USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 64 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 1 GLY N :NH3+ 170:sc= -0.305 (180deg=-0.961) USER MOD Set 1.2: B 18 SER OG : rot -24:sc= 0.863 USER MOD Single : A 5 HIS : no HE2:sc= -0.738! C(o=-0.74!,f=-7.5!) USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N SER B 18 1.331 -0.234 -1.965 1.00 0.00 N ATOM 100 CA SER B 18 1.795 -1.603 -2.104 1.00 0.00 C ATOM 101 C SER B 18 0.849 -2.554 -1.396 1.00 0.00 C ATOM 102 O SER B 18 -0.042 -2.128 -0.655 1.00 0.00 O ATOM 103 CB SER B 18 3.216 -1.769 -1.574 1.00 0.00 C ATOM 104 OG SER B 18 3.432 -0.990 -0.409 1.00 0.00 O ATOM 0 HA SER B 18 1.809 -1.845 -3.167 1.00 0.00 H new ATOM 0 HB2 SER B 18 3.401 -2.819 -1.350 1.00 0.00 H new ATOM 0 HB3 SER B 18 3.929 -1.477 -2.345 1.00 0.00 H new ATOM 0 HG SER B 18 2.799 -0.242 -0.394 1.00 0.00 H new ATOM 110 N PHE B 19 1.042 -3.838 -1.637 1.00 0.00 N ATOM 111 CA PHE B 19 0.203 -4.867 -1.041 1.00 0.00 C ATOM 112 C PHE B 19 1.044 -6.053 -0.589 1.00 0.00 C ATOM 113 O PHE B 19 2.249 -6.115 -0.848 1.00 0.00 O ATOM 114 CB PHE B 19 -0.850 -5.365 -2.047 1.00 0.00 C ATOM 115 CG PHE B 19 -1.709 -4.288 -2.657 1.00 0.00 C ATOM 116 CD1 PHE B 19 -1.244 -3.524 -3.717 1.00 0.00 C ATOM 117 CD2 PHE B 19 -2.989 -4.056 -2.182 1.00 0.00 C ATOM 118 CE1 PHE B 19 -2.037 -2.545 -4.284 1.00 0.00 C ATOM 119 CE2 PHE B 19 -3.787 -3.080 -2.747 1.00 0.00 C ATOM 120 CZ PHE B 19 -3.310 -2.323 -3.798 1.00 0.00 C ATOM 0 H PHE B 19 1.778 -4.197 -2.246 1.00 0.00 H new ATOM 0 HA PHE B 19 -0.297 -4.423 -0.180 1.00 0.00 H new ATOM 0 HB2 PHE B 19 -0.340 -5.899 -2.849 1.00 0.00 H new ATOM 0 HB3 PHE B 19 -1.497 -6.084 -1.546 1.00 0.00 H new ATOM 0 HD1 PHE B 19 -0.250 -3.696 -4.104 1.00 0.00 H new ATOM 0 HD2 PHE B 19 -3.368 -4.645 -1.360 1.00 0.00 H new ATOM 0 HE1 PHE B 19 -1.662 -1.954 -5.106 1.00 0.00 H new ATOM 0 HE2 PHE B 19 -4.783 -2.909 -2.367 1.00 0.00 H new ATOM 0 HZ PHE B 19 -3.932 -1.558 -4.240 1.00 0.00 H new ATOM 130 N TYR B 20 0.388 -6.989 0.074 1.00 0.00 N ATOM 131 CA TYR B 20 1.026 -8.204 0.559 1.00 0.00 C ATOM 132 C TYR B 20 -0.002 -9.314 0.660 1.00 0.00 C ATOM 133 O TYR B 20 -1.207 -9.052 0.658 1.00 0.00 O ATOM 134 CB TYR B 20 1.709 -8.000 1.917 1.00 0.00 C ATOM 135 CG TYR B 20 0.777 -7.610 3.050 1.00 0.00 C ATOM 136 CD1 TYR B 20 0.033 -8.567 3.733 1.00 0.00 C ATOM 137 CD2 TYR B 20 0.660 -6.289 3.448 1.00 0.00 C ATOM 138 CE1 TYR B 20 -0.803 -8.211 4.774 1.00 0.00 C ATOM 139 CE2 TYR B 20 -0.171 -5.925 4.489 1.00 0.00 C ATOM 140 CZ TYR B 20 -0.900 -6.888 5.148 1.00 0.00 C ATOM 141 OH TYR B 20 -1.730 -6.528 6.184 1.00 0.00 O ATOM 0 H TYR B 20 -0.606 -6.929 0.293 1.00 0.00 H new ATOM 0 HA TYR B 20 1.802 -8.477 -0.157 1.00 0.00 H new ATOM 0 HB2 TYR B 20 2.224 -8.921 2.190 1.00 0.00 H new ATOM 0 HB3 TYR B 20 2.471 -7.228 1.811 1.00 0.00 H new ATOM 0 HD1 TYR B 20 0.110 -9.605 3.445 1.00 0.00 H new ATOM 0 HD2 TYR B 20 1.230 -5.529 2.934 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -1.377 -8.965 5.292 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -0.248 -4.889 4.785 1.00 0.00 H new ATOM 0 HH TYR B 20 -1.681 -5.559 6.320 1.00 0.00 H new ATOM 151 N GLY B 21 0.485 -10.538 0.741 1.00 0.00 N ATOM 152 CA GLY B 21 -0.393 -11.690 0.838 1.00 0.00 C ATOM 153 C GLY B 21 -1.335 -11.794 -0.344 1.00 0.00 C ATOM 154 O GLY B 21 -2.539 -12.026 -0.135 1.00 0.00 O ATOM 155 OXT GLY B 21 -0.878 -11.618 -1.492 1.00 0.00 O ATOM 0 H GLY B 21 1.480 -10.760 0.742 1.00 0.00 H new ATOM 0 HA2 GLY B 21 0.207 -12.598 0.903 1.00 0.00 H new ATOM 0 HA3 GLY B 21 -0.974 -11.626 1.758 1.00 0.00 H new ATOM 160 N GLY A 1 4.178 -3.515 0.928 1.00 0.00 N ATOM 161 CA GLY A 1 5.499 -4.080 0.760 1.00 0.00 C ATOM 162 C GLY A 1 5.826 -4.342 -0.695 1.00 0.00 C ATOM 163 O GLY A 1 6.933 -4.057 -1.148 1.00 0.00 O ATOM 0 H1 GLY A 1 3.929 -3.509 1.938 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.168 -2.541 0.563 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.486 -4.088 0.404 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.240 -3.400 1.181 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.568 -5.013 1.320 1.00 0.00 H new ATOM 167 N GLY A 2 4.865 -4.887 -1.428 1.00 0.00 N ATOM 168 CA GLY A 2 5.080 -5.182 -2.830 1.00 0.00 C ATOM 169 C GLY A 2 3.823 -5.674 -3.497 1.00 0.00 C ATOM 170 O GLY A 2 2.766 -5.054 -3.388 1.00 0.00 O ATOM 0 H GLY A 2 3.939 -5.130 -1.076 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.435 -4.286 -3.340 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.862 -5.935 -2.927 1.00 0.00 H new ATOM 174 N ALA A 3 3.938 -6.795 -4.173 1.00 0.00 N ATOM 175 CA ALA A 3 2.804 -7.401 -4.847 1.00 0.00 C ATOM 176 C ALA A 3 2.058 -8.311 -3.879 1.00 0.00 C ATOM 177 O ALA A 3 2.677 -9.093 -3.159 1.00 0.00 O ATOM 178 CB ALA A 3 3.263 -8.181 -6.070 1.00 0.00 C ATOM 0 H ALA A 3 4.812 -7.312 -4.273 1.00 0.00 H new ATOM 0 HA ALA A 3 2.129 -6.614 -5.183 1.00 0.00 H new ATOM 0 HB1 ALA A 3 2.399 -8.628 -6.562 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.767 -7.507 -6.763 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.952 -8.967 -5.762 1.00 0.00 H new ATOM 184 N GLY A 4 0.738 -8.202 -3.854 1.00 0.00 N ATOM 185 CA GLY A 4 -0.050 -9.024 -2.960 1.00 0.00 C ATOM 186 C GLY A 4 -1.533 -8.763 -3.103 1.00 0.00 C ATOM 187 O GLY A 4 -2.028 -8.570 -4.214 1.00 0.00 O ATOM 0 H GLY A 4 0.199 -7.560 -4.436 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.153 -10.076 -3.162 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.253 -8.833 -1.931 1.00 0.00 H new ATOM 191 N HIS A 5 -2.248 -8.759 -1.985 1.00 0.00 N ATOM 192 CA HIS A 5 -3.687 -8.523 -2.002 1.00 0.00 C ATOM 193 C HIS A 5 -4.088 -7.498 -0.948 1.00 0.00 C ATOM 194 O HIS A 5 -4.876 -6.595 -1.221 1.00 0.00 O ATOM 195 CB HIS A 5 -4.464 -9.826 -1.772 1.00 0.00 C ATOM 196 CG HIS A 5 -4.242 -10.870 -2.826 1.00 0.00 C ATOM 197 ND1 HIS A 5 -3.102 -11.639 -2.902 1.00 0.00 N ATOM 198 CD2 HIS A 5 -5.019 -11.257 -3.865 1.00 0.00 C ATOM 199 CE1 HIS A 5 -3.181 -12.448 -3.936 1.00 0.00 C ATOM 200 NE2 HIS A 5 -4.336 -12.239 -4.541 1.00 0.00 N ATOM 0 H HIS A 5 -1.856 -8.916 -1.056 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.938 -8.132 -2.988 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.181 -10.238 -0.803 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -5.528 -9.597 -1.722 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -2.316 -11.589 -2.254 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.994 -10.866 -4.116 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.429 -13.162 -4.239 1.00 0.00 H new ATOM 209 N VAL A 6 -3.549 -7.641 0.255 1.00 0.00 N ATOM 210 CA VAL A 6 -3.861 -6.723 1.342 1.00 0.00 C ATOM 211 C VAL A 6 -2.936 -5.510 1.291 1.00 0.00 C ATOM 212 O VAL A 6 -1.718 -5.659 1.244 1.00 0.00 O ATOM 213 CB VAL A 6 -3.730 -7.412 2.718 1.00 0.00 C ATOM 214 CG1 VAL A 6 -4.239 -6.506 3.830 1.00 0.00 C ATOM 215 CG2 VAL A 6 -4.474 -8.741 2.726 1.00 0.00 C ATOM 0 H VAL A 6 -2.894 -8.383 0.503 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.895 -6.401 1.215 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.673 -7.609 2.899 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.136 -7.014 4.789 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.657 -5.584 3.843 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.289 -6.270 3.655 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.370 -9.211 3.704 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.530 -8.568 2.517 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.056 -9.397 1.962 1.00 0.00 H new ATOM 225 N PRO A 7 -3.502 -4.293 1.284 1.00 0.00 N ATOM 226 CA PRO A 7 -2.720 -3.053 1.225 1.00 0.00 C ATOM 227 C PRO A 7 -1.856 -2.840 2.466 1.00 0.00 C ATOM 228 O PRO A 7 -2.310 -3.029 3.595 1.00 0.00 O ATOM 229 CB PRO A 7 -3.783 -1.949 1.126 1.00 0.00 C ATOM 230 CG PRO A 7 -5.045 -2.645 0.742 1.00 0.00 C ATOM 231 CD PRO A 7 -4.947 -4.027 1.319 1.00 0.00 C ATOM 0 HA PRO A 7 -2.021 -3.067 0.389 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.896 -1.427 2.076 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.505 -1.202 0.383 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.915 -2.119 1.134 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.156 -2.682 -0.342 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.342 -4.070 2.334 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.506 -4.753 0.728 1.00 0.00 H new