USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=6 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= 1.86 K(o=2.8,f=0.017) USER MOD Set 1.2: A 16 GLN : amide:sc= 0.985 K(o=2.8,f=0.017) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -0.699 K(o=-0.7,f=-3.6!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.123 USER MOD Single : A 11 ASN :FLIP amide:sc= -1.8 F(o=-2.6!,f=-1.8) USER MOD Single : A 12 MET CE :methyl 178:sc= 0 (180deg=-0.00517) USER MOD Single : A 13 SER OG : rot 81:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 54 N CYS A 4 -3.845 1.761 0.591 1.00 0.00 N ATOM 55 CA CYS A 4 -2.892 1.481 -0.463 1.00 0.00 C ATOM 56 C CYS A 4 -2.460 0.014 -0.461 1.00 0.00 C ATOM 57 O CYS A 4 -2.167 -0.517 -1.533 1.00 0.00 O ATOM 58 CB CYS A 4 -1.678 2.430 -0.399 1.00 0.00 C ATOM 59 SG CYS A 4 -1.883 4.122 -0.975 1.00 0.00 S ATOM 0 HA CYS A 4 -3.398 1.666 -1.410 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.343 2.470 0.637 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.872 1.978 -0.977 1.00 0.00 H new ATOM 64 N CYS A 5 -2.421 -0.691 0.682 1.00 0.00 N ATOM 65 CA CYS A 5 -1.929 -2.071 0.616 1.00 0.00 C ATOM 66 C CYS A 5 -2.819 -2.958 -0.247 1.00 0.00 C ATOM 67 O CYS A 5 -2.341 -3.929 -0.826 1.00 0.00 O ATOM 68 CB CYS A 5 -1.667 -2.730 1.943 1.00 0.00 C ATOM 69 SG CYS A 5 -0.893 -4.374 1.930 1.00 0.00 S ATOM 0 H CYS A 5 -2.704 -0.356 1.603 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.952 -1.968 0.143 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.032 -2.065 2.528 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.617 -2.811 2.471 1.00 0.00 H new ATOM 74 N TYR A 6 -4.091 -2.589 -0.374 1.00 0.00 N ATOM 75 CA TYR A 6 -5.063 -3.342 -1.145 1.00 0.00 C ATOM 76 C TYR A 6 -5.087 -2.879 -2.604 1.00 0.00 C ATOM 77 O TYR A 6 -5.967 -3.275 -3.369 1.00 0.00 O ATOM 78 CB TYR A 6 -6.420 -3.150 -0.463 1.00 0.00 C ATOM 79 CG TYR A 6 -6.373 -3.450 1.025 1.00 0.00 C ATOM 80 CD1 TYR A 6 -5.994 -4.734 1.463 1.00 0.00 C ATOM 81 CD2 TYR A 6 -6.437 -2.396 1.956 1.00 0.00 C ATOM 82 CE1 TYR A 6 -5.805 -4.985 2.833 1.00 0.00 C ATOM 83 CE2 TYR A 6 -6.245 -2.648 3.324 1.00 0.00 C ATOM 84 CZ TYR A 6 -6.070 -3.968 3.763 1.00 0.00 C ATOM 85 OH TYR A 6 -6.135 -4.258 5.095 1.00 0.00 O ATOM 0 H TYR A 6 -4.475 -1.750 0.061 1.00 0.00 H new ATOM 0 HA TYR A 6 -4.803 -4.400 -1.172 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.756 -2.124 -0.613 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.156 -3.799 -0.938 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.848 -5.527 0.745 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -6.635 -1.390 1.617 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.459 -5.952 3.167 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.232 -1.832 4.032 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.326 -3.439 5.599 1.00 0.00 H new ATOM 95 N HIS A 7 -4.168 -1.989 -2.992 1.00 0.00 N ATOM 96 CA HIS A 7 -4.085 -1.403 -4.319 1.00 0.00 C ATOM 97 C HIS A 7 -2.600 -1.373 -4.712 1.00 0.00 C ATOM 98 O HIS A 7 -1.968 -0.335 -4.549 1.00 0.00 O ATOM 99 CB HIS A 7 -4.688 0.011 -4.270 1.00 0.00 C ATOM 100 CG HIS A 7 -6.073 0.111 -3.669 1.00 0.00 C ATOM 101 ND1 HIS A 7 -7.031 -0.885 -3.781 1.00 0.00 N ATOM 102 CD2 HIS A 7 -6.597 1.095 -2.869 1.00 0.00 C ATOM 103 CE1 HIS A 7 -8.101 -0.472 -3.083 1.00 0.00 C ATOM 104 NE2 HIS A 7 -7.881 0.725 -2.516 1.00 0.00 N ATOM 0 H HIS A 7 -3.440 -1.650 -2.364 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.641 -1.978 -5.059 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.017 0.653 -3.700 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.722 0.407 -5.285 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.940 -1.762 -4.294 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.093 2.002 -2.567 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -9.020 -1.031 -2.990 1.00 0.00 H new ATOM 113 N PRO A 8 -2.034 -2.491 -5.197 1.00 0.00 N ATOM 114 CA PRO A 8 -0.603 -2.748 -5.322 1.00 0.00 C ATOM 115 C PRO A 8 0.290 -1.513 -5.452 1.00 0.00 C ATOM 116 O PRO A 8 0.990 -1.153 -4.508 1.00 0.00 O ATOM 117 CB PRO A 8 -0.484 -3.754 -6.462 1.00 0.00 C ATOM 118 CG PRO A 8 -1.723 -4.620 -6.224 1.00 0.00 C ATOM 119 CD PRO A 8 -2.772 -3.633 -5.709 1.00 0.00 C ATOM 0 HA PRO A 8 -0.206 -3.152 -4.391 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.500 -3.272 -7.440 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.439 -4.332 -6.407 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.051 -5.108 -7.142 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.526 -5.408 -5.497 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.450 -3.333 -6.508 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.382 -4.085 -4.927 1.00 0.00 H new ATOM 127 N THR A 9 0.227 -0.835 -6.596 1.00 0.00 N ATOM 128 CA THR A 9 0.971 0.372 -6.927 1.00 0.00 C ATOM 129 C THR A 9 1.092 1.350 -5.752 1.00 0.00 C ATOM 130 O THR A 9 2.165 1.880 -5.475 1.00 0.00 O ATOM 131 CB THR A 9 0.249 1.030 -8.108 1.00 0.00 C ATOM 132 OG1 THR A 9 -0.118 0.019 -9.030 1.00 0.00 O ATOM 133 CG2 THR A 9 1.138 2.074 -8.784 1.00 0.00 C ATOM 0 H THR A 9 -0.381 -1.133 -7.359 1.00 0.00 H new ATOM 0 HA THR A 9 1.996 0.102 -7.180 1.00 0.00 H new ATOM 0 HB THR A 9 -0.641 1.546 -7.747 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.583 0.424 -9.792 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.600 2.525 -9.618 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.403 2.847 -8.063 1.00 0.00 H new ATOM 0 HG23 THR A 9 2.045 1.595 -9.153 1.00 0.00 H new ATOM 141 N CYS A 10 -0.025 1.574 -5.063 1.00 0.00 N ATOM 142 CA CYS A 10 -0.186 2.440 -3.904 1.00 0.00 C ATOM 143 C CYS A 10 0.838 2.066 -2.834 1.00 0.00 C ATOM 144 O CYS A 10 1.467 2.945 -2.248 1.00 0.00 O ATOM 145 CB CYS A 10 -1.667 2.362 -3.513 1.00 0.00 C ATOM 146 SG CYS A 10 -2.541 3.831 -2.877 1.00 0.00 S ATOM 0 H CYS A 10 -0.902 1.121 -5.321 1.00 0.00 H new ATOM 0 HA CYS A 10 0.032 3.491 -4.092 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.213 2.020 -4.392 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.758 1.582 -2.757 1.00 0.00 H new ATOM 151 N ASN A 11 1.007 0.772 -2.566 1.00 0.00 N ATOM 152 CA ASN A 11 1.911 0.256 -1.570 1.00 0.00 C ATOM 153 C ASN A 11 3.307 -0.066 -2.066 1.00 0.00 C ATOM 154 O ASN A 11 4.277 0.056 -1.325 1.00 0.00 O ATOM 155 CB ASN A 11 1.247 -0.875 -0.826 1.00 0.00 C ATOM 156 CG ASN A 11 1.072 -2.165 -1.602 1.00 0.00 C ATOM 157 OD1 ASN A 11 -0.191 -2.493 -1.828 1.00 0.00 O flip ATOM 158 ND2 ASN A 11 2.020 -2.909 -1.823 1.00 0.00 N flip ATOM 0 H ASN A 11 0.496 0.040 -3.059 1.00 0.00 H new ATOM 0 HA ASN A 11 2.108 1.065 -0.867 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.832 -1.088 0.069 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.265 -0.538 -0.493 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.971 -2.596 -1.627 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.859 -3.842 -2.203 1.00 0.00 H new ATOM 165 N MET A 12 3.434 -0.370 -3.345 1.00 0.00 N ATOM 166 CA MET A 12 4.734 -0.331 -4.004 1.00 0.00 C ATOM 167 C MET A 12 5.344 1.059 -3.828 1.00 0.00 C ATOM 168 O MET A 12 6.519 1.201 -3.503 1.00 0.00 O ATOM 169 CB MET A 12 4.596 -0.724 -5.474 1.00 0.00 C ATOM 170 CG MET A 12 4.085 -2.161 -5.547 1.00 0.00 C ATOM 171 SD MET A 12 3.942 -2.824 -7.225 1.00 0.00 S ATOM 172 CE MET A 12 3.636 -4.563 -6.826 1.00 0.00 C ATOM 0 H MET A 12 2.659 -0.646 -3.948 1.00 0.00 H new ATOM 0 HA MET A 12 5.408 -1.055 -3.547 1.00 0.00 H new ATOM 0 HB2 MET A 12 3.906 -0.051 -5.983 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.557 -0.638 -5.981 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.755 -2.801 -4.973 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.108 -2.210 -5.066 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.485 -5.126 -7.747 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.493 -4.969 -6.288 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.745 -4.642 -6.202 1.00 0.00 H new ATOM 182 N SER A 13 4.499 2.079 -3.951 1.00 0.00 N ATOM 183 CA SER A 13 4.826 3.468 -3.672 1.00 0.00 C ATOM 184 C SER A 13 4.829 3.796 -2.170 1.00 0.00 C ATOM 185 O SER A 13 4.966 4.962 -1.814 1.00 0.00 O ATOM 186 CB SER A 13 3.805 4.350 -4.396 1.00 0.00 C ATOM 187 OG SER A 13 3.788 4.052 -5.778 1.00 0.00 O ATOM 0 H SER A 13 3.535 1.953 -4.259 1.00 0.00 H new ATOM 0 HA SER A 13 5.839 3.657 -4.027 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.813 4.193 -3.971 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.053 5.401 -4.247 1.00 0.00 H new ATOM 0 HG SER A 13 3.248 3.249 -5.933 1.00 0.00 H new ATOM 193 N ASN A 14 4.661 2.807 -1.280 1.00 0.00 N ATOM 194 CA ASN A 14 4.784 2.966 0.156 1.00 0.00 C ATOM 195 C ASN A 14 5.226 1.649 0.803 1.00 0.00 C ATOM 196 O ASN A 14 4.458 0.992 1.517 1.00 0.00 O ATOM 197 CB ASN A 14 3.480 3.428 0.805 1.00 0.00 C ATOM 198 CG ASN A 14 3.037 4.845 0.490 1.00 0.00 C ATOM 199 OD1 ASN A 14 3.478 5.783 1.148 1.00 0.00 O ATOM 200 ND2 ASN A 14 2.104 4.999 -0.443 1.00 0.00 N ATOM 0 H ASN A 14 4.430 1.853 -1.558 1.00 0.00 H new ATOM 0 HA ASN A 14 5.536 3.738 0.322 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.686 2.746 0.501 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.584 3.334 1.886 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.725 5.926 -0.637 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.767 4.190 -0.966 1.00 0.00 H new ATOM 207 N PRO A 15 6.490 1.275 0.599 1.00 0.00 N ATOM 208 CA PRO A 15 7.140 0.180 1.293 1.00 0.00 C ATOM 209 C PRO A 15 6.830 0.197 2.791 1.00 0.00 C ATOM 210 O PRO A 15 6.533 -0.836 3.383 1.00 0.00 O ATOM 211 CB PRO A 15 8.632 0.357 0.996 1.00 0.00 C ATOM 212 CG PRO A 15 8.646 1.082 -0.352 1.00 0.00 C ATOM 213 CD PRO A 15 7.415 1.976 -0.259 1.00 0.00 C ATOM 0 HA PRO A 15 6.783 -0.793 0.955 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.129 0.941 1.771 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.147 -0.602 0.941 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.559 1.661 -0.492 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.580 0.386 -1.188 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.670 2.952 0.154 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.981 2.150 -1.244 1.00 0.00 H new ATOM 221 N GLN A 16 6.850 1.401 3.372 1.00 0.00 N ATOM 222 CA GLN A 16 6.585 1.670 4.776 1.00 0.00 C ATOM 223 C GLN A 16 5.368 0.937 5.347 1.00 0.00 C ATOM 224 O GLN A 16 5.399 0.510 6.499 1.00 0.00 O ATOM 225 CB GLN A 16 6.511 3.186 5.009 1.00 0.00 C ATOM 226 CG GLN A 16 5.463 3.913 4.150 1.00 0.00 C ATOM 227 CD GLN A 16 5.386 5.404 4.484 1.00 0.00 C ATOM 228 OE1 GLN A 16 5.889 5.844 5.512 1.00 0.00 O ATOM 229 NE2 GLN A 16 4.766 6.209 3.626 1.00 0.00 N ATOM 0 H GLN A 16 7.062 2.249 2.846 1.00 0.00 H new ATOM 0 HA GLN A 16 7.425 1.259 5.336 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.290 3.369 6.061 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.491 3.620 4.809 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.709 3.790 3.095 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.486 3.455 4.305 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.353 5.827 2.775 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.704 7.209 3.819 1.00 0.00 H new ATOM 238 N ILE A 17 4.300 0.793 4.560 1.00 0.00 N ATOM 239 CA ILE A 17 3.105 0.078 5.004 1.00 0.00 C ATOM 240 C ILE A 17 3.189 -1.399 4.677 1.00 0.00 C ATOM 241 O ILE A 17 2.859 -2.275 5.476 1.00 0.00 O ATOM 242 CB ILE A 17 1.801 0.701 4.459 1.00 0.00 C ATOM 243 CG1 ILE A 17 1.888 1.112 2.987 1.00 0.00 C ATOM 244 CG2 ILE A 17 1.423 1.908 5.319 1.00 0.00 C ATOM 245 CD1 ILE A 17 0.580 1.575 2.358 1.00 0.00 C ATOM 0 H ILE A 17 4.240 1.163 3.611 1.00 0.00 H new ATOM 0 HA ILE A 17 3.069 0.180 6.089 1.00 0.00 H new ATOM 0 HB ILE A 17 1.031 -0.069 4.514 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.620 1.915 2.894 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.268 0.267 2.413 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.503 2.352 4.939 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.272 1.587 6.350 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.224 2.646 5.282 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.752 1.842 1.315 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.153 0.770 2.410 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.204 2.444 2.898 1.00 0.00 H new ATOM 257 N CYS A 18 3.417 -1.597 3.401 1.00 0.00 N ATOM 258 CA CYS A 18 3.153 -2.819 2.675 1.00 0.00 C ATOM 259 C CYS A 18 4.073 -2.944 1.461 1.00 0.00 C ATOM 260 O CYS A 18 4.523 -4.036 1.132 1.00 0.00 O ATOM 261 CB CYS A 18 1.649 -2.823 2.384 1.00 0.00 C ATOM 262 SG CYS A 18 0.989 -4.033 1.208 1.00 0.00 S ATOM 0 H CYS A 18 3.814 -0.869 2.807 1.00 0.00 H new ATOM 0 HA CYS A 18 3.386 -3.718 3.245 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.130 -2.967 3.332 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.381 -1.831 2.022 1.00 0.00 H new