USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0.196 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.968 -1.149 2.741 1.00 25.20 N ATOM 2 CA CYS A 1 -0.007 -0.084 2.478 1.00 33.11 C ATOM 3 C CYS A 1 1.312 -0.354 3.197 1.00 51.32 C ATOM 4 O CYS A 1 1.329 -0.724 4.371 1.00 60.22 O ATOM 5 CB CYS A 1 -0.576 1.265 2.920 1.00 1.42 C ATOM 6 SG CYS A 1 0.397 2.701 2.364 1.00 15.43 S ATOM 0 H3 CYS A 1 -1.858 -0.945 2.242 1.00 25.20 H new ATOM 0 HA CYS A 1 0.183 -0.055 1.405 1.00 33.11 H new ATOM 0 HB2 CYS A 1 -1.593 1.360 2.540 1.00 1.42 H new ATOM 0 HB3 CYS A 1 -0.639 1.282 4.008 1.00 1.42 H new ATOM 10 N THR A 2 2.417 -0.162 2.482 1.00 24.23 N ATOM 11 CA THR A 2 3.741 -0.384 3.050 1.00 25.14 C ATOM 12 C THR A 2 4.708 0.720 2.638 1.00 60.23 C ATOM 13 O THR A 2 4.404 1.531 1.764 1.00 13.33 O ATOM 14 CB THR A 2 4.318 -1.745 2.616 1.00 61.20 C ATOM 15 OG1 THR A 2 4.672 -1.707 1.230 1.00 15.05 O ATOM 16 CG2 THR A 2 3.313 -2.861 2.858 1.00 50.25 C ATOM 0 H THR A 2 2.421 0.146 1.510 1.00 24.23 H new ATOM 0 HA THR A 2 3.625 -0.376 4.134 1.00 25.14 H new ATOM 0 HB THR A 2 5.208 -1.944 3.212 1.00 61.20 H new ATOM 0 HG1 THR A 2 5.040 -2.575 0.962 1.00 15.05 H new ATOM 0 HG21 THR A 2 3.743 -3.812 2.544 1.00 50.25 H new ATOM 0 HG22 THR A 2 3.068 -2.906 3.919 1.00 50.25 H new ATOM 0 HG23 THR A 2 2.407 -2.665 2.285 1.00 50.25 H new ATOM 24 N ALA A 3 5.877 0.745 3.272 1.00 42.41 N ATOM 25 CA ALA A 3 6.889 1.749 2.968 1.00 21.41 C ATOM 26 C ALA A 3 7.824 1.268 1.864 1.00 1.11 C ATOM 27 O ALA A 3 9.046 1.359 1.988 1.00 13.04 O ATOM 28 CB ALA A 3 7.681 2.093 4.221 1.00 73.23 C ATOM 0 H ALA A 3 6.146 0.082 3.999 1.00 42.41 H new ATOM 0 HA ALA A 3 6.382 2.646 2.613 1.00 21.41 H new ATOM 0 HB1 ALA A 3 8.434 2.844 3.981 1.00 73.23 H new ATOM 0 HB2 ALA A 3 7.006 2.486 4.982 1.00 73.23 H new ATOM 0 HB3 ALA A 3 8.171 1.196 4.599 1.00 73.23 H new ATOM 34 N SER A 4 7.243 0.754 0.785 1.00 43.13 N ATOM 35 CA SER A 4 8.025 0.254 -0.340 1.00 61.32 C ATOM 36 C SER A 4 8.760 1.393 -1.039 1.00 25.23 C ATOM 37 O SER A 4 8.760 2.530 -0.565 1.00 1.32 O ATOM 38 CB SER A 4 7.119 -0.471 -1.337 1.00 42.25 C ATOM 39 OG SER A 4 7.881 -1.202 -2.281 1.00 23.51 O ATOM 0 H SER A 4 6.233 0.673 0.666 1.00 43.13 H new ATOM 0 HA SER A 4 8.763 -0.449 0.047 1.00 61.32 H new ATOM 0 HB2 SER A 4 6.452 -1.147 -0.802 1.00 42.25 H new ATOM 0 HB3 SER A 4 6.490 0.253 -1.855 1.00 42.25 H new ATOM 0 HG SER A 4 7.279 -1.657 -2.906 1.00 23.51 H new ATOM 44 N ILE A 5 9.386 1.079 -2.169 1.00 42.43 N ATOM 45 CA ILE A 5 10.124 2.077 -2.934 1.00 63.33 C ATOM 46 C ILE A 5 10.120 1.742 -4.422 1.00 35.22 C ATOM 47 O ILE A 5 10.929 0.951 -4.908 1.00 22.12 O ATOM 48 CB ILE A 5 11.581 2.193 -2.449 1.00 62.01 C ATOM 49 CG1 ILE A 5 11.620 2.577 -0.970 1.00 5.12 C ATOM 50 CG2 ILE A 5 12.339 3.212 -3.287 1.00 52.21 C ATOM 51 CD1 ILE A 5 13.022 2.737 -0.423 1.00 14.32 C ATOM 0 H ILE A 5 9.397 0.143 -2.574 1.00 42.43 H new ATOM 0 HA ILE A 5 9.621 3.031 -2.777 1.00 63.33 H new ATOM 0 HB ILE A 5 12.065 1.224 -2.566 1.00 62.01 H new ATOM 0 HG12 ILE A 5 11.076 3.511 -0.831 1.00 5.12 H new ATOM 0 HG13 ILE A 5 11.098 1.815 -0.391 1.00 5.12 H new ATOM 0 HG21 ILE A 5 13.367 3.283 -2.932 1.00 52.21 H new ATOM 0 HG22 ILE A 5 12.336 2.899 -4.331 1.00 52.21 H new ATOM 0 HG23 ILE A 5 11.857 4.186 -3.199 1.00 52.21 H new ATOM 0 HD11 ILE A 5 12.972 3.010 0.631 1.00 14.32 H new ATOM 0 HD12 ILE A 5 13.564 1.797 -0.530 1.00 14.32 H new ATOM 0 HD13 ILE A 5 13.541 3.520 -0.976 1.00 14.32 H new ATOM 62 N PRO A 6 9.189 2.358 -5.164 1.00 34.43 N ATOM 63 CA PRO A 6 8.219 3.299 -4.597 1.00 50.33 C ATOM 64 C PRO A 6 7.192 2.609 -3.706 1.00 64.34 C ATOM 65 O PRO A 6 6.992 1.397 -3.774 1.00 3.44 O ATOM 66 CB PRO A 6 7.541 3.897 -5.832 1.00 55.11 C ATOM 67 CG PRO A 6 7.694 2.857 -6.889 1.00 21.35 C ATOM 68 CD PRO A 6 9.009 2.181 -6.615 1.00 23.20 C ATOM 0 HA PRO A 6 8.697 4.039 -3.956 1.00 50.33 H new ATOM 0 HB2 PRO A 6 6.490 4.115 -5.640 1.00 55.11 H new ATOM 0 HB3 PRO A 6 8.012 4.834 -6.128 1.00 55.11 H new ATOM 0 HG2 PRO A 6 6.872 2.141 -6.855 1.00 21.35 H new ATOM 0 HG3 PRO A 6 7.685 3.305 -7.882 1.00 21.35 H new ATOM 0 HD2 PRO A 6 8.984 1.127 -6.891 1.00 23.20 H new ATOM 0 HD3 PRO A 6 9.821 2.639 -7.179 1.00 23.20 H new ATOM 73 N PRO A 7 6.526 3.398 -2.851 1.00 5.25 N ATOM 74 CA PRO A 7 5.508 2.884 -1.929 1.00 13.40 C ATOM 75 C PRO A 7 4.244 2.436 -2.655 1.00 21.11 C ATOM 76 O PRO A 7 3.921 2.943 -3.728 1.00 75.31 O ATOM 77 CB PRO A 7 5.210 4.082 -1.025 1.00 55.33 C ATOM 78 CG PRO A 7 5.561 5.274 -1.847 1.00 73.22 C ATOM 79 CD PRO A 7 6.713 4.853 -2.715 1.00 64.41 C ATOM 0 HA PRO A 7 5.854 2.002 -1.389 1.00 13.40 H new ATOM 0 HB2 PRO A 7 4.162 4.102 -0.727 1.00 55.33 H new ATOM 0 HB3 PRO A 7 5.801 4.044 -0.110 1.00 55.33 H new ATOM 0 HG2 PRO A 7 4.713 5.594 -2.452 1.00 73.22 H new ATOM 0 HG3 PRO A 7 5.837 6.117 -1.214 1.00 73.22 H new ATOM 0 HD2 PRO A 7 6.690 5.353 -3.683 1.00 64.41 H new ATOM 0 HD3 PRO A 7 7.671 5.093 -2.255 1.00 64.41 H new ATOM 84 N ILE A 8 3.531 1.483 -2.061 1.00 5.31 N ATOM 85 CA ILE A 8 2.303 0.969 -2.651 1.00 2.45 C ATOM 86 C ILE A 8 1.163 0.974 -1.636 1.00 63.42 C ATOM 87 O ILE A 8 1.360 0.654 -0.463 1.00 53.02 O ATOM 88 CB ILE A 8 2.491 -0.461 -3.188 1.00 71.15 C ATOM 89 CG1 ILE A 8 3.397 -0.450 -4.421 1.00 34.51 C ATOM 90 CG2 ILE A 8 1.143 -1.085 -3.519 1.00 63.13 C ATOM 91 CD1 ILE A 8 4.871 -0.538 -4.089 1.00 41.23 C ATOM 0 H ILE A 8 3.784 1.052 -1.172 1.00 5.31 H new ATOM 0 HA ILE A 8 2.051 1.629 -3.481 1.00 2.45 H new ATOM 0 HB ILE A 8 2.967 -1.064 -2.415 1.00 71.15 H new ATOM 0 HG12 ILE A 8 3.128 -1.286 -5.067 1.00 34.51 H new ATOM 0 HG13 ILE A 8 3.214 0.463 -4.988 1.00 34.51 H new ATOM 0 HG21 ILE A 8 1.293 -2.096 -3.898 1.00 63.13 H new ATOM 0 HG22 ILE A 8 0.528 -1.122 -2.620 1.00 63.13 H new ATOM 0 HG23 ILE A 8 0.641 -0.485 -4.277 1.00 63.13 H new ATOM 0 HD11 ILE A 8 5.453 -0.525 -5.011 1.00 41.23 H new ATOM 0 HD12 ILE A 8 5.155 0.312 -3.468 1.00 41.23 H new ATOM 0 HD13 ILE A 8 5.068 -1.464 -3.549 1.00 41.23 H new ATOM 102 N CYS A 9 -0.031 1.334 -2.096 1.00 62.23 N ATOM 103 CA CYS A 9 -1.203 1.378 -1.232 1.00 23.43 C ATOM 104 C CYS A 9 -2.462 0.986 -2.001 1.00 44.51 C ATOM 105 O CYS A 9 -2.704 1.476 -3.104 1.00 12.53 O ATOM 106 CB CYS A 9 -1.371 2.778 -0.636 1.00 0.01 C ATOM 107 SG CYS A 9 -0.030 3.270 0.495 1.00 20.12 S ATOM 0 H CYS A 9 -0.211 1.600 -3.064 1.00 62.23 H new ATOM 0 HA CYS A 9 -1.055 0.661 -0.424 1.00 23.43 H new ATOM 0 HB2 CYS A 9 -1.431 3.502 -1.448 1.00 0.01 H new ATOM 0 HB3 CYS A 9 -2.319 2.822 -0.099 1.00 0.01 H new ATOM 111 N HIS A 10 -3.258 0.101 -1.410 1.00 41.42 N ATOM 112 CA HIS A 10 -4.492 -0.355 -2.038 1.00 14.01 C ATOM 113 C HIS A 10 -5.712 0.132 -1.261 1.00 62.24 C ATOM 114 O HIS A 10 -6.734 -0.549 -1.199 1.00 12.43 O ATOM 115 CB HIS A 10 -4.507 -1.881 -2.130 1.00 10.22 C ATOM 116 CG HIS A 10 -3.569 -2.429 -3.162 1.00 51.40 C ATOM 117 ND1 HIS A 10 -3.795 -2.322 -4.517 1.00 52.10 N ATOM 118 CD2 HIS A 10 -2.395 -3.089 -3.028 1.00 2.45 C ATOM 119 CE1 HIS A 10 -2.802 -2.895 -5.173 1.00 72.13 C ATOM 120 NE2 HIS A 10 -1.939 -3.368 -4.292 1.00 44.13 N ATOM 0 H HIS A 10 -3.070 -0.314 -0.497 1.00 41.42 H new ATOM 0 HA HIS A 10 -4.535 0.064 -3.044 1.00 14.01 H new ATOM 0 HB2 HIS A 10 -4.247 -2.298 -1.157 1.00 10.22 H new ATOM 0 HB3 HIS A 10 -5.520 -2.213 -2.359 1.00 10.22 H new ATOM 0 HD2 HIS A 10 -1.908 -3.348 -2.100 1.00 2.45 H new ATOM 0 HE1 HIS A 10 -2.711 -2.965 -6.247 1.00 72.13 H new ATOM 0 HE2 HIS A 10 -1.074 -3.861 -4.515 1.00 44.13 H new ATOM 147 N ARG A 12 -7.913 0.747 1.858 1.00 41.31 N ATOM 148 CA ARG A 12 -8.104 0.130 3.163 1.00 12.40 C ATOM 149 C ARG A 12 -7.828 -1.369 3.102 1.00 30.03 C ATOM 150 O ARG A 12 -8.579 -2.172 3.656 1.00 73.51 O ATOM 151 CB ARG A 12 -9.530 0.375 3.663 1.00 10.11 C ATOM 152 CG ARG A 12 -9.642 0.442 5.178 1.00 65.33 C ATOM 153 CD ARG A 12 -11.079 0.263 5.640 1.00 72.32 C ATOM 154 NE ARG A 12 -11.976 1.241 5.030 1.00 41.35 N ATOM 155 CZ ARG A 12 -13.272 1.321 5.304 1.00 15.23 C ATOM 156 NH1 ARG A 12 -14.023 2.240 4.709 1.00 21.54 N ATOM 157 NH2 ARG A 12 -13.823 0.485 6.173 1.00 22.05 N ATOM 0 HA ARG A 12 -7.398 0.585 3.858 1.00 12.40 H new ATOM 0 HB2 ARG A 12 -9.899 1.308 3.238 1.00 10.11 H new ATOM 0 HB3 ARG A 12 -10.177 -0.421 3.294 1.00 10.11 H new ATOM 0 HG2 ARG A 12 -9.016 -0.331 5.624 1.00 65.33 H new ATOM 0 HG3 ARG A 12 -9.263 1.401 5.530 1.00 65.33 H new ATOM 0 HD2 ARG A 12 -11.417 -0.743 5.392 1.00 72.32 H new ATOM 0 HD3 ARG A 12 -11.125 0.356 6.725 1.00 72.32 H new ATOM 0 HE ARG A 12 -11.585 1.899 4.356 1.00 41.35 H new ATOM 0 HH11 ARG A 12 -13.604 2.886 4.040 1.00 21.54 H new ATOM 0 HH12 ARG A 12 -15.019 2.300 4.921 1.00 21.54 H new ATOM 0 HH21 ARG A 12 -13.250 -0.223 6.633 1.00 22.05 H new ATOM 0 HH22 ARG A 12 -14.819 0.549 6.381 1.00 22.05 H new ATOM 168 N TRP A 13 -6.746 -1.739 2.426 1.00 52.12 N ATOM 169 CA TRP A 13 -6.369 -3.141 2.291 1.00 55.31 C ATOM 170 C TRP A 13 -4.916 -3.356 2.695 1.00 62.00 C ATOM 171 O TRP A 13 -4.629 -4.025 3.688 1.00 12.41 O ATOM 172 CB TRP A 13 -6.588 -3.613 0.853 1.00 31.10 C ATOM 173 CG TRP A 13 -6.826 -5.088 0.742 1.00 11.21 C ATOM 174 CD1 TRP A 13 -5.970 -6.020 0.231 1.00 33.44 C ATOM 175 CD2 TRP A 13 -8.001 -5.799 1.150 1.00 70.45 C ATOM 176 NE1 TRP A 13 -6.541 -7.270 0.295 1.00 52.02 N ATOM 177 CE2 TRP A 13 -7.786 -7.161 0.857 1.00 14.51 C ATOM 178 CE3 TRP A 13 -9.210 -5.419 1.736 1.00 33.13 C ATOM 179 CZ2 TRP A 13 -8.739 -8.139 1.130 1.00 61.53 C ATOM 180 CZ3 TRP A 13 -10.154 -6.393 2.007 1.00 54.54 C ATOM 181 CH2 TRP A 13 -9.913 -7.739 1.704 1.00 13.42 C ATOM 0 H TRP A 13 -6.114 -1.086 1.962 1.00 52.12 H new ATOM 0 HA TRP A 13 -7.001 -3.727 2.958 1.00 55.31 H new ATOM 0 HB2 TRP A 13 -7.440 -3.082 0.430 1.00 31.10 H new ATOM 0 HB3 TRP A 13 -5.717 -3.347 0.254 1.00 31.10 H new ATOM 0 HD1 TRP A 13 -4.988 -5.807 -0.166 1.00 33.44 H new ATOM 0 HE1 TRP A 13 -6.108 -8.137 -0.024 1.00 52.02 H new ATOM 0 HE3 TRP A 13 -9.405 -4.384 1.973 1.00 33.13 H new ATOM 0 HZ2 TRP A 13 -8.557 -9.178 0.896 1.00 61.53 H new ATOM 0 HZ3 TRP A 13 -11.093 -6.111 2.460 1.00 54.54 H new ATOM 0 HH2 TRP A 13 -10.670 -8.476 1.928 1.00 13.42 H new ATOM 191 N ARG A 14 -4.000 -2.785 1.919 1.00 45.53 N ATOM 192 CA ARG A 14 -2.575 -2.914 2.198 1.00 73.24 C ATOM 193 C ARG A 14 -1.833 -1.628 1.846 1.00 60.02 C ATOM 194 O ARG A 14 -2.067 -1.031 0.796 1.00 15.10 O ATOM 195 CB ARG A 14 -1.985 -4.086 1.410 1.00 30.33 C ATOM 196 CG ARG A 14 -0.467 -4.158 1.469 1.00 1.02 C ATOM 197 CD ARG A 14 0.050 -5.474 0.910 1.00 45.54 C ATOM 198 NE ARG A 14 -0.484 -6.624 1.633 1.00 21.45 N ATOM 199 CZ ARG A 14 -0.051 -7.005 2.830 1.00 12.51 C ATOM 200 NH1 ARG A 14 -0.589 -8.062 3.425 1.00 63.54 N ATOM 201 NH2 ARG A 14 0.916 -6.329 3.435 1.00 14.44 N ATOM 0 H ARG A 14 -4.219 -2.229 1.093 1.00 45.53 H new ATOM 0 HA ARG A 14 -2.455 -3.103 3.265 1.00 73.24 H new ATOM 0 HB2 ARG A 14 -2.400 -5.017 1.796 1.00 30.33 H new ATOM 0 HB3 ARG A 14 -2.296 -4.006 0.368 1.00 30.33 H new ATOM 0 HG2 ARG A 14 -0.040 -3.329 0.905 1.00 1.02 H new ATOM 0 HG3 ARG A 14 -0.136 -4.045 2.501 1.00 1.02 H new ATOM 0 HD2 ARG A 14 -0.220 -5.551 -0.143 1.00 45.54 H new ATOM 0 HD3 ARG A 14 1.139 -5.487 0.962 1.00 45.54 H new ATOM 0 HE ARG A 14 -1.230 -7.165 1.196 1.00 21.45 H new ATOM 0 HH11 ARG A 14 -1.335 -8.582 2.963 1.00 63.54 H new ATOM 0 HH12 ARG A 14 -0.256 -8.354 4.344 1.00 63.54 H new ATOM 0 HH21 ARG A 14 1.329 -5.514 2.982 1.00 14.44 H new ATOM 0 HH22 ARG A 14 1.246 -6.624 4.354 1.00 14.44 H new