USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, 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 Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl -173:sc= -0.0273 (180deg=-0.105) USER MOD ----------------------------------------------------------------- ATOM 54 N ARG A 4 9.278 2.088 0.512 1.00 0.00 N ATOM 55 CA ARG A 4 8.226 2.954 0.006 1.00 0.00 C ATOM 56 C ARG A 4 6.876 2.456 0.519 1.00 0.00 C ATOM 57 O ARG A 4 6.766 1.339 1.026 1.00 0.00 O ATOM 58 CB ARG A 4 8.235 2.964 -1.535 1.00 0.00 C ATOM 59 CG ARG A 4 9.127 4.040 -2.172 1.00 0.00 C ATOM 60 CD ARG A 4 8.830 5.463 -1.677 1.00 0.00 C ATOM 61 NE ARG A 4 7.384 5.718 -1.576 1.00 0.00 N ATOM 62 CZ ARG A 4 6.809 6.632 -0.776 1.00 0.00 C ATOM 63 NH1 ARG A 4 7.549 7.489 -0.060 1.00 0.00 N ATOM 64 NH2 ARG A 4 5.473 6.686 -0.692 1.00 0.00 N ATOM 0 HA ARG A 4 8.397 3.972 0.357 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.563 1.986 -1.888 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.213 3.104 -1.888 1.00 0.00 H new ATOM 0 HG2 ARG A 4 10.171 3.803 -1.964 1.00 0.00 H new ATOM 0 HG3 ARG A 4 9.002 4.008 -3.254 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.294 5.613 -0.702 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.279 6.186 -2.358 1.00 0.00 H new ATOM 0 HE ARG A 4 6.767 5.155 -2.161 1.00 0.00 H new ATOM 0 HH11 ARG A 4 8.567 7.455 -0.117 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.095 8.176 0.542 1.00 0.00 H new ATOM 0 HH21 ARG A 4 4.901 6.037 -1.233 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.027 7.376 -0.087 1.00 0.00 H new ATOM 78 N CYS A 5 5.851 3.304 0.371 1.00 0.00 N ATOM 79 CA CYS A 5 4.471 2.990 0.703 1.00 0.00 C ATOM 80 C CYS A 5 3.559 3.462 -0.427 1.00 0.00 C ATOM 81 O CYS A 5 3.962 4.274 -1.260 1.00 0.00 O ATOM 82 CB CYS A 5 4.080 3.637 2.040 1.00 0.00 C ATOM 83 SG CYS A 5 5.226 3.389 3.429 1.00 0.00 S ATOM 0 H CYS A 5 5.970 4.250 0.007 1.00 0.00 H new ATOM 0 HA CYS A 5 4.360 1.911 0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.966 4.709 1.879 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.103 3.253 2.332 1.00 0.00 H new ATOM 88 N THR A 6 2.330 2.937 -0.449 1.00 0.00 N ATOM 89 CA THR A 6 1.313 3.235 -1.446 1.00 0.00 C ATOM 90 C THR A 6 -0.031 3.401 -0.741 1.00 0.00 C ATOM 91 O THR A 6 -0.317 2.678 0.213 1.00 0.00 O ATOM 92 CB THR A 6 1.238 2.097 -2.476 1.00 0.00 C ATOM 93 OG1 THR A 6 1.099 0.853 -1.819 1.00 0.00 O ATOM 94 CG2 THR A 6 2.479 2.059 -3.372 1.00 0.00 C ATOM 0 H THR A 6 2.011 2.270 0.254 1.00 0.00 H new ATOM 0 HA THR A 6 1.566 4.156 -1.971 1.00 0.00 H new ATOM 0 HB THR A 6 0.368 2.285 -3.105 1.00 0.00 H new ATOM 0 HG1 THR A 6 1.050 0.135 -2.484 1.00 0.00 H new ATOM 0 HG21 THR A 6 2.387 1.241 -4.086 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.568 3.003 -3.911 1.00 0.00 H new ATOM 0 HG23 THR A 6 3.367 1.907 -2.758 1.00 0.00 H new ATOM 102 N GLU A 7 -0.851 4.346 -1.216 1.00 0.00 N ATOM 103 CA GLU A 7 -2.174 4.602 -0.670 1.00 0.00 C ATOM 104 C GLU A 7 -3.128 3.491 -1.111 1.00 0.00 C ATOM 105 O GLU A 7 -3.683 3.544 -2.208 1.00 0.00 O ATOM 106 CB GLU A 7 -2.654 5.993 -1.101 1.00 0.00 C ATOM 107 CG GLU A 7 -3.922 6.389 -0.337 1.00 0.00 C ATOM 108 CD GLU A 7 -4.286 7.846 -0.600 1.00 0.00 C ATOM 109 OE1 GLU A 7 -3.790 8.703 0.165 1.00 0.00 O ATOM 110 OE2 GLU A 7 -5.050 8.079 -1.562 1.00 0.00 O ATOM 0 H GLU A 7 -0.606 4.955 -1.996 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.143 4.597 0.420 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.869 6.727 -0.918 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.852 5.999 -2.173 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.748 5.744 -0.637 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.770 6.236 0.731 1.00 0.00 H new ATOM 117 N GLY A 8 -3.310 2.481 -0.254 1.00 0.00 N ATOM 118 CA GLY A 8 -4.175 1.346 -0.519 1.00 0.00 C ATOM 119 C GLY A 8 -5.645 1.691 -0.266 1.00 0.00 C ATOM 120 O GLY A 8 -5.966 2.805 0.148 1.00 0.00 O ATOM 0 H GLY A 8 -2.850 2.436 0.655 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.048 1.024 -1.553 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.882 0.508 0.114 1.00 0.00 H new ATOM 124 N PRO A 9 -6.549 0.731 -0.516 1.00 0.00 N ATOM 125 CA PRO A 9 -7.984 0.909 -0.373 1.00 0.00 C ATOM 126 C PRO A 9 -8.366 1.107 1.095 1.00 0.00 C ATOM 127 O PRO A 9 -9.188 1.968 1.402 1.00 0.00 O ATOM 128 CB PRO A 9 -8.623 -0.339 -0.982 1.00 0.00 C ATOM 129 CG PRO A 9 -7.534 -1.403 -0.893 1.00 0.00 C ATOM 130 CD PRO A 9 -6.230 -0.612 -0.963 1.00 0.00 C ATOM 0 HA PRO A 9 -8.338 1.804 -0.885 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.516 -0.637 -0.432 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.927 -0.167 -2.014 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.606 -1.970 0.035 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.610 -2.119 -1.711 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.466 -1.063 -0.329 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.835 -0.601 -1.979 1.00 0.00 H new ATOM 138 N TRP A 10 -7.754 0.328 1.996 1.00 0.00 N ATOM 139 CA TRP A 10 -7.963 0.429 3.434 1.00 0.00 C ATOM 140 C TRP A 10 -6.813 1.228 4.050 1.00 0.00 C ATOM 141 O TRP A 10 -6.148 0.768 4.977 1.00 0.00 O ATOM 142 CB TRP A 10 -8.085 -0.980 4.025 1.00 0.00 C ATOM 143 CG TRP A 10 -9.130 -1.838 3.380 1.00 0.00 C ATOM 144 CD1 TRP A 10 -10.463 -1.620 3.426 1.00 0.00 C ATOM 145 CD2 TRP A 10 -8.951 -3.023 2.549 1.00 0.00 C ATOM 146 NE1 TRP A 10 -11.123 -2.580 2.688 1.00 0.00 N ATOM 147 CE2 TRP A 10 -10.235 -3.470 2.119 1.00 0.00 C ATOM 148 CE3 TRP A 10 -7.833 -3.763 2.108 1.00 0.00 C ATOM 149 CZ2 TRP A 10 -10.400 -4.591 1.291 1.00 0.00 C ATOM 150 CZ3 TRP A 10 -7.987 -4.888 1.276 1.00 0.00 C ATOM 151 CH2 TRP A 10 -9.267 -5.302 0.867 1.00 0.00 C ATOM 0 H TRP A 10 -7.090 -0.401 1.735 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.889 0.958 3.660 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -7.120 -1.480 3.941 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -8.308 -0.896 5.089 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.941 -0.813 3.962 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -12.136 -2.626 2.577 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.842 -3.461 2.414 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.387 -4.903 0.984 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.116 -5.437 0.950 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -9.378 -6.165 0.228 1.00 0.00 H new ATOM 162 N GLY A 11 -6.584 2.436 3.519 1.00 0.00 N ATOM 163 CA GLY A 11 -5.524 3.325 3.964 1.00 0.00 C ATOM 164 C GLY A 11 -4.170 2.927 3.380 1.00 0.00 C ATOM 165 O GLY A 11 -4.070 1.999 2.578 1.00 0.00 O ATOM 0 H GLY A 11 -7.143 2.821 2.757 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.760 4.348 3.671 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.469 3.310 5.053 1.00 0.00 H new ATOM 169 N TRP A 12 -3.120 3.645 3.792 1.00 0.00 N ATOM 170 CA TRP A 12 -1.760 3.414 3.331 1.00 0.00 C ATOM 171 C TRP A 12 -1.239 2.052 3.785 1.00 0.00 C ATOM 172 O TRP A 12 -1.481 1.632 4.915 1.00 0.00 O ATOM 173 CB TRP A 12 -0.844 4.543 3.809 1.00 0.00 C ATOM 174 CG TRP A 12 -1.000 5.833 3.070 1.00 0.00 C ATOM 175 CD1 TRP A 12 -1.954 6.763 3.294 1.00 0.00 C ATOM 176 CD2 TRP A 12 -0.193 6.349 1.970 1.00 0.00 C ATOM 177 NE1 TRP A 12 -1.794 7.819 2.422 1.00 0.00 N ATOM 178 CE2 TRP A 12 -0.716 7.618 1.584 1.00 0.00 C ATOM 179 CE3 TRP A 12 0.929 5.873 1.258 1.00 0.00 C ATOM 180 CZ2 TRP A 12 -0.151 8.378 0.549 1.00 0.00 C ATOM 181 CZ3 TRP A 12 1.503 6.626 0.218 1.00 0.00 C ATOM 182 CH2 TRP A 12 0.966 7.875 -0.138 1.00 0.00 C ATOM 0 H TRP A 12 -3.199 4.410 4.462 1.00 0.00 H new ATOM 0 HA TRP A 12 -1.765 3.408 2.241 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -1.033 4.722 4.867 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.191 4.213 3.722 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -2.727 6.690 4.045 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -2.395 8.643 2.399 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.354 4.914 1.516 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.570 9.338 0.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.363 6.242 -0.311 1.00 0.00 H new ATOM 0 HH2 TRP A 12 1.411 8.447 -0.938 1.00 0.00 H new ATOM 193 N VAL A 13 -0.512 1.384 2.882 1.00 0.00 N ATOM 194 CA VAL A 13 0.178 0.127 3.121 1.00 0.00 C ATOM 195 C VAL A 13 1.629 0.303 2.673 1.00 0.00 C ATOM 196 O VAL A 13 1.884 0.898 1.626 1.00 0.00 O ATOM 197 CB VAL A 13 -0.551 -1.026 2.405 1.00 0.00 C ATOM 198 CG1 VAL A 13 -0.660 -0.834 0.886 1.00 0.00 C ATOM 199 CG2 VAL A 13 0.128 -2.369 2.705 1.00 0.00 C ATOM 0 H VAL A 13 -0.388 1.725 1.929 1.00 0.00 H new ATOM 0 HA VAL A 13 0.177 -0.138 4.178 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.567 -1.024 2.801 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.184 -1.684 0.449 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.212 0.082 0.674 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.339 -0.764 0.456 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.404 -3.169 2.189 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.162 -2.339 2.360 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.109 -2.554 3.779 1.00 0.00 H new ATOM 209 N CYS A 14 2.573 -0.193 3.483 1.00 0.00 N ATOM 210 CA CYS A 14 4.003 -0.020 3.273 1.00 0.00 C ATOM 211 C CYS A 14 4.664 -1.338 2.882 1.00 0.00 C ATOM 212 O CYS A 14 4.227 -2.410 3.299 1.00 0.00 O ATOM 213 CB CYS A 14 4.645 0.589 4.519 1.00 0.00 C ATOM 214 SG CYS A 14 4.181 2.314 4.836 1.00 0.00 S ATOM 0 H CYS A 14 2.352 -0.736 4.318 1.00 0.00 H new ATOM 0 HA CYS A 14 4.155 0.670 2.443 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.371 -0.013 5.385 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.729 0.530 4.420 1.00 0.00 H new ATOM 219 N MET A 15 5.720 -1.233 2.068 1.00 0.00 N ATOM 220 CA MET A 15 6.482 -2.349 1.525 1.00 0.00 C ATOM 221 C MET A 15 7.790 -2.534 2.304 1.00 0.00 C ATOM 222 O MET A 15 8.027 -1.752 3.253 1.00 0.00 O ATOM 223 CB MET A 15 6.757 -2.070 0.041 1.00 0.00 C ATOM 224 CG MET A 15 5.464 -2.045 -0.784 1.00 0.00 C ATOM 225 SD MET A 15 5.673 -1.498 -2.499 1.00 0.00 S ATOM 226 CE MET A 15 5.929 0.275 -2.229 1.00 0.00 C ATOM 227 OXT MET A 15 8.541 -3.463 1.935 1.00 0.00 O ATOM 0 H MET A 15 6.077 -0.328 1.760 1.00 0.00 H new ATOM 0 HA MET A 15 5.913 -3.274 1.621 1.00 0.00 H new ATOM 0 HB2 MET A 15 7.271 -1.114 -0.060 1.00 0.00 H new ATOM 0 HB3 MET A 15 7.426 -2.835 -0.355 1.00 0.00 H new ATOM 0 HG2 MET A 15 5.030 -3.045 -0.786 1.00 0.00 H new ATOM 0 HG3 MET A 15 4.747 -1.388 -0.292 1.00 0.00 H new ATOM 0 HE1 MET A 15 5.951 0.790 -3.190 1.00 0.00 H new ATOM 0 HE2 MET A 15 5.114 0.672 -1.623 1.00 0.00 H new ATOM 0 HE3 MET A 15 6.876 0.431 -1.712 1.00 0.00 H new