USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 99 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 14 ASN : amide:sc= 1.77 K(o=2.7,f=0.34) USER MOD Set 1.2: A 16 GLN : amide:sc= 0.889 K(o=2.7,f=0.34) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -0.419 K(o=-0.42,f=-3.8!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0972 USER MOD Single : A 11 ASN : amide:sc= -2.14! C(o=-2.1!,f=-5.7!) USER MOD Single : A 12 MET CE :methyl -179:sc=-0.00199 (180deg=-0.00429) USER MOD Single : A 13 SER OG : rot 85:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 54 N CYS A 4 -3.758 1.769 0.599 1.00 0.00 N ATOM 55 CA CYS A 4 -2.785 1.478 -0.430 1.00 0.00 C ATOM 56 C CYS A 4 -2.268 0.048 -0.321 1.00 0.00 C ATOM 57 O CYS A 4 -1.929 -0.541 -1.343 1.00 0.00 O ATOM 58 CB CYS A 4 -1.622 2.485 -0.430 1.00 0.00 C ATOM 59 SG CYS A 4 -1.957 4.173 -0.930 1.00 0.00 S ATOM 0 HA CYS A 4 -3.300 1.578 -1.385 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.207 2.513 0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.843 2.093 -1.084 1.00 0.00 H new ATOM 64 N CYS A 5 -2.224 -0.546 0.879 1.00 0.00 N ATOM 65 CA CYS A 5 -1.675 -1.895 1.017 1.00 0.00 C ATOM 66 C CYS A 5 -2.465 -2.901 0.173 1.00 0.00 C ATOM 67 O CYS A 5 -1.918 -3.906 -0.275 1.00 0.00 O ATOM 68 CB CYS A 5 -1.555 -2.306 2.474 1.00 0.00 C ATOM 69 SG CYS A 5 -1.086 -3.989 2.964 1.00 0.00 S ATOM 0 H CYS A 5 -2.554 -0.124 1.747 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.659 -1.889 0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.831 -1.632 2.932 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.519 -2.101 2.939 1.00 0.00 H new ATOM 74 N TYR A 6 -3.738 -2.601 -0.090 1.00 0.00 N ATOM 75 CA TYR A 6 -4.617 -3.444 -0.882 1.00 0.00 C ATOM 76 C TYR A 6 -4.572 -3.104 -2.377 1.00 0.00 C ATOM 77 O TYR A 6 -5.397 -3.612 -3.139 1.00 0.00 O ATOM 78 CB TYR A 6 -6.037 -3.252 -0.339 1.00 0.00 C ATOM 79 CG TYR A 6 -6.185 -3.438 1.162 1.00 0.00 C ATOM 80 CD1 TYR A 6 -5.599 -4.544 1.810 1.00 0.00 C ATOM 81 CD2 TYR A 6 -6.907 -2.493 1.918 1.00 0.00 C ATOM 82 CE1 TYR A 6 -5.816 -4.752 3.183 1.00 0.00 C ATOM 83 CE2 TYR A 6 -7.147 -2.721 3.284 1.00 0.00 C ATOM 84 CZ TYR A 6 -6.686 -3.905 3.884 1.00 0.00 C ATOM 85 OH TYR A 6 -7.068 -4.221 5.154 1.00 0.00 O ATOM 0 H TYR A 6 -4.188 -1.751 0.249 1.00 0.00 H new ATOM 0 HA TYR A 6 -4.290 -4.480 -0.798 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.377 -2.250 -0.600 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.700 -3.955 -0.843 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.983 -5.232 1.251 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -7.276 -1.593 1.448 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.315 -5.560 3.695 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -7.683 -1.989 3.870 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.671 -3.528 5.496 1.00 0.00 H new ATOM 95 N HIS A 7 -3.711 -2.177 -2.809 1.00 0.00 N ATOM 96 CA HIS A 7 -3.748 -1.596 -4.149 1.00 0.00 C ATOM 97 C HIS A 7 -2.315 -1.437 -4.686 1.00 0.00 C ATOM 98 O HIS A 7 -1.713 -0.395 -4.447 1.00 0.00 O ATOM 99 CB HIS A 7 -4.462 -0.236 -4.082 1.00 0.00 C ATOM 100 CG HIS A 7 -5.861 -0.249 -3.504 1.00 0.00 C ATOM 101 ND1 HIS A 7 -6.710 -1.344 -3.569 1.00 0.00 N ATOM 102 CD2 HIS A 7 -6.511 0.733 -2.800 1.00 0.00 C ATOM 103 CE1 HIS A 7 -7.837 -0.996 -2.927 1.00 0.00 C ATOM 104 NE2 HIS A 7 -7.758 0.255 -2.446 1.00 0.00 N ATOM 0 H HIS A 7 -2.960 -1.806 -2.227 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.294 -2.251 -4.828 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.851 0.444 -3.488 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.510 0.177 -5.090 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.516 -2.239 -4.017 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.116 1.710 -2.564 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.697 -1.640 -2.812 1.00 0.00 H new ATOM 113 N PRO A 8 -1.782 -2.423 -5.432 1.00 0.00 N ATOM 114 CA PRO A 8 -0.385 -2.532 -5.837 1.00 0.00 C ATOM 115 C PRO A 8 0.380 -1.218 -5.985 1.00 0.00 C ATOM 116 O PRO A 8 1.261 -0.919 -5.189 1.00 0.00 O ATOM 117 CB PRO A 8 -0.393 -3.402 -7.091 1.00 0.00 C ATOM 118 CG PRO A 8 -1.512 -4.390 -6.759 1.00 0.00 C ATOM 119 CD PRO A 8 -2.524 -3.547 -5.981 1.00 0.00 C ATOM 0 HA PRO A 8 0.194 -2.989 -5.034 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.607 -2.825 -7.991 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.563 -3.901 -7.252 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.953 -4.813 -7.662 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.144 -5.225 -6.163 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.326 -3.202 -6.633 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -2.988 -4.132 -5.187 1.00 0.00 H new ATOM 127 N THR A 9 0.049 -0.413 -6.988 1.00 0.00 N ATOM 128 CA THR A 9 0.704 0.858 -7.261 1.00 0.00 C ATOM 129 C THR A 9 0.920 1.687 -5.988 1.00 0.00 C ATOM 130 O THR A 9 1.999 2.227 -5.749 1.00 0.00 O ATOM 131 CB THR A 9 -0.172 1.614 -8.267 1.00 0.00 C ATOM 132 OG1 THR A 9 -0.607 0.702 -9.259 1.00 0.00 O ATOM 133 CG2 THR A 9 0.598 2.769 -8.906 1.00 0.00 C ATOM 0 H THR A 9 -0.698 -0.632 -7.647 1.00 0.00 H new ATOM 0 HA THR A 9 1.699 0.677 -7.669 1.00 0.00 H new ATOM 0 HB THR A 9 -1.031 2.041 -7.749 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.170 1.171 -9.910 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.047 3.288 -9.615 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.919 3.465 -8.131 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.472 2.379 -9.428 1.00 0.00 H new ATOM 141 N CYS A 10 -0.128 1.762 -5.169 1.00 0.00 N ATOM 142 CA CYS A 10 -0.227 2.547 -3.952 1.00 0.00 C ATOM 143 C CYS A 10 0.876 2.143 -2.982 1.00 0.00 C ATOM 144 O CYS A 10 1.589 3.005 -2.473 1.00 0.00 O ATOM 145 CB CYS A 10 -1.652 2.371 -3.420 1.00 0.00 C ATOM 146 SG CYS A 10 -2.606 3.810 -2.814 1.00 0.00 S ATOM 0 H CYS A 10 -0.984 1.239 -5.356 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.067 3.612 -4.121 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.237 1.910 -4.216 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.603 1.651 -2.603 1.00 0.00 H new ATOM 151 N ASN A 11 1.003 0.846 -2.696 1.00 0.00 N ATOM 152 CA ASN A 11 1.937 0.338 -1.724 1.00 0.00 C ATOM 153 C ASN A 11 3.301 -0.035 -2.267 1.00 0.00 C ATOM 154 O ASN A 11 4.288 0.029 -1.542 1.00 0.00 O ATOM 155 CB ASN A 11 1.292 -0.743 -0.887 1.00 0.00 C ATOM 156 CG ASN A 11 0.744 -1.953 -1.616 1.00 0.00 C ATOM 157 OD1 ASN A 11 0.336 -1.902 -2.768 1.00 0.00 O ATOM 158 ND2 ASN A 11 0.607 -3.012 -0.839 1.00 0.00 N ATOM 0 H ASN A 11 0.446 0.119 -3.146 1.00 0.00 H new ATOM 0 HA ASN A 11 2.177 1.173 -1.066 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.027 -1.091 -0.161 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.476 -0.291 -0.323 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.140 -3.847 -1.193 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.969 -2.995 0.115 1.00 0.00 H new ATOM 165 N MET A 12 3.401 -0.288 -3.560 1.00 0.00 N ATOM 166 CA MET A 12 4.689 -0.192 -4.235 1.00 0.00 C ATOM 167 C MET A 12 5.252 1.217 -4.063 1.00 0.00 C ATOM 168 O MET A 12 6.430 1.391 -3.767 1.00 0.00 O ATOM 169 CB MET A 12 4.572 -0.610 -5.700 1.00 0.00 C ATOM 170 CG MET A 12 4.234 -2.101 -5.747 1.00 0.00 C ATOM 171 SD MET A 12 4.430 -2.902 -7.363 1.00 0.00 S ATOM 172 CE MET A 12 3.295 -1.919 -8.375 1.00 0.00 C ATOM 0 H MET A 12 2.620 -0.558 -4.159 1.00 0.00 H new ATOM 0 HA MET A 12 5.394 -0.887 -3.779 1.00 0.00 H new ATOM 0 HB2 MET A 12 3.797 -0.029 -6.200 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.506 -0.415 -6.226 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.865 -2.621 -5.026 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.202 -2.231 -5.420 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.291 -2.303 -9.395 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.289 -1.983 -7.960 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.620 -0.879 -8.380 1.00 0.00 H new ATOM 182 N SER A 13 4.377 2.217 -4.154 1.00 0.00 N ATOM 183 CA SER A 13 4.705 3.598 -3.830 1.00 0.00 C ATOM 184 C SER A 13 4.718 3.883 -2.318 1.00 0.00 C ATOM 185 O SER A 13 4.927 5.030 -1.935 1.00 0.00 O ATOM 186 CB SER A 13 3.709 4.520 -4.539 1.00 0.00 C ATOM 187 OG SER A 13 3.742 4.296 -5.934 1.00 0.00 O ATOM 0 H SER A 13 3.412 2.087 -4.458 1.00 0.00 H new ATOM 0 HA SER A 13 5.721 3.787 -4.178 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.703 4.341 -4.159 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.951 5.561 -4.325 1.00 0.00 H new ATOM 0 HG SER A 13 3.156 3.543 -6.158 1.00 0.00 H new ATOM 193 N ASN A 14 4.499 2.883 -1.451 1.00 0.00 N ATOM 194 CA ASN A 14 4.607 3.010 -0.007 1.00 0.00 C ATOM 195 C ASN A 14 4.996 1.673 0.619 1.00 0.00 C ATOM 196 O ASN A 14 4.200 1.052 1.323 1.00 0.00 O ATOM 197 CB ASN A 14 3.305 3.491 0.648 1.00 0.00 C ATOM 198 CG ASN A 14 2.944 4.931 0.329 1.00 0.00 C ATOM 199 OD1 ASN A 14 3.347 5.835 1.057 1.00 0.00 O ATOM 200 ND2 ASN A 14 2.170 5.151 -0.728 1.00 0.00 N ATOM 0 H ASN A 14 4.236 1.944 -1.752 1.00 0.00 H new ATOM 0 HA ASN A 14 5.377 3.760 0.174 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.489 2.844 0.327 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.393 3.381 1.729 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.886 6.102 -0.963 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.859 4.369 -1.304 1.00 0.00 H new ATOM 207 N PRO A 15 6.239 1.239 0.411 1.00 0.00 N ATOM 208 CA PRO A 15 6.806 0.077 1.062 1.00 0.00 C ATOM 209 C PRO A 15 6.502 0.069 2.557 1.00 0.00 C ATOM 210 O PRO A 15 6.090 -0.947 3.113 1.00 0.00 O ATOM 211 CB PRO A 15 8.308 0.174 0.787 1.00 0.00 C ATOM 212 CG PRO A 15 8.372 0.925 -0.548 1.00 0.00 C ATOM 213 CD PRO A 15 7.202 1.901 -0.434 1.00 0.00 C ATOM 0 HA PRO A 15 6.384 -0.854 0.683 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.828 0.714 1.578 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.769 -0.811 0.717 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.322 1.444 -0.677 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.258 0.252 -1.398 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.521 2.849 -0.000 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.779 2.125 -1.413 1.00 0.00 H new ATOM 221 N GLN A 16 6.668 1.241 3.175 1.00 0.00 N ATOM 222 CA GLN A 16 6.520 1.497 4.595 1.00 0.00 C ATOM 223 C GLN A 16 5.362 0.764 5.277 1.00 0.00 C ATOM 224 O GLN A 16 5.488 0.371 6.433 1.00 0.00 O ATOM 225 CB GLN A 16 6.463 3.013 4.838 1.00 0.00 C ATOM 226 CG GLN A 16 5.364 3.736 4.038 1.00 0.00 C ATOM 227 CD GLN A 16 5.280 5.221 4.397 1.00 0.00 C ATOM 228 OE1 GLN A 16 5.786 5.646 5.430 1.00 0.00 O ATOM 229 NE2 GLN A 16 4.651 6.040 3.557 1.00 0.00 N ATOM 0 H GLN A 16 6.925 2.082 2.659 1.00 0.00 H new ATOM 0 HA GLN A 16 7.403 1.074 5.074 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.303 3.194 5.901 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.429 3.448 4.583 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.563 3.631 2.971 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.402 3.261 4.231 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.235 5.672 2.702 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.585 7.036 3.769 1.00 0.00 H new ATOM 238 N ILE A 17 4.241 0.572 4.577 1.00 0.00 N ATOM 239 CA ILE A 17 3.055 -0.033 5.178 1.00 0.00 C ATOM 240 C ILE A 17 3.017 -1.547 5.078 1.00 0.00 C ATOM 241 O ILE A 17 2.422 -2.219 5.923 1.00 0.00 O ATOM 242 CB ILE A 17 1.754 0.570 4.623 1.00 0.00 C ATOM 243 CG1 ILE A 17 1.846 0.815 3.117 1.00 0.00 C ATOM 244 CG2 ILE A 17 1.408 1.859 5.374 1.00 0.00 C ATOM 245 CD1 ILE A 17 0.518 1.202 2.483 1.00 0.00 C ATOM 0 H ILE A 17 4.132 0.827 3.595 1.00 0.00 H new ATOM 0 HA ILE A 17 3.130 0.209 6.238 1.00 0.00 H new ATOM 0 HB ILE A 17 0.951 -0.150 4.781 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.573 1.605 2.929 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.222 -0.086 2.633 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.485 2.277 4.973 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.276 1.639 6.433 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.216 2.580 5.251 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.658 1.361 1.414 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.207 0.403 2.640 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.150 2.120 2.941 1.00 0.00 H new ATOM 257 N CYS A 18 3.536 -2.057 3.978 1.00 0.00 N ATOM 258 CA CYS A 18 3.062 -3.314 3.402 1.00 0.00 C ATOM 259 C CYS A 18 4.142 -4.093 2.641 1.00 0.00 C ATOM 260 O CYS A 18 3.876 -5.186 2.154 1.00 0.00 O ATOM 261 CB CYS A 18 1.850 -2.992 2.513 1.00 0.00 C ATOM 262 SG CYS A 18 0.729 -4.374 2.101 1.00 0.00 S ATOM 0 H CYS A 18 4.295 -1.619 3.456 1.00 0.00 H new ATOM 0 HA CYS A 18 2.776 -3.983 4.213 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.264 -2.217 3.008 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.219 -2.566 1.580 1.00 0.00 H new