USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 108 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 3 CYS SG : rot -58:sc= 0.882 USER MOD Set 1.2: A 5 LYS NZ :NH3+ -115:sc= 0.0588 (180deg=-0.787) USER MOD Set 1.3: A 6 CYS SG : rot 104:sc= 0.609 USER MOD Set 1.4: A 8 LYS NZ :NH3+ -136:sc= -2.19! (180deg=-2.61) USER MOD Set 1.5: A 11 HIS : no HD1:sc= -0.212 X(o=-0.53,f=-0.53) USER MOD Set 1.6: A 16 CYS SG : rot 148:sc= 0.313 USER MOD Set 2.1: A 12 GLN : amide:sc= -0.476 X(o=-0.48,f=-0.013) USER MOD Set 2.2: A 14 LYS NZ :NH3+ 137:sc=-0.000546 (180deg=-0.191) USER MOD Single : A 13 MET CE :methyl 153:sc= -0.167 (180deg=-0.706) USER MOD Single : A 17 THR OG1 : rot -57:sc= 0.896 USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 0.592 -5.900 -2.413 1.00 23.12 N ATOM 31 CA CYS A 3 -0.740 -6.200 -1.917 1.00 11.11 C ATOM 32 C CYS A 3 -0.709 -6.139 -0.389 1.00 0.25 C ATOM 33 O CYS A 3 0.241 -5.653 0.226 1.00 52.25 O ATOM 34 CB CYS A 3 -1.241 -7.554 -2.424 1.00 10.11 C ATOM 35 SG CYS A 3 -2.986 -7.568 -2.980 1.00 15.24 S ATOM 0 HA CYS A 3 -1.446 -5.461 -2.295 1.00 11.11 H new ATOM 0 HB2 CYS A 3 -0.608 -7.873 -3.252 1.00 10.11 H new ATOM 0 HB3 CYS A 3 -1.122 -8.291 -1.629 1.00 10.11 H new ATOM 0 HG CYS A 3 -3.755 -7.185 -2.005 1.00 15.24 H new ATOM 40 N TRP A 4 -1.777 -6.647 0.215 1.00 11.34 N ATOM 41 CA TRP A 4 -1.898 -6.663 1.669 1.00 42.31 C ATOM 42 C TRP A 4 -1.871 -8.091 2.202 1.00 42.13 C ATOM 43 O TRP A 4 -1.570 -8.322 3.373 1.00 44.10 O ATOM 44 CB TRP A 4 -3.190 -5.968 2.101 1.00 31.25 C ATOM 45 CG TRP A 4 -4.423 -6.589 1.517 1.00 64.11 C ATOM 46 CD1 TRP A 4 -4.901 -6.423 0.249 1.00 73.24 C ATOM 47 CD2 TRP A 4 -5.333 -7.473 2.179 1.00 34.31 C ATOM 48 NE1 TRP A 4 -6.055 -7.151 0.083 1.00 61.14 N ATOM 49 CE2 TRP A 4 -6.341 -7.805 1.252 1.00 43.21 C ATOM 50 CE3 TRP A 4 -5.395 -8.019 3.464 1.00 0.11 C ATOM 51 CZ2 TRP A 4 -7.395 -8.656 1.572 1.00 55.54 C ATOM 52 CZ3 TRP A 4 -6.443 -8.863 3.780 1.00 43.21 C ATOM 53 CH2 TRP A 4 -7.431 -9.175 2.837 1.00 61.20 C ATOM 0 H TRP A 4 -2.572 -7.053 -0.279 1.00 11.34 H new ATOM 0 HA TRP A 4 -1.047 -6.124 2.086 1.00 42.31 H new ATOM 0 HB2 TRP A 4 -3.260 -5.991 3.188 1.00 31.25 H new ATOM 0 HB3 TRP A 4 -3.146 -4.919 1.807 1.00 31.25 H new ATOM 0 HD1 TRP A 4 -4.440 -5.810 -0.512 1.00 73.24 H new ATOM 0 HE1 TRP A 4 -6.609 -7.197 -0.772 1.00 61.14 H new ATOM 0 HE3 TRP A 4 -4.637 -7.786 4.197 1.00 0.11 H new ATOM 0 HZ2 TRP A 4 -8.158 -8.898 0.847 1.00 55.54 H new ATOM 0 HZ3 TRP A 4 -6.501 -9.289 4.771 1.00 43.21 H new ATOM 0 HH2 TRP A 4 -8.237 -9.838 3.114 1.00 61.20 H new ATOM 64 N LYS A 5 -2.187 -9.047 1.335 1.00 30.22 N ATOM 65 CA LYS A 5 -2.198 -10.454 1.718 1.00 64.22 C ATOM 66 C LYS A 5 -1.284 -11.272 0.810 1.00 13.20 C ATOM 67 O LYS A 5 -0.695 -12.265 1.237 1.00 3.23 O ATOM 68 CB LYS A 5 -3.623 -11.009 1.659 1.00 65.31 C ATOM 69 CG LYS A 5 -4.099 -11.314 0.249 1.00 23.22 C ATOM 70 CD LYS A 5 -4.371 -10.042 -0.535 1.00 43.51 C ATOM 71 CE LYS A 5 -5.731 -10.085 -1.214 1.00 61.32 C ATOM 72 NZ LYS A 5 -5.938 -11.358 -1.959 1.00 52.13 N1+ ATOM 0 H LYS A 5 -2.439 -8.873 0.362 1.00 30.22 H new ATOM 0 HA LYS A 5 -1.828 -10.530 2.740 1.00 64.22 H new ATOM 0 HB2 LYS A 5 -3.674 -11.920 2.256 1.00 65.31 H new ATOM 0 HB3 LYS A 5 -4.303 -10.290 2.116 1.00 65.31 H new ATOM 0 HG2 LYS A 5 -3.346 -11.908 -0.269 1.00 23.22 H new ATOM 0 HG3 LYS A 5 -5.006 -11.917 0.293 1.00 23.22 H new ATOM 0 HD2 LYS A 5 -4.325 -9.184 0.135 1.00 43.51 H new ATOM 0 HD3 LYS A 5 -3.593 -9.903 -1.285 1.00 43.51 H new ATOM 0 HE2 LYS A 5 -6.515 -9.971 -0.465 1.00 61.32 H new ATOM 0 HE3 LYS A 5 -5.821 -9.243 -1.901 1.00 61.32 H new ATOM 0 HZ1 LYS A 5 -6.011 -11.157 -2.977 1.00 52.13 H new ATOM 0 HZ2 LYS A 5 -5.134 -11.995 -1.788 1.00 52.13 H new ATOM 0 HZ3 LYS A 5 -6.815 -11.813 -1.633 1.00 52.13 H new ATOM 86 N CYS A 6 -1.170 -10.848 -0.444 1.00 55.51 N ATOM 87 CA CYS A 6 -0.328 -11.539 -1.412 1.00 72.24 C ATOM 88 C CYS A 6 1.136 -11.502 -0.984 1.00 30.40 C ATOM 89 O CYS A 6 1.733 -12.536 -0.685 1.00 74.15 O ATOM 90 CB CYS A 6 -0.482 -10.907 -2.797 1.00 41.20 C ATOM 91 SG CYS A 6 -2.180 -10.960 -3.454 1.00 51.42 S ATOM 0 H CYS A 6 -1.651 -10.028 -0.814 1.00 55.51 H new ATOM 0 HA CYS A 6 -0.649 -12.580 -1.457 1.00 72.24 H new ATOM 0 HB2 CYS A 6 -0.155 -9.868 -2.749 1.00 41.20 H new ATOM 0 HB3 CYS A 6 0.182 -11.419 -3.494 1.00 41.20 H new ATOM 0 HG CYS A 6 -2.726 -9.785 -3.342 1.00 51.42 H new ATOM 96 N GLY A 7 1.709 -10.303 -0.956 1.00 51.12 N ATOM 97 CA GLY A 7 3.098 -10.153 -0.563 1.00 71.13 C ATOM 98 C GLY A 7 4.040 -10.160 -1.751 1.00 3.05 C ATOM 99 O GLY A 7 5.079 -9.499 -1.732 1.00 61.35 O ATOM 0 H GLY A 7 1.236 -9.432 -1.199 1.00 51.12 H new ATOM 0 HA2 GLY A 7 3.218 -9.219 -0.013 1.00 71.13 H new ATOM 0 HA3 GLY A 7 3.369 -10.961 0.117 1.00 71.13 H new ATOM 103 N LYS A 8 3.679 -10.910 -2.786 1.00 63.20 N ATOM 104 CA LYS A 8 4.500 -11.002 -3.988 1.00 14.20 C ATOM 105 C LYS A 8 4.861 -9.614 -4.507 1.00 50.22 C ATOM 106 O LYS A 8 5.927 -9.418 -5.090 1.00 1.25 O ATOM 107 CB LYS A 8 3.763 -11.788 -5.074 1.00 71.54 C ATOM 108 CG LYS A 8 2.300 -11.406 -5.216 1.00 52.21 C ATOM 109 CD LYS A 8 1.825 -11.541 -6.653 1.00 73.10 C ATOM 110 CE LYS A 8 2.173 -10.309 -7.474 1.00 5.13 C ATOM 111 NZ LYS A 8 1.529 -9.081 -6.931 1.00 44.43 N1+ ATOM 0 H LYS A 8 2.823 -11.464 -2.817 1.00 63.20 H new ATOM 0 HA LYS A 8 5.421 -11.525 -3.730 1.00 14.20 H new ATOM 0 HB2 LYS A 8 4.265 -11.630 -6.029 1.00 71.54 H new ATOM 0 HB3 LYS A 8 3.832 -12.852 -4.850 1.00 71.54 H new ATOM 0 HG2 LYS A 8 1.693 -12.041 -4.570 1.00 52.21 H new ATOM 0 HG3 LYS A 8 2.157 -10.379 -4.880 1.00 52.21 H new ATOM 0 HD2 LYS A 8 2.280 -12.422 -7.106 1.00 73.10 H new ATOM 0 HD3 LYS A 8 0.746 -11.696 -6.668 1.00 73.10 H new ATOM 0 HE2 LYS A 8 3.255 -10.176 -7.488 1.00 5.13 H new ATOM 0 HE3 LYS A 8 1.857 -10.459 -8.506 1.00 5.13 H new ATOM 0 HZ1 LYS A 8 1.132 -8.523 -7.713 1.00 44.43 H new ATOM 0 HZ2 LYS A 8 0.768 -9.349 -6.275 1.00 44.43 H new ATOM 0 HZ3 LYS A 8 2.237 -8.512 -6.425 1.00 44.43 H new ATOM 125 N GLU A 9 3.967 -8.654 -4.291 1.00 34.44 N ATOM 126 CA GLU A 9 4.193 -7.285 -4.737 1.00 3.22 C ATOM 127 C GLU A 9 4.277 -7.215 -6.259 1.00 25.41 C ATOM 128 O GLU A 9 5.265 -7.640 -6.857 1.00 4.31 O ATOM 129 CB GLU A 9 5.478 -6.729 -4.118 1.00 73.32 C ATOM 130 CG GLU A 9 5.444 -5.227 -3.892 1.00 64.15 C ATOM 131 CD GLU A 9 6.813 -4.587 -4.021 1.00 61.23 C ATOM 132 OE1 GLU A 9 7.396 -4.651 -5.124 1.00 55.14 O ATOM 133 OE2 GLU A 9 7.302 -4.023 -3.020 1.00 72.51 O ATOM 0 H GLU A 9 3.080 -8.800 -3.810 1.00 34.44 H new ATOM 0 HA GLU A 9 3.348 -6.679 -4.409 1.00 3.22 H new ATOM 0 HB2 GLU A 9 5.658 -7.227 -3.165 1.00 73.32 H new ATOM 0 HB3 GLU A 9 6.319 -6.971 -4.768 1.00 73.32 H new ATOM 0 HG2 GLU A 9 4.764 -4.770 -4.611 1.00 64.15 H new ATOM 0 HG3 GLU A 9 5.043 -5.022 -2.900 1.00 64.15 H new ATOM 140 N GLY A 10 3.232 -6.677 -6.880 1.00 21.21 N ATOM 141 CA GLY A 10 3.207 -6.562 -8.326 1.00 72.33 C ATOM 142 C GLY A 10 1.999 -5.795 -8.826 1.00 34.40 C ATOM 143 O GLY A 10 2.096 -5.020 -9.777 1.00 44.44 O ATOM 0 H GLY A 10 2.402 -6.319 -6.407 1.00 21.21 H new ATOM 0 HA2 GLY A 10 4.115 -6.063 -8.663 1.00 72.33 H new ATOM 0 HA3 GLY A 10 3.208 -7.559 -8.767 1.00 72.33 H new ATOM 147 N HIS A 11 0.855 -6.013 -8.185 1.00 13.13 N ATOM 148 CA HIS A 11 -0.379 -5.337 -8.571 1.00 3.34 C ATOM 149 C HIS A 11 -0.967 -4.566 -7.393 1.00 35.45 C ATOM 150 O HIS A 11 -0.358 -4.485 -6.326 1.00 73.14 O ATOM 151 CB HIS A 11 -1.398 -6.349 -9.094 1.00 31.13 C ATOM 152 CG HIS A 11 -1.689 -7.458 -8.130 1.00 73.22 C ATOM 153 ND1 HIS A 11 -1.192 -8.735 -8.280 1.00 62.52 N ATOM 154 CD2 HIS A 11 -2.431 -7.475 -6.998 1.00 24.42 C ATOM 155 CE1 HIS A 11 -1.616 -9.491 -7.283 1.00 2.22 C ATOM 156 NE2 HIS A 11 -2.369 -8.750 -6.490 1.00 51.11 N ATOM 0 H HIS A 11 0.757 -6.652 -7.396 1.00 13.13 H new ATOM 0 HA HIS A 11 -0.143 -4.628 -9.365 1.00 3.34 H new ATOM 0 HB2 HIS A 11 -2.327 -5.829 -9.328 1.00 31.13 H new ATOM 0 HB3 HIS A 11 -1.028 -6.776 -10.026 1.00 31.13 H new ATOM 0 HD2 HIS A 11 -2.971 -6.642 -6.573 1.00 24.42 H new ATOM 0 HE1 HIS A 11 -1.386 -10.537 -7.141 1.00 2.22 H new ATOM 0 HE2 HIS A 11 -2.830 -9.072 -5.639 1.00 51.11 H new ATOM 164 N GLN A 12 -2.154 -4.003 -7.594 1.00 13.11 N ATOM 165 CA GLN A 12 -2.824 -3.238 -6.548 1.00 65.23 C ATOM 166 C GLN A 12 -3.897 -4.077 -5.863 1.00 31.02 C ATOM 167 O GLN A 12 -4.539 -4.916 -6.493 1.00 73.25 O ATOM 168 CB GLN A 12 -3.447 -1.970 -7.134 1.00 71.22 C ATOM 169 CG GLN A 12 -4.403 -1.268 -6.184 1.00 54.42 C ATOM 170 CD GLN A 12 -4.473 0.227 -6.426 1.00 53.34 C ATOM 171 OE1 GLN A 12 -3.548 0.966 -6.089 1.00 42.45 O ATOM 172 NE2 GLN A 12 -5.574 0.681 -7.014 1.00 13.32 N ATOM 0 H GLN A 12 -2.672 -4.062 -8.471 1.00 13.11 H new ATOM 0 HA GLN A 12 -2.079 -2.957 -5.804 1.00 65.23 H new ATOM 0 HB2 GLN A 12 -2.651 -1.279 -7.412 1.00 71.22 H new ATOM 0 HB3 GLN A 12 -3.980 -2.227 -8.049 1.00 71.22 H new ATOM 0 HG2 GLN A 12 -5.399 -1.697 -6.294 1.00 54.42 H new ATOM 0 HG3 GLN A 12 -4.089 -1.452 -5.157 1.00 54.42 H new ATOM 0 HE21 GLN A 12 -6.316 0.033 -7.277 1.00 13.32 H new ATOM 0 HE22 GLN A 12 -5.677 1.678 -7.203 1.00 13.32 H new ATOM 181 N MET A 13 -4.086 -3.844 -4.568 1.00 23.40 N ATOM 182 CA MET A 13 -5.083 -4.579 -3.797 1.00 45.43 C ATOM 183 C MET A 13 -6.472 -4.410 -4.405 1.00 25.41 C ATOM 184 O MET A 13 -7.235 -5.370 -4.509 1.00 74.31 O ATOM 185 CB MET A 13 -5.088 -4.101 -2.344 1.00 23.32 C ATOM 186 CG MET A 13 -5.330 -2.608 -2.195 1.00 45.15 C ATOM 187 SD MET A 13 -4.464 -1.901 -0.780 1.00 73.41 S ATOM 188 CE MET A 13 -2.760 -2.090 -1.297 1.00 23.24 C ATOM 0 H MET A 13 -3.563 -3.153 -4.031 1.00 23.40 H new ATOM 0 HA MET A 13 -4.820 -5.637 -3.823 1.00 45.43 H new ATOM 0 HB2 MET A 13 -5.859 -4.642 -1.795 1.00 23.32 H new ATOM 0 HB3 MET A 13 -4.133 -4.353 -1.884 1.00 23.32 H new ATOM 0 HG2 MET A 13 -5.008 -2.099 -3.104 1.00 45.15 H new ATOM 0 HG3 MET A 13 -6.400 -2.426 -2.089 1.00 45.15 H new ATOM 0 HE1 MET A 13 -2.148 -1.324 -0.821 1.00 23.24 H new ATOM 0 HE2 MET A 13 -2.399 -3.076 -1.005 1.00 23.24 H new ATOM 0 HE3 MET A 13 -2.695 -1.985 -2.380 1.00 23.24 H new ATOM 198 N LYS A 14 -6.793 -3.185 -4.805 1.00 11.34 N ATOM 199 CA LYS A 14 -8.090 -2.890 -5.403 1.00 23.01 C ATOM 200 C LYS A 14 -8.316 -3.733 -6.654 1.00 44.52 C ATOM 201 O LYS A 14 -9.435 -4.164 -6.929 1.00 72.35 O ATOM 202 CB LYS A 14 -8.187 -1.403 -5.752 1.00 34.23 C ATOM 203 CG LYS A 14 -9.615 -0.907 -5.907 1.00 64.44 C ATOM 204 CD LYS A 14 -10.115 -1.087 -7.331 1.00 33.23 C ATOM 205 CE LYS A 14 -9.932 0.181 -8.150 1.00 60.24 C ATOM 206 NZ LYS A 14 -8.605 0.218 -8.826 1.00 32.34 N1+ ATOM 0 H LYS A 14 -6.172 -2.379 -4.726 1.00 11.34 H new ATOM 0 HA LYS A 14 -8.863 -3.137 -4.675 1.00 23.01 H new ATOM 0 HB2 LYS A 14 -7.692 -0.823 -4.973 1.00 34.23 H new ATOM 0 HB3 LYS A 14 -7.645 -1.220 -6.680 1.00 34.23 H new ATOM 0 HG2 LYS A 14 -10.266 -1.448 -5.220 1.00 64.44 H new ATOM 0 HG3 LYS A 14 -9.667 0.146 -5.632 1.00 64.44 H new ATOM 0 HD2 LYS A 14 -9.578 -1.908 -7.805 1.00 33.23 H new ATOM 0 HD3 LYS A 14 -11.170 -1.362 -7.315 1.00 33.23 H new ATOM 0 HE2 LYS A 14 -10.722 0.248 -8.898 1.00 60.24 H new ATOM 0 HE3 LYS A 14 -10.033 1.051 -7.501 1.00 60.24 H new ATOM 0 HZ1 LYS A 14 -8.722 0.557 -9.802 1.00 32.34 H new ATOM 0 HZ2 LYS A 14 -7.970 0.860 -8.310 1.00 32.34 H new ATOM 0 HZ3 LYS A 14 -8.195 -0.738 -8.839 1.00 32.34 H new ATOM 220 N ASP A 15 -7.246 -3.964 -7.407 1.00 41.52 N ATOM 221 CA ASP A 15 -7.327 -4.757 -8.628 1.00 53.12 C ATOM 222 C ASP A 15 -6.858 -6.187 -8.379 1.00 75.11 C ATOM 223 O ASP A 15 -6.670 -6.962 -9.317 1.00 74.41 O ATOM 224 CB ASP A 15 -6.487 -4.117 -9.735 1.00 11.05 C ATOM 225 CG ASP A 15 -6.962 -4.507 -11.121 1.00 3.34 C ATOM 226 OD1 ASP A 15 -8.177 -4.740 -11.288 1.00 1.35 O ATOM 227 OD2 ASP A 15 -6.118 -4.580 -12.038 1.00 44.44 O ATOM 0 H ASP A 15 -6.312 -3.613 -7.193 1.00 41.52 H new ATOM 0 HA ASP A 15 -8.370 -4.785 -8.945 1.00 53.12 H new ATOM 0 HB2 ASP A 15 -6.523 -3.032 -9.634 1.00 11.05 H new ATOM 0 HB3 ASP A 15 -5.445 -4.414 -9.614 1.00 11.05 H new ATOM 232 N CYS A 16 -6.671 -6.530 -7.109 1.00 45.02 N ATOM 233 CA CYS A 16 -6.222 -7.866 -6.736 1.00 11.14 C ATOM 234 C CYS A 16 -7.291 -8.907 -7.055 1.00 64.52 C ATOM 235 O CYS A 16 -8.487 -8.651 -6.912 1.00 23.43 O ATOM 236 CB CYS A 16 -5.878 -7.913 -5.246 1.00 21.04 C ATOM 237 SG CYS A 16 -5.373 -9.559 -4.651 1.00 24.11 S ATOM 0 H CYS A 16 -6.824 -5.901 -6.321 1.00 45.02 H new ATOM 0 HA CYS A 16 -5.329 -8.098 -7.316 1.00 11.14 H new ATOM 0 HB2 CYS A 16 -5.074 -7.204 -5.047 1.00 21.04 H new ATOM 0 HB3 CYS A 16 -6.744 -7.581 -4.673 1.00 21.04 H new ATOM 0 HG CYS A 16 -4.498 -9.427 -3.699 1.00 24.11 H new ATOM 242 N THR A 17 -6.851 -10.085 -7.490 1.00 3.55 N ATOM 243 CA THR A 17 -7.768 -11.165 -7.830 1.00 43.34 C ATOM 244 C THR A 17 -8.195 -11.936 -6.587 1.00 72.10 C ATOM 245 O THR A 17 -8.014 -13.150 -6.507 1.00 31.52 O ATOM 246 CB THR A 17 -7.133 -12.144 -8.835 1.00 61.44 C ATOM 247 OG1 THR A 17 -8.021 -13.241 -9.079 1.00 12.24 O ATOM 248 CG2 THR A 17 -5.803 -12.668 -8.314 1.00 73.42 C ATOM 0 H THR A 17 -5.865 -10.314 -7.615 1.00 3.55 H new ATOM 0 HA THR A 17 -8.644 -10.704 -8.286 1.00 43.34 H new ATOM 0 HB THR A 17 -6.954 -11.608 -9.767 1.00 61.44 H new ATOM 0 HG1 THR A 17 -8.236 -13.683 -8.231 1.00 12.24 H new ATOM 0 HG21 THR A 17 -5.374 -13.357 -9.041 1.00 73.42 H new ATOM 0 HG22 THR A 17 -5.119 -11.834 -8.158 1.00 73.42 H new ATOM 0 HG23 THR A 17 -5.962 -13.189 -7.370 1.00 73.42 H new