USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 107 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 6 CYS SG : rot -23:sc= -8.26! USER MOD Set 1.2: A 8 CYS SG : rot 100:sc= -1.75! USER MOD Set 1.3: A 17 CYS SG : rot -98:sc= 0.27 USER MOD Set 1.4: A 18 HIS : no HE2:sc= -2.79 K(o=-13,f=-18!) USER MOD Single : A 10 SER OG : rot 95:sc= -4.79! USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -1.34 K(o=-1.3,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 48 N ASP A 4 0.776 -4.594 -2.082 1.00 0.00 N ATOM 49 CA ASP A 4 1.501 -3.686 -1.148 1.00 0.00 C ATOM 50 C ASP A 4 2.974 -3.628 -1.547 1.00 0.00 C ATOM 51 O ASP A 4 3.834 -4.133 -0.852 1.00 0.00 O ATOM 52 CB ASP A 4 1.345 -4.305 0.233 1.00 0.00 C ATOM 53 CG ASP A 4 -0.034 -3.979 0.793 1.00 0.00 C ATOM 54 OD1 ASP A 4 -0.787 -3.300 0.114 1.00 0.00 O ATOM 55 OD2 ASP A 4 -0.313 -4.414 1.894 1.00 0.00 O ATOM 0 HA ASP A 4 1.110 -2.669 -1.169 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.477 -5.385 0.174 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.118 -3.925 0.901 1.00 0.00 H new ATOM 60 N PRO A 5 3.208 -3.012 -2.669 1.00 0.00 N ATOM 61 CA PRO A 5 4.588 -2.875 -3.209 1.00 0.00 C ATOM 62 C PRO A 5 5.466 -2.080 -2.232 1.00 0.00 C ATOM 63 O PRO A 5 5.801 -2.572 -1.173 1.00 0.00 O ATOM 64 CB PRO A 5 4.360 -2.123 -4.525 1.00 0.00 C ATOM 65 CG PRO A 5 3.068 -1.405 -4.303 1.00 0.00 C ATOM 66 CD PRO A 5 2.224 -2.378 -3.546 1.00 0.00 C ATOM 0 HA PRO A 5 5.109 -3.821 -3.354 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.173 -1.428 -4.735 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.298 -2.807 -5.372 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.217 -0.485 -3.737 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.602 -1.126 -5.248 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.434 -1.882 -2.982 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.740 -3.099 -4.205 1.00 0.00 H new ATOM 74 N CYS A 6 5.831 -0.862 -2.575 1.00 0.00 N ATOM 75 CA CYS A 6 6.680 -0.034 -1.673 1.00 0.00 C ATOM 76 C CYS A 6 7.665 -0.954 -0.916 1.00 0.00 C ATOM 77 O CYS A 6 8.040 -1.979 -1.449 1.00 0.00 O ATOM 78 CB CYS A 6 5.652 0.681 -0.785 1.00 0.00 C ATOM 79 SG CYS A 6 4.881 -0.493 0.345 1.00 0.00 S ATOM 0 H CYS A 6 5.571 -0.409 -3.451 1.00 0.00 H new ATOM 0 HA CYS A 6 7.322 0.696 -2.166 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.139 1.475 -0.219 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.890 1.153 -1.406 1.00 0.00 H new ATOM 0 HG CYS A 6 4.980 -1.694 -0.143 1.00 0.00 H new ATOM 84 N PRO A 7 8.069 -0.599 0.279 1.00 0.00 N ATOM 85 CA PRO A 7 9.002 -1.444 1.022 1.00 0.00 C ATOM 86 C PRO A 7 8.198 -2.347 1.935 1.00 0.00 C ATOM 87 O PRO A 7 8.666 -2.791 2.965 1.00 0.00 O ATOM 88 CB PRO A 7 9.800 -0.446 1.835 1.00 0.00 C ATOM 89 CG PRO A 7 8.904 0.738 1.992 1.00 0.00 C ATOM 90 CD PRO A 7 7.725 0.567 1.067 1.00 0.00 C ATOM 0 HA PRO A 7 9.635 -2.076 0.400 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.078 -0.860 2.804 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.725 -0.175 1.327 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.567 0.824 3.025 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.442 1.656 1.755 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.800 0.415 1.623 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.579 1.446 0.439 1.00 0.00 H new ATOM 98 N CYS A 8 6.969 -2.597 1.580 1.00 0.00 N ATOM 99 CA CYS A 8 6.130 -3.442 2.452 1.00 0.00 C ATOM 100 C CYS A 8 6.012 -4.860 1.890 1.00 0.00 C ATOM 101 O CYS A 8 6.306 -5.830 2.560 1.00 0.00 O ATOM 102 CB CYS A 8 4.756 -2.779 2.491 1.00 0.00 C ATOM 103 SG CYS A 8 4.860 -1.218 3.400 1.00 0.00 S ATOM 0 H CYS A 8 6.519 -2.254 0.731 1.00 0.00 H new ATOM 0 HA CYS A 8 6.566 -3.527 3.447 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.400 -2.598 1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.035 -3.442 2.969 1.00 0.00 H new ATOM 0 HG CYS A 8 4.938 -0.230 2.558 1.00 0.00 H new ATOM 108 N GLY A 9 5.573 -4.990 0.665 1.00 0.00 N ATOM 109 CA GLY A 9 5.426 -6.352 0.075 1.00 0.00 C ATOM 110 C GLY A 9 4.359 -7.124 0.849 1.00 0.00 C ATOM 111 O GLY A 9 4.659 -7.874 1.757 1.00 0.00 O ATOM 0 H GLY A 9 5.312 -4.218 0.052 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.147 -6.278 -0.976 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.377 -6.883 0.115 1.00 0.00 H new ATOM 115 N SER A 10 3.113 -6.939 0.510 1.00 0.00 N ATOM 116 CA SER A 10 2.037 -7.648 1.238 1.00 0.00 C ATOM 117 C SER A 10 0.688 -7.485 0.519 1.00 0.00 C ATOM 118 O SER A 10 0.579 -7.715 -0.670 1.00 0.00 O ATOM 119 CB SER A 10 2.024 -6.968 2.593 1.00 0.00 C ATOM 120 OG SER A 10 1.743 -5.586 2.426 1.00 0.00 O ATOM 0 H SER A 10 2.798 -6.325 -0.242 1.00 0.00 H new ATOM 0 HA SER A 10 2.202 -8.723 1.307 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.273 -7.428 3.235 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.987 -7.097 3.086 1.00 0.00 H new ATOM 0 HG SER A 10 0.783 -5.431 2.546 1.00 0.00 H new ATOM 126 N GLY A 11 -0.339 -7.096 1.232 1.00 0.00 N ATOM 127 CA GLY A 11 -1.678 -6.943 0.584 1.00 0.00 C ATOM 128 C GLY A 11 -2.354 -5.617 0.975 1.00 0.00 C ATOM 129 O GLY A 11 -2.601 -4.773 0.136 1.00 0.00 O ATOM 0 H GLY A 11 -0.309 -6.879 2.228 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.565 -6.988 -0.499 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.319 -7.776 0.872 1.00 0.00 H new ATOM 133 N LYS A 12 -2.687 -5.434 2.228 1.00 0.00 N ATOM 134 CA LYS A 12 -3.382 -4.171 2.637 1.00 0.00 C ATOM 135 C LYS A 12 -2.414 -3.161 3.245 1.00 0.00 C ATOM 136 O LYS A 12 -2.616 -1.969 3.150 1.00 0.00 O ATOM 137 CB LYS A 12 -4.421 -4.606 3.671 1.00 0.00 C ATOM 138 CG LYS A 12 -5.367 -5.631 3.040 1.00 0.00 C ATOM 139 CD LYS A 12 -6.047 -6.448 4.140 1.00 0.00 C ATOM 140 CE LYS A 12 -5.018 -7.370 4.800 1.00 0.00 C ATOM 141 NZ LYS A 12 -5.386 -7.384 6.244 1.00 0.00 N ATOM 0 H LYS A 12 -2.510 -6.098 2.982 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.831 -3.673 1.778 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.926 -5.038 4.541 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.985 -3.742 4.022 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.117 -5.123 2.434 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.812 -6.291 2.373 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.485 -5.783 4.884 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.862 -7.037 3.719 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.055 -8.372 4.373 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.004 -6.998 4.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.725 -7.996 6.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.336 -6.417 6.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.354 -7.749 6.352 1.00 0.00 H new ATOM 155 N LYS A 13 -1.380 -3.636 3.868 1.00 0.00 N ATOM 156 CA LYS A 13 -0.376 -2.727 4.500 1.00 0.00 C ATOM 157 C LYS A 13 -0.271 -1.407 3.756 1.00 0.00 C ATOM 158 O LYS A 13 -0.683 -0.375 4.243 1.00 0.00 O ATOM 159 CB LYS A 13 0.950 -3.485 4.430 1.00 0.00 C ATOM 160 CG LYS A 13 2.092 -2.565 4.870 1.00 0.00 C ATOM 161 CD LYS A 13 2.385 -2.779 6.354 1.00 0.00 C ATOM 162 CE LYS A 13 3.782 -2.240 6.676 1.00 0.00 C ATOM 163 NZ LYS A 13 3.891 -2.320 8.159 1.00 0.00 N ATOM 0 H LYS A 13 -1.179 -4.631 3.971 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.658 -2.476 5.523 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.911 -4.365 5.071 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.125 -3.838 3.414 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.985 -2.771 4.280 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.823 -1.524 4.689 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.637 -2.270 6.961 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.326 -3.839 6.599 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.556 -2.834 6.190 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.900 -1.215 6.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.823 -1.968 8.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.145 -1.740 8.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.781 -3.309 8.462 1.00 0.00 H new ATOM 177 N TYR A 14 0.287 -1.443 2.591 1.00 0.00 N ATOM 178 CA TYR A 14 0.443 -0.206 1.782 1.00 0.00 C ATOM 179 C TYR A 14 -0.746 0.726 1.990 1.00 0.00 C ATOM 180 O TYR A 14 -0.586 1.900 2.247 1.00 0.00 O ATOM 181 CB TYR A 14 0.484 -0.700 0.348 1.00 0.00 C ATOM 182 CG TYR A 14 0.960 0.423 -0.552 1.00 0.00 C ATOM 183 CD1 TYR A 14 0.225 1.614 -0.640 1.00 0.00 C ATOM 184 CD2 TYR A 14 2.151 0.284 -1.275 1.00 0.00 C ATOM 185 CE1 TYR A 14 0.680 2.662 -1.448 1.00 0.00 C ATOM 186 CE2 TYR A 14 2.603 1.331 -2.086 1.00 0.00 C ATOM 187 CZ TYR A 14 1.870 2.522 -2.172 1.00 0.00 C ATOM 188 OH TYR A 14 2.323 3.557 -2.968 1.00 0.00 O ATOM 0 H TYR A 14 0.650 -2.289 2.152 1.00 0.00 H new ATOM 0 HA TYR A 14 1.333 0.361 2.056 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.152 -1.557 0.265 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.505 -1.036 0.038 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.694 1.723 -0.083 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.721 -0.631 -1.207 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.113 3.579 -1.513 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.519 1.221 -2.647 1.00 0.00 H new ATOM 0 HH TYR A 14 3.163 3.295 -3.399 1.00 0.00 H new ATOM 198 N LYS A 15 -1.942 0.221 1.889 1.00 0.00 N ATOM 199 CA LYS A 15 -3.114 1.110 2.095 1.00 0.00 C ATOM 200 C LYS A 15 -2.948 1.855 3.422 1.00 0.00 C ATOM 201 O LYS A 15 -3.152 3.051 3.511 1.00 0.00 O ATOM 202 CB LYS A 15 -4.327 0.179 2.154 1.00 0.00 C ATOM 203 CG LYS A 15 -4.539 -0.485 0.793 1.00 0.00 C ATOM 204 CD LYS A 15 -5.888 -1.208 0.790 1.00 0.00 C ATOM 205 CE LYS A 15 -6.409 -1.318 -0.645 1.00 0.00 C ATOM 206 NZ LYS A 15 -7.891 -1.245 -0.521 1.00 0.00 N ATOM 0 H LYS A 15 -2.156 -0.753 1.676 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.222 1.853 1.304 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.176 -0.582 2.920 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.216 0.743 2.436 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.513 0.264 0.002 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.734 -1.191 0.590 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.780 -2.201 1.226 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.604 -0.665 1.407 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.024 -0.510 -1.268 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.097 -2.254 -1.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.322 -1.314 -1.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.229 -2.030 0.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.159 -0.340 -0.083 1.00 0.00 H new ATOM 220 N GLN A 16 -2.564 1.145 4.449 1.00 0.00 N ATOM 221 CA GLN A 16 -2.368 1.784 5.783 1.00 0.00 C ATOM 222 C GLN A 16 -0.977 2.416 5.863 1.00 0.00 C ATOM 223 O GLN A 16 -0.687 3.199 6.746 1.00 0.00 O ATOM 224 CB GLN A 16 -2.482 0.638 6.790 1.00 0.00 C ATOM 225 CG GLN A 16 -3.717 -0.209 6.476 1.00 0.00 C ATOM 226 CD GLN A 16 -4.975 0.571 6.856 1.00 0.00 C ATOM 227 OE1 GLN A 16 -5.001 1.784 6.772 1.00 0.00 O ATOM 228 NE2 GLN A 16 -6.027 -0.075 7.277 1.00 0.00 N ATOM 0 H GLN A 16 -2.376 0.143 4.421 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.095 2.574 5.973 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.586 0.018 6.752 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.551 1.037 7.802 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.739 -0.462 5.416 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.677 -1.149 7.027 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.006 -1.092 7.348 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.870 0.437 7.535 1.00 0.00 H new ATOM 237 N CYS A 17 -0.112 2.073 4.950 1.00 0.00 N ATOM 238 CA CYS A 17 1.264 2.643 4.968 1.00 0.00 C ATOM 239 C CYS A 17 1.384 3.757 3.926 1.00 0.00 C ATOM 240 O CYS A 17 1.587 4.908 4.251 1.00 0.00 O ATOM 241 CB CYS A 17 2.176 1.465 4.612 1.00 0.00 C ATOM 242 SG CYS A 17 3.823 2.077 4.172 1.00 0.00 S ATOM 0 H CYS A 17 -0.299 1.420 4.189 1.00 0.00 H new ATOM 0 HA CYS A 17 1.524 3.084 5.930 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.246 0.779 5.456 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.752 0.903 3.780 1.00 0.00 H new ATOM 0 HG CYS A 17 3.931 2.140 2.878 1.00 0.00 H new ATOM 247 N HIS A 18 1.261 3.418 2.673 1.00 0.00 N ATOM 248 CA HIS A 18 1.370 4.450 1.604 1.00 0.00 C ATOM 249 C HIS A 18 -0.002 4.731 0.984 1.00 0.00 C ATOM 250 O HIS A 18 -0.111 5.412 -0.017 1.00 0.00 O ATOM 251 CB HIS A 18 2.312 3.836 0.572 1.00 0.00 C ATOM 252 CG HIS A 18 3.719 3.893 1.091 1.00 0.00 C ATOM 253 ND1 HIS A 18 4.537 2.777 1.111 1.00 0.00 N ATOM 254 CD2 HIS A 18 4.466 4.917 1.616 1.00 0.00 C ATOM 255 CE1 HIS A 18 5.717 3.148 1.632 1.00 0.00 C ATOM 256 NE2 HIS A 18 5.730 4.444 1.960 1.00 0.00 N ATOM 0 H HIS A 18 1.089 2.469 2.342 1.00 0.00 H new ATOM 0 HA HIS A 18 1.738 5.403 1.984 1.00 0.00 H new ATOM 0 HB2 HIS A 18 2.027 2.803 0.372 1.00 0.00 H new ATOM 0 HB3 HIS A 18 2.238 4.376 -0.372 1.00 0.00 H new ATOM 0 HD1 HIS A 18 4.288 1.842 0.788 1.00 0.00 H new ATOM 0 HD2 HIS A 18 4.126 5.934 1.743 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.555 2.480 1.770 1.00 0.00 H new ATOM 264 N GLY A 19 -1.051 4.213 1.563 1.00 0.00 N ATOM 265 CA GLY A 19 -2.406 4.453 0.993 1.00 0.00 C ATOM 266 C GLY A 19 -2.941 5.808 1.470 1.00 0.00 C ATOM 267 O GLY A 19 -3.640 6.494 0.752 1.00 0.00 O ATOM 0 H GLY A 19 -1.028 3.636 2.404 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.361 4.433 -0.096 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.085 3.657 1.298 1.00 0.00 H new