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= 1.6 K(o=2.3,f=0.49) USER MOD Set 1.2: A 16 GLN : amide:sc= 0.684 K(o=2.3,f=0.49) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -0.37 K(o=-0.37,f=-3.7!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.17! C(o=-2.2!,f=-2!) USER MOD Single : A 12 MET CE :methyl 178:sc= 0 (180deg=-0.00364) USER MOD Single : A 13 SER OG : rot 81:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 54 N CYS A 4 -3.712 1.955 0.566 1.00 0.00 N ATOM 55 CA CYS A 4 -2.797 1.659 -0.518 1.00 0.00 C ATOM 56 C CYS A 4 -2.341 0.203 -0.453 1.00 0.00 C ATOM 57 O CYS A 4 -2.073 -0.399 -1.488 1.00 0.00 O ATOM 58 CB CYS A 4 -1.608 2.641 -0.542 1.00 0.00 C ATOM 59 SG CYS A 4 -1.871 4.272 -1.259 1.00 0.00 S ATOM 0 HA CYS A 4 -3.329 1.796 -1.459 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.268 2.779 0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.793 2.165 -1.087 1.00 0.00 H new ATOM 64 N CYS A 5 -2.264 -0.417 0.726 1.00 0.00 N ATOM 65 CA CYS A 5 -1.739 -1.781 0.814 1.00 0.00 C ATOM 66 C CYS A 5 -2.714 -2.808 0.225 1.00 0.00 C ATOM 67 O CYS A 5 -2.300 -3.911 -0.118 1.00 0.00 O ATOM 68 CB CYS A 5 -1.238 -2.074 2.202 1.00 0.00 C ATOM 69 SG CYS A 5 -0.680 -3.740 2.644 1.00 0.00 S ATOM 0 H CYS A 5 -2.551 -0.008 1.615 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.859 -1.870 0.177 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.408 -1.395 2.395 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.036 -1.807 2.895 1.00 0.00 H new ATOM 74 N TYR A 6 -3.965 -2.410 -0.031 1.00 0.00 N ATOM 75 CA TYR A 6 -4.912 -3.232 -0.776 1.00 0.00 C ATOM 76 C TYR A 6 -4.821 -2.979 -2.287 1.00 0.00 C ATOM 77 O TYR A 6 -5.623 -3.519 -3.050 1.00 0.00 O ATOM 78 CB TYR A 6 -6.330 -2.889 -0.306 1.00 0.00 C ATOM 79 CG TYR A 6 -6.590 -3.096 1.172 1.00 0.00 C ATOM 80 CD1 TYR A 6 -6.432 -4.369 1.750 1.00 0.00 C ATOM 81 CD2 TYR A 6 -7.019 -2.019 1.966 1.00 0.00 C ATOM 82 CE1 TYR A 6 -6.778 -4.581 3.096 1.00 0.00 C ATOM 83 CE2 TYR A 6 -7.373 -2.233 3.307 1.00 0.00 C ATOM 84 CZ TYR A 6 -7.346 -3.531 3.842 1.00 0.00 C ATOM 85 OH TYR A 6 -7.771 -3.734 5.126 1.00 0.00 O ATOM 0 H TYR A 6 -4.344 -1.513 0.273 1.00 0.00 H new ATOM 0 HA TYR A 6 -4.674 -4.280 -0.592 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.534 -1.847 -0.552 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.039 -3.494 -0.871 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -6.044 -5.185 1.158 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -7.076 -1.026 1.544 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.609 -5.544 3.555 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -7.666 -1.399 3.928 1.00 0.00 H new ATOM 0 HH TYR A 6 -8.134 -2.898 5.486 1.00 0.00 H new ATOM 95 N HIS A 7 -3.931 -2.090 -2.738 1.00 0.00 N ATOM 96 CA HIS A 7 -3.872 -1.607 -4.112 1.00 0.00 C ATOM 97 C HIS A 7 -2.400 -1.525 -4.544 1.00 0.00 C ATOM 98 O HIS A 7 -1.821 -0.446 -4.474 1.00 0.00 O ATOM 99 CB HIS A 7 -4.545 -0.227 -4.180 1.00 0.00 C ATOM 100 CG HIS A 7 -5.969 -0.164 -3.672 1.00 0.00 C ATOM 101 ND1 HIS A 7 -6.843 -1.240 -3.700 1.00 0.00 N ATOM 102 CD2 HIS A 7 -6.623 0.882 -3.071 1.00 0.00 C ATOM 103 CE1 HIS A 7 -7.990 -0.819 -3.143 1.00 0.00 C ATOM 104 NE2 HIS A 7 -7.900 0.462 -2.750 1.00 0.00 N ATOM 0 H HIS A 7 -3.215 -1.679 -2.139 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.396 -2.284 -4.786 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.943 0.479 -3.607 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.533 0.112 -5.216 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.652 -2.171 -4.071 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.212 1.862 -2.882 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.872 -1.432 -3.026 1.00 0.00 H new ATOM 113 N PRO A 8 -1.795 -2.637 -4.995 1.00 0.00 N ATOM 114 CA PRO A 8 -0.362 -2.817 -5.192 1.00 0.00 C ATOM 115 C PRO A 8 0.450 -1.541 -5.426 1.00 0.00 C ATOM 116 O PRO A 8 1.172 -1.105 -4.535 1.00 0.00 O ATOM 117 CB PRO A 8 -0.243 -3.870 -6.289 1.00 0.00 C ATOM 118 CG PRO A 8 -1.411 -4.794 -5.939 1.00 0.00 C ATOM 119 CD PRO A 8 -2.489 -3.843 -5.415 1.00 0.00 C ATOM 0 HA PRO A 8 0.108 -3.152 -4.267 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.343 -3.440 -7.285 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.715 -4.388 -6.260 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.757 -5.348 -6.811 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.127 -5.529 -5.186 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.222 -3.620 -6.190 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.031 -4.290 -4.582 1.00 0.00 H new ATOM 127 N THR A 9 0.308 -0.918 -6.597 1.00 0.00 N ATOM 128 CA THR A 9 1.058 0.275 -6.996 1.00 0.00 C ATOM 129 C THR A 9 1.129 1.341 -5.885 1.00 0.00 C ATOM 130 O THR A 9 2.182 1.927 -5.633 1.00 0.00 O ATOM 131 CB THR A 9 0.486 0.829 -8.312 1.00 0.00 C ATOM 132 OG1 THR A 9 1.280 1.889 -8.799 1.00 0.00 O ATOM 133 CG2 THR A 9 -0.952 1.335 -8.171 1.00 0.00 C ATOM 0 H THR A 9 -0.347 -1.236 -7.311 1.00 0.00 H new ATOM 0 HA THR A 9 2.094 -0.018 -7.166 1.00 0.00 H new ATOM 0 HB THR A 9 0.491 -0.008 -9.011 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.899 2.225 -9.637 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.300 1.713 -9.132 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.596 0.517 -7.848 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.985 2.136 -7.432 1.00 0.00 H new ATOM 141 N CYS A 10 0.011 1.544 -5.187 1.00 0.00 N ATOM 142 CA CYS A 10 -0.179 2.459 -4.068 1.00 0.00 C ATOM 143 C CYS A 10 0.868 2.180 -2.993 1.00 0.00 C ATOM 144 O CYS A 10 1.468 3.108 -2.451 1.00 0.00 O ATOM 145 CB CYS A 10 -1.649 2.328 -3.653 1.00 0.00 C ATOM 146 SG CYS A 10 -2.578 3.800 -3.108 1.00 0.00 S ATOM 0 H CYS A 10 -0.845 1.035 -5.407 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.012 3.508 -4.311 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.187 1.900 -4.498 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.694 1.599 -2.844 1.00 0.00 H new ATOM 151 N ASN A 11 1.074 0.906 -2.665 1.00 0.00 N ATOM 152 CA ASN A 11 1.999 0.459 -1.658 1.00 0.00 C ATOM 153 C ASN A 11 3.396 0.136 -2.150 1.00 0.00 C ATOM 154 O ASN A 11 4.361 0.263 -1.406 1.00 0.00 O ATOM 155 CB ASN A 11 1.356 -0.638 -0.849 1.00 0.00 C ATOM 156 CG ASN A 11 1.189 -1.958 -1.576 1.00 0.00 C ATOM 157 OD1 ASN A 11 2.140 -2.684 -1.837 1.00 0.00 O ATOM 158 ND2 ASN A 11 -0.073 -2.297 -1.772 1.00 0.00 N ATOM 0 H ASN A 11 0.577 0.139 -3.117 1.00 0.00 H new ATOM 0 HA ASN A 11 2.198 1.306 -1.002 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.954 -0.807 0.046 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.375 -0.297 -0.517 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.301 -3.211 -2.163 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.819 -1.644 -1.533 1.00 0.00 H new ATOM 165 N MET A 12 3.539 -0.168 -3.428 1.00 0.00 N ATOM 166 CA MET A 12 4.844 -0.102 -4.075 1.00 0.00 C ATOM 167 C MET A 12 5.395 1.315 -3.940 1.00 0.00 C ATOM 168 O MET A 12 6.566 1.515 -3.633 1.00 0.00 O ATOM 169 CB MET A 12 4.744 -0.543 -5.534 1.00 0.00 C ATOM 170 CG MET A 12 4.291 -2.001 -5.573 1.00 0.00 C ATOM 171 SD MET A 12 4.190 -2.711 -7.235 1.00 0.00 S ATOM 172 CE MET A 12 3.947 -4.451 -6.795 1.00 0.00 C ATOM 0 H MET A 12 2.775 -0.461 -4.037 1.00 0.00 H new ATOM 0 HA MET A 12 5.536 -0.788 -3.587 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.036 0.087 -6.072 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.709 -0.433 -6.029 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.981 -2.599 -4.978 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.312 -2.077 -5.099 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.827 -5.043 -7.703 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.813 -4.810 -6.240 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.054 -4.549 -6.178 1.00 0.00 H new ATOM 182 N SER A 13 4.506 2.295 -4.086 1.00 0.00 N ATOM 183 CA SER A 13 4.779 3.700 -3.838 1.00 0.00 C ATOM 184 C SER A 13 4.790 4.057 -2.342 1.00 0.00 C ATOM 185 O SER A 13 4.961 5.226 -2.010 1.00 0.00 O ATOM 186 CB SER A 13 3.719 4.527 -4.572 1.00 0.00 C ATOM 187 OG SER A 13 3.701 4.195 -5.947 1.00 0.00 O ATOM 0 H SER A 13 3.548 2.123 -4.390 1.00 0.00 H new ATOM 0 HA SER A 13 5.780 3.924 -4.208 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.738 4.344 -4.134 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.929 5.590 -4.450 1.00 0.00 H new ATOM 0 HG SER A 13 3.187 3.371 -6.078 1.00 0.00 H new ATOM 193 N ASN A 14 4.597 3.089 -1.433 1.00 0.00 N ATOM 194 CA ASN A 14 4.696 3.267 0.004 1.00 0.00 C ATOM 195 C ASN A 14 5.117 1.951 0.652 1.00 0.00 C ATOM 196 O ASN A 14 4.348 1.352 1.401 1.00 0.00 O ATOM 197 CB ASN A 14 3.365 3.712 0.621 1.00 0.00 C ATOM 198 CG ASN A 14 2.967 5.132 0.266 1.00 0.00 C ATOM 199 OD1 ASN A 14 3.355 6.061 0.969 1.00 0.00 O ATOM 200 ND2 ASN A 14 2.178 5.303 -0.791 1.00 0.00 N ATOM 0 H ASN A 14 4.360 2.133 -1.698 1.00 0.00 H new ATOM 0 HA ASN A 14 5.436 4.046 0.187 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.579 3.032 0.293 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.431 3.624 1.705 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.868 6.240 -1.050 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.883 4.498 -1.343 1.00 0.00 H new ATOM 207 N PRO A 15 6.343 1.493 0.388 1.00 0.00 N ATOM 208 CA PRO A 15 6.884 0.265 0.938 1.00 0.00 C ATOM 209 C PRO A 15 6.570 0.128 2.427 1.00 0.00 C ATOM 210 O PRO A 15 6.107 -0.921 2.876 1.00 0.00 O ATOM 211 CB PRO A 15 8.385 0.336 0.647 1.00 0.00 C ATOM 212 CG PRO A 15 8.462 1.198 -0.616 1.00 0.00 C ATOM 213 CD PRO A 15 7.312 2.181 -0.428 1.00 0.00 C ATOM 0 HA PRO A 15 6.439 -0.624 0.490 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.934 0.786 1.474 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.810 -0.654 0.484 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.421 1.709 -0.698 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.340 0.602 -1.520 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.654 3.096 0.056 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.882 2.470 -1.387 1.00 0.00 H new ATOM 221 N GLN A 16 6.747 1.237 3.151 1.00 0.00 N ATOM 222 CA GLN A 16 6.463 1.426 4.563 1.00 0.00 C ATOM 223 C GLN A 16 5.278 0.628 5.113 1.00 0.00 C ATOM 224 O GLN A 16 5.357 0.114 6.226 1.00 0.00 O ATOM 225 CB GLN A 16 6.338 2.928 4.863 1.00 0.00 C ATOM 226 CG GLN A 16 5.311 3.675 3.991 1.00 0.00 C ATOM 227 CD GLN A 16 5.180 5.147 4.390 1.00 0.00 C ATOM 228 OE1 GLN A 16 5.610 5.543 5.467 1.00 0.00 O ATOM 229 NE2 GLN A 16 4.595 5.988 3.539 1.00 0.00 N ATOM 0 H GLN A 16 7.121 2.086 2.726 1.00 0.00 H new ATOM 0 HA GLN A 16 7.313 1.006 5.101 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.065 3.054 5.911 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.314 3.394 4.730 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.608 3.609 2.944 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.340 3.188 4.078 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.241 5.646 2.646 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.501 6.974 3.781 1.00 0.00 H new ATOM 238 N ILE A 17 4.183 0.523 4.358 1.00 0.00 N ATOM 239 CA ILE A 17 2.959 -0.097 4.867 1.00 0.00 C ATOM 240 C ILE A 17 2.875 -1.597 4.646 1.00 0.00 C ATOM 241 O ILE A 17 2.141 -2.291 5.354 1.00 0.00 O ATOM 242 CB ILE A 17 1.692 0.585 4.327 1.00 0.00 C ATOM 243 CG1 ILE A 17 1.856 1.004 2.868 1.00 0.00 C ATOM 244 CG2 ILE A 17 1.325 1.782 5.206 1.00 0.00 C ATOM 245 CD1 ILE A 17 0.555 1.440 2.211 1.00 0.00 C ATOM 0 H ILE A 17 4.119 0.858 3.397 1.00 0.00 H new ATOM 0 HA ILE A 17 3.014 0.057 5.945 1.00 0.00 H new ATOM 0 HB ILE A 17 0.877 -0.138 4.362 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.574 1.822 2.812 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.277 0.171 2.304 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.426 2.258 4.815 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.142 1.442 6.225 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.146 2.499 5.205 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.747 1.724 1.176 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.159 0.616 2.235 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.143 2.293 2.750 1.00 0.00 H new ATOM 257 N CYS A 18 3.538 -2.073 3.610 1.00 0.00 N ATOM 258 CA CYS A 18 3.100 -3.276 2.903 1.00 0.00 C ATOM 259 C CYS A 18 4.251 -4.116 2.343 1.00 0.00 C ATOM 260 O CYS A 18 4.087 -5.315 2.145 1.00 0.00 O ATOM 261 CB CYS A 18 2.110 -2.857 1.809 1.00 0.00 C ATOM 262 SG CYS A 18 0.843 -4.066 1.328 1.00 0.00 S ATOM 0 H CYS A 18 4.385 -1.648 3.233 1.00 0.00 H new ATOM 0 HA CYS A 18 2.611 -3.935 3.620 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.603 -1.951 2.141 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.682 -2.595 0.919 1.00 0.00 H new