4.066 1.00 0.33 O ATOM 74 CB CYS A 5 -7.819 3.691 2.254 1.00 0.44 C ATOM 75 SG CYS A 5 -9.268 2.773 1.659 1.00 1.14 S ATOM 0 H CYS A 5 -7.209 1.655 3.701 1.00 0.22 H new ATOM 0 HA CYS A 5 -6.259 2.732 1.131 1.00 0.27 H new ATOM 0 HB2 CYS A 5 -7.989 3.988 3.289 1.00 0.44 H new ATOM 0 HB3 CYS A 5 -7.717 4.607 1.672 1.00 0.44 H new ATOM 0 HG CYS A 5 -10.328 3.517 1.768 1.00 1.14 H new ATOM 80 N GLY A 6 -4.598 4.367 2.027 1.00 0.26 N ATOM 81 CA GLY A 6 -3.522 5.177 2.547 1.00 0.27 C ATOM 82 C GLY A 6 -2.193 4.763 1.968 1.00 0.25 C ATOM 83 O GLY A 6 -2.140 4.223 0.863 1.00 0.44 O ATOM 0 H GLY A 6 -4.663 4.346 1.009 1.00 0.26 H new ATOM 0 HA2 GLY A 6 -3.710 6.226 2.317 1.00 0.27 H new ATOM 0 HA3 GLY A 6 -3.491 5.090 3.633 1.00 0.27 H new ATOM 87 N CYS A 7 -1.125 4.991 2.710 1.00 0.19 N ATOM 88 CA CYS A 7 0.201 4.616 2.258 1.00 0.18 C ATOM 89 C CYS A 7 0.799 3.582 3.200 1.00 0.15 C ATOM 90 O CYS A 7 0.883 3.797 4.411 1.00 0.17 O ATOM 91 CB CYS A 7 1.105 5.846 2.177 1.00 0.21 C ATOM 92 SG CYS A 7 0.514 7.131 1.027 1.00 1.24 S ATOM 0 H CYS A 7 -1.150 5.434 3.628 1.00 0.19 H new ATOM 0 HA CYS A 7 0.121 4.181 1.262 1.00 0.18 H new ATOM 0 HB2 CYS A 7 1.199 6.280 3.172 1.00 0.21 H new ATOM 0 HB3 CYS A 7 2.102 5.531 1.871 1.00 0.21 H new ATOM 97 N TYR A 8 1.191 2.450 2.640 1.00 0.16 N ATOM 98 CA TYR A 8 1.743 1.357 3.414 1.00 0.15 C ATOM 99 C TYR A 8 3.104 0.961 2.878 1.00 0.14 C ATOM 100 O TYR A 8 3.438 1.270 1.739 1.00 0.13 O ATOM 101 CB TYR A 8 0.801 0.160 3.374 1.00 0.17 C ATOM 102 CG TYR A 8 0.364 -0.240 1.981 1.00 0.19 C ATOM 103 CD1 TYR A 8 1.239 -0.892 1.131 1.00 0.30 C ATOM 104 CD2 TYR A 8 -0.915 0.037 1.512 1.00 0.36 C ATOM 105 CE1 TYR A 8 0.864 -1.258 -0.141 1.00 0.35 C ATOM 106 CE2 TYR A 8 -1.303 -0.330 0.239 1.00 0.41 C ATOM 107 CZ TYR A 8 -0.469 -0.969 -0.568 1.00 0.32 C ATOM 108 OH TYR A 8 -0.788 -1.350 -1.852 1.00 0.41 O ATOM 0 H TYR A 8 1.135 2.265 1.638 1.00 0.16 H new ATOM 0 HA TYR A 8 1.857 1.687 4.446 1.00 0.15 H new ATOM 0 HB2 TYR A 8 1.292 -0.691 3.847 1.00 0.17 H new ATOM 0 HB3 TYR A 8 -0.084 0.388 3.969 1.00 0.17 H new ATOM 0 HD1 TYR A 8 2.238 -1.119 1.473 1.00 0.30 H new ATOM 0 HD2 TYR A 8 -1.617 0.548 2.154 1.00 0.36 H new ATOM 0 HE1 TYR A 8 1.561 -1.752 -0.802 1.00 0.35 H new ATOM 0 HE2 TYR A 8 -2.299 -0.093 -0.104 1.00 0.41 H new ATOM 0 HH TYR A 8 -1.544 -0.816 -2.173 1.00 0.41 H new ATOM 118 N TRP A 9 3.885 0.277 3.691 1.00 0.16 N ATOM 119 CA TRP A 9 5.202 -0.152 3.264 1.00 0.15 C ATOM 120 C TRP A 9 5.147 -1.577 2.735 1.00 0.18 C ATOM 121 O TRP A 9 4.924 -2.525 3.492 1.00 0.26 O ATOM 122 CB TRP A 9 6.219 -0.063 4.402 1.00 0.18 C ATOM 123 CG TRP A 9 7.605 -0.391 3.946 1.00 0.20 C ATOM 124 CD1 TRP A 9 8.167 -1.628 3.867 1.00 0.24 C ATOM 125 CD2 TRP A 9 8.594 0.533 3.488 1.00 0.23 C ATOM 126 NE1 TRP A 9 9.445 -1.534 3.382 1.00 0.28 N ATOM 127 CE2 TRP A 9 9.734 -0.214 3.147 1.00 0.26 C ATOM 128 CE3 TRP A 9 8.628 1.920 3.335 1.00 0.27 C ATOM 129 CZ2 TRP A 9 10.891 0.384 2.660 1.00 0.31 C ATOM 130 CZ3 TRP A 9 9.776 2.508 2.853 1.00 0.32 C ATOM 131 CH2 TRP A 9 10.892 1.742 2.519 1.00 0.33 C ATOM 0 H TRP A 9 3.634 0.008 4.642 1.00 0.16 H new ATOM 0 HA TRP A 9 5.524 0.519 2.468 1.00 0.15 H new ATOM 0 HB2 TRP A 9 6.205 0.943 4.822 1.00 0.18 H new ATOM 0 HB3 TRP A 9 5.929 -0.746 5.200 1.00 0.18 H new ATOM 0 HD1 TRP A 9 7.677 -2.549 4.146 1.00 0.24 H new ATOM 0 HE1 TRP A 9 10.078 -2.318 3.222 1.00 0.28 H new ATOM 0 HE3 TRP A 9 7.768 2.522 3.590 1.00 0.27 H new ATOM 0 HZ2 TRP A 9 11.759 -0.205 2.402 1.00 0.31 H new ATOM 0 HZ3 TRP A 9 9.813 3.581 2.732 1.00 0.32 H new ATOM 0 HH2 TRP A 9 11.776 2.233 2.141 1.00 0.33 H new ATOM 142 N ASN A 10 5.342 -1.721 1.436 1.00 0.27 N ATOM 143 CA ASN A 10 5.405 -3.034 0.814 1.00 0.36 C ATOM 144 C ASN A 10 6.796 -3.290 0.238 1.00 0.34 C ATOM 145 O ASN A 10 7.086 -2.942 -0.911 1.00 0.36 O ATOM 146 CB ASN A 10 4.348 -3.157 -0.289 1.00 0.45 C ATOM 147 CG ASN A 10 4.367 -4.511 -0.988 1.00 0.58 C ATOM 148 OD1 ASN A 10 4.665 -5.574 -0.254 1.00 0.93 O flip ATOM 149 ND2 ASN A 10 4.098 -4.600 -2.185 1.00 1.46 N flip ATOM 0 H ASN A 10 5.460 -0.942 0.788 1.00 0.27 H new ATOM 0 HA ASN A 10 5.202 -3.783 1.579 1.00 0.36 H new ATOM 0 HB2 ASN A 10 3.361 -2.991 0.142 1.00 0.45 H new ATOM 0 HB3 ASN A 10 4.509 -2.372 -1.027 1.00 0.45 H new ATOM 0 HD21 ASN A 10 3.873 -3.762 -2.721 1.00 1.46 H new ATOM 0 HD22 ASN A 10 4.100 -5.512 -2.642 1.00 1.46 H new ATOM 156 N GLY A 11 7.661 -3.873 1.057 1.00 0.37 N ATOM 157 CA GLY A 11 8.956 -4.321 0.586 1.00 0.42 C ATOM 158 C GLY A 11 10.035 -3.261 0.647 1.00 0.42 C ATOM 159 O GLY A 11 10.755 -3.161 1.641 1.00 0.45 O ATOM 0 H GLY A 11 7.486 -4.045 2.047 1.00 0.37 H new ATOM 0 HA2 GLY A 11 9.270 -5.179 1.180 1.00 0.42 H new ATOM 0 HA3 GLY A 11 8.857 -4.665 -0.443 1.00 0.42 H new ATOM 163 N SER A 12 10.171 -2.480 -0.413 1.00 0.46 N ATOM 164 CA SER A 12 11.259 -1.527 -0.497 1.00 0.55 C ATOM 165 C SER A 12 10.765 -0.084 -0.562 1.00 0.38 C ATOM 166 O SER A 12 11.567 0.847 -0.505 1.00 0.42 O ATOM 167 CB SER A 12 12.118 -1.843 -1.717 1.00 0.81 C ATOM 168 OG SER A 12 12.581 -3.184 -1.678 1.00 1.75 O ATOM 0 H SER A 12 9.546 -2.489 -1.219 1.00 0.46 H new ATOM 0 HA SER A 12 11.852 -1.620 0.413 1.00 0.55 H new ATOM 0 HB2 SER A 12 11.539 -1.680 -2.626 1.00 0.81 H new ATOM 0 HB3 SER A 12 12.968 -1.162 -1.754 1.00 0.81 H new ATOM 0 HG SER A 12 13.128 -3.364 -2.471 1.00 1.75 H new ATOM 174 N LYS A 13 9.456 0.110 -0.669 1.00 0.29 N ATOM 175 CA LYS A 13 8.905 1.457 -0.778 1.00 0.22 C ATOM 176 C LYS A 13 7.534 1.571 -0.135 1.00 0.18 C ATOM 177 O LYS A 13 6.897 0.570 0.203 1.00 0.25 O ATOM 178 CB LYS A 13 8.790 1.877 -2.240 1.00 0.37 C ATOM 179 CG LYS A 13 10.107 2.300 -2.862 1.00 1.27 C ATOM 180 CD LYS A 13 9.947 2.596 -4.334 1.00 1.66 C ATOM 181 CE LYS A 13 9.038 3.791 -4.587 1.00 1.63 C ATOM 182 NZ LYS A 13 9.590 5.042 -4.001 1.00 2.66 N ATOM 0 H LYS A 13 8.763 -0.638 -0.683 1.00 0.29 H new ATOM 0 HA LYS A 13 9.595 2.115 -0.249 1.00 0.22 H new ATOM 0 HB2 LYS A 13 8.377 1.048 -2.815 1.00 0.37 H new ATOM 0 HB3 LYS A 13 8.081 2.702 -2.317 1.00 0.37 H new ATOM 0 HG2 LYS A 13 10.486 3.184 -2.350 1.00 1.27 H new ATOM 0 HG3 LYS A 13 10.846 1.511 -2.726 1.00 1.27 H new ATOM 0 HD2 LYS A 13 10.926 2.788 -4.772 1.00 1.66 H new ATOM 0 HD3 LYS A 13 9.539 1.719 -4.837 1.00 1.66 H new ATOM 0 HE2 LYS A 13 8.901 3.922 -5.660 1.00 1.63 H new ATOM 0 HE3 LYS A 13 8.054 3.595 -4.162 1.00 1.63 H new ATOM 0 HZ1 LYS A 13 9.068 5.860 -4.375 1.00 2.66 H new ATOM 0 HZ2 LYS A 13 9.492 5.013 -2.966 1.00 2.66 H new ATOM 0 HZ3 LYS A 13 10.596 5.129 -4.252 1.00 2.66 H new ATOM 196 N ASP A 14 7.098 2.813 0.033 1.00 0.17 N ATOM 197 CA ASP A 14 5.748 3.108 0.477 1.00 0.19 C ATOM 198 C ASP A 14 4.825 3.101 -0.730 1.00 0.22 C ATOM 199 O ASP A 14 5.066 3.812 -1.708 1.00 0.30 O ATOM 200 CB ASP A 14 5.671 4.482 1.157 1.00 0.32 C ATOM 201 CG ASP A 14 6.600 4.627 2.347 1.00 1.10 C ATOM 202 OD1 ASP A 14 7.764 5.043 2.145 1.00 1.85 O ATOM 203 OD2 ASP A 14 6.167 4.354 3.489 1.00 1.72 O ATOM 0 H ASP A 14 7.671 3.640 -0.135 1.00 0.17 H new ATOM 0 HA ASP A 14 5.448 2.351 1.201 1.00 0.19 H new ATOM 0 HB2 ASP A 14 5.910 5.254 0.425 1.00 0.32 H new ATOM 0 HB3 ASP A 14 4.646 4.659 1.484 1.00 0.32 H new ATOM 208 N VAL A 15 3.783 2.300 -0.666 1.00 0.23 N ATOM 209 CA VAL A 15 2.846 2.173 -1.757 1.00 0.29 C ATOM 210 C VAL A 15 1.467 2.587 -1.278 1.00 0.25 C ATOM 211 O VAL A 15 0.888 1.965 -0.389 1.00 0.26 O ATOM 212 CB VAL A 15 2.797 0.731 -2.307 1.00 0.37 C ATOM 213 CG1 VAL A 15 1.865 0.639 -3.506 1.00 0.45 C ATOM 214 CG2 VAL A 15 4.193 0.249 -2.673 1.00 0.44 C ATOM 0 H VAL A 15 3.563 1.720 0.144 1.00 0.23 H new ATOM 0 HA VAL A 15 3.176 2.823 -2.568 1.00 0.29 H new ATOM 0 HB VAL A 15 2.405 0.083 -1.524 1.00 0.37 H new ATOM 0 HG11 VAL A 15 1.847 -0.386 -3.875 1.00 0.45 H new ATOM 0 HG12 VAL A 15 0.859 0.935 -3.208 1.00 0.45 H new ATOM 0 HG13 VAL A 15 2.220 1.303 -4.294 1.00 0.45 H new ATOM 0 HG21 VAL A 15 4.137 -0.769 -3.058 1.00 0.44 H new ATOM 0 HG22 VAL A 15 4.615 0.903 -3.436 1.00 0.44 H new ATOM 0 HG23 VAL A 15 4.828 0.267 -1.787 1.00 0.44 H new ATOM 224 N CYS A 16 0.978 3.669 -1.826 1.00 0.26 N ATOM 225 CA CYS A 16 -0.342 4.167 -1.476 1.00 0.25 C ATOM 226 C CYS A 16 -1.399 3.629 -2.430 1.00 0.31 C ATOM 227 O CYS A 16 -1.125 3.402 -3.611 1.00 0.46 O ATOM 228 CB CYS A 16 -0.360 5.691 -1.501 1.00 0.32 C ATOM 229 SG CYS A 16 1.128 6.471 -0.791 1.00 1.10 S ATOM 0 H CYS A 16 1.471 4.230 -2.521 1.00 0.26 H new ATOM 0 HA CYS A 16 -0.572 3.821 -0.468 1.00 0.25 H new ATOM 0 HB2 CYS A 16 -0.474 6.024 -2.532 1.00 0.32 H new ATOM 0 HB3 CYS A 16 -1.236 6.041 -0.954 1.00 0.32 H new ATOM 234 N SER A 17 -2.603 3.443 -1.905 1.00 0.29 N ATOM 235 CA SER A 17 -3.735 2.946 -2.681 1.00 0.40 C ATOM 236 C SER A 17 -4.987 2.900 -1.810 1.00 0.25 C ATOM 237 O SER A 17 -4.950 3.284 -0.638 1.00 0.28 O ATOM 238 CB SER A 17 -3.437 1.560 -3.257 1.00 0.60 C ATOM 239 OG SER A 17 -3.067 0.645 -2.242 1.00 1.05 O ATOM 0 H SER A 17 -2.824 3.632 -0.927 1.00 0.29 H new ATOM 0 HA SER A 17 -3.907 3.629 -3.513 1.00 0.40 H new ATOM 0 HB2 SER A 17 -4.316 1.186 -3.782 1.00 0.60 H new ATOM 0 HB3 SER A 17 -2.635 1.635 -3.991 1.00 0.60 H new ATOM 0 HG SER A 17 -2.257 0.965 -1.793 1.00 1.05 H new ATOM 245 N GLN A 18 -6.096 2.441 -2.383 1.00 0.37 N ATOM 246 CA GLN A 18 -7.368 2.428 -1.680 1.00 0.29 C ATOM 247 C GLN A 18 -7.980 1.028 -1.665 1.00 0.32 C ATOM 248 O GLN A 18 -8.878 0.731 -2.450 1.00 0.36 O ATOM 249 CB GLN A 18 -8.358 3.399 -2.339 1.00 0.31 C ATOM 250 CG GLN A 18 -7.933 4.854 -2.322 1.00 0.43 C ATOM 251 CD GLN A 18 -6.842 5.187 -3.321 1.00 0.79 C ATOM 252 OE1 GLN A 18 -6.747 4.579 -4.389 1.00 1.56 O ATOM 253 NE2 GLN A 18 -6.004 6.150 -2.978 1.00 1.51 N ATOM 0 H GLN A 18 -6.136 2.073 -3.334 1.00 0.37 H new ATOM 0 HA GLN A 18 -7.175 2.740 -0.654 1.00 0.29 H new ATOM 0 HB2 GLN A 18 -8.511 3.092 -3.374 1.00 0.31 H new ATOM 0 HB3 GLN A 18 -9.321 3.311 -1.835 1.00 0.31 H new ATOM 0 HG2 GLN A 18 -8.802 5.479 -2.527 1.00 0.43 H new ATOM 0 HG3 GLN A 18 -7.586 5.109 -1.321 1.00 0.43 H new ATOM 0 HE21 GLN A 18 -6.116 6.630 -2.085 1.00 1.51 H new ATOM 0 HE22 GLN A 18 -5.245 6.414 -3.607 1.00 1.51 H new