USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 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 2 CYS SG : rot 180:sc= -0.254 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -5.851 2.338 -3.399 1.00 52.01 N ATOM 9 CA CYS A 2 -4.544 1.693 -3.367 1.00 54.21 C ATOM 10 C CYS A 2 -3.448 2.663 -3.799 1.00 11.30 C ATOM 11 O CYS A 2 -3.676 3.543 -4.629 1.00 20.32 O ATOM 12 CB CYS A 2 -4.536 0.460 -4.273 1.00 73.14 C ATOM 13 SG CYS A 2 -2.982 -0.488 -4.226 1.00 55.03 S ATOM 0 HA CYS A 2 -4.346 1.382 -2.341 1.00 54.21 H new ATOM 0 HB2 CYS A 2 -5.358 -0.195 -3.984 1.00 73.14 H new ATOM 0 HB3 CYS A 2 -4.726 0.775 -5.299 1.00 73.14 H new ATOM 0 HG CYS A 2 -3.074 -1.511 -5.022 1.00 55.03 H new ATOM 18 N TRP A 3 -2.259 2.495 -3.231 1.00 45.23 N ATOM 19 CA TRP A 3 -1.127 3.354 -3.559 1.00 72.41 C ATOM 20 C TRP A 3 0.162 2.814 -2.951 1.00 2.52 C ATOM 21 O TRP A 3 0.157 2.154 -1.910 1.00 23.50 O ATOM 22 CB TRP A 3 -1.382 4.779 -3.061 1.00 12.03 C ATOM 23 CG TRP A 3 -1.337 4.903 -1.568 1.00 10.12 C ATOM 24 CD1 TRP A 3 -0.268 5.282 -0.809 1.00 11.51 C ATOM 25 CD2 TRP A 3 -2.409 4.646 -0.655 1.00 14.22 C ATOM 26 NE1 TRP A 3 -0.610 5.275 0.522 1.00 24.31 N ATOM 27 CE2 TRP A 3 -1.919 4.889 0.643 1.00 72.15 C ATOM 28 CE3 TRP A 3 -3.737 4.235 -0.806 1.00 62.21 C ATOM 29 CZ2 TRP A 3 -2.709 4.735 1.779 1.00 25.01 C ATOM 30 CZ3 TRP A 3 -4.520 4.081 0.322 1.00 62.11 C ATOM 31 CH2 TRP A 3 -4.005 4.331 1.600 1.00 52.34 C ATOM 0 H TRP A 3 -2.054 1.772 -2.541 1.00 45.23 H new ATOM 0 HA TRP A 3 -1.016 3.368 -4.643 1.00 72.41 H new ATOM 0 HB2 TRP A 3 -0.639 5.447 -3.497 1.00 12.03 H new ATOM 0 HB3 TRP A 3 -2.357 5.112 -3.417 1.00 12.03 H new ATOM 0 HD1 TRP A 3 0.704 5.548 -1.197 1.00 11.51 H new ATOM 0 HE1 TRP A 3 0.010 5.518 1.295 1.00 24.31 H new ATOM 0 HE3 TRP A 3 -4.144 4.041 -1.788 1.00 62.21 H new ATOM 0 HZ2 TRP A 3 -2.314 4.927 2.766 1.00 25.01 H new ATOM 0 HZ3 TRP A 3 -5.547 3.762 0.216 1.00 62.11 H new ATOM 0 HH2 TRP A 3 -4.643 4.203 2.462 1.00 52.34 H new ATOM 42 N PRO A 4 1.294 3.096 -3.613 1.00 74.22 N ATOM 43 CA PRO A 4 2.612 2.647 -3.154 1.00 52.21 C ATOM 44 C PRO A 4 3.059 3.363 -1.885 1.00 61.03 C ATOM 45 O PRO A 4 2.705 4.520 -1.655 1.00 54.12 O ATOM 46 CB PRO A 4 3.534 3.003 -4.323 1.00 51.52 C ATOM 47 CG PRO A 4 2.848 4.128 -5.017 1.00 62.24 C ATOM 48 CD PRO A 4 1.375 3.876 -4.859 1.00 33.34 C ATOM 0 HA PRO A 4 2.616 1.588 -2.898 1.00 52.21 H new ATOM 0 HB2 PRO A 4 4.523 3.298 -3.972 1.00 51.52 H new ATOM 0 HB3 PRO A 4 3.674 2.152 -4.990 1.00 51.52 H new ATOM 0 HG2 PRO A 4 3.129 5.086 -4.579 1.00 62.24 H new ATOM 0 HG3 PRO A 4 3.127 4.165 -6.070 1.00 62.24 H new ATOM 0 HD2 PRO A 4 0.813 4.807 -4.787 1.00 33.34 H new ATOM 0 HD3 PRO A 4 0.969 3.323 -5.706 1.00 33.34 H new ATOM 56 N VAL A 5 3.840 2.669 -1.063 1.00 13.12 N ATOM 57 CA VAL A 5 4.337 3.240 0.184 1.00 72.52 C ATOM 58 C VAL A 5 5.836 3.011 0.333 1.00 44.24 C ATOM 59 O VAL A 5 6.381 1.995 -0.099 1.00 24.12 O ATOM 60 CB VAL A 5 3.613 2.641 1.404 1.00 12.13 C ATOM 61 CG1 VAL A 5 2.224 3.243 1.550 1.00 50.40 C ATOM 62 CG2 VAL A 5 3.537 1.125 1.286 1.00 74.32 C ATOM 0 H VAL A 5 4.142 1.711 -1.238 1.00 13.12 H new ATOM 0 HA VAL A 5 4.138 4.311 0.143 1.00 72.52 H new ATOM 0 HB VAL A 5 4.184 2.885 2.300 1.00 12.13 H new ATOM 0 HG11 VAL A 5 1.728 2.807 2.417 1.00 50.40 H new ATOM 0 HG12 VAL A 5 2.307 4.322 1.683 1.00 50.40 H new ATOM 0 HG13 VAL A 5 1.640 3.032 0.654 1.00 50.40 H new ATOM 0 HG21 VAL A 5 3.022 0.718 2.156 1.00 74.32 H new ATOM 0 HG22 VAL A 5 2.989 0.857 0.382 1.00 74.32 H new ATOM 0 HG23 VAL A 5 4.545 0.713 1.235 1.00 74.32 H new ATOM 72 N PRO A 6 6.524 3.978 0.961 1.00 23.44 N ATOM 73 CA PRO A 6 7.970 3.904 1.183 1.00 72.01 C ATOM 74 C PRO A 6 8.346 2.837 2.206 1.00 61.23 C ATOM 75 O PRO A 6 9.086 3.105 3.153 1.00 44.24 O ATOM 76 CB PRO A 6 8.319 5.298 1.711 1.00 41.20 C ATOM 77 CG PRO A 6 7.056 5.799 2.323 1.00 51.40 C ATOM 78 CD PRO A 6 5.939 5.217 1.502 1.00 2.12 C ATOM 0 HA PRO A 6 8.508 3.629 0.276 1.00 72.01 H new ATOM 0 HB2 PRO A 6 9.124 5.253 2.445 1.00 41.20 H new ATOM 0 HB3 PRO A 6 8.656 5.953 0.907 1.00 41.20 H new ATOM 0 HG2 PRO A 6 6.977 5.489 3.365 1.00 51.40 H new ATOM 0 HG3 PRO A 6 7.022 6.888 2.312 1.00 51.40 H new ATOM 0 HD2 PRO A 6 5.057 5.013 2.110 1.00 2.12 H new ATOM 0 HD3 PRO A 6 5.629 5.895 0.707 1.00 2.12 H new ATOM 86 N TYR A 7 7.833 1.629 2.008 1.00 13.20 N ATOM 87 CA TYR A 7 8.113 0.522 2.915 1.00 41.50 C ATOM 88 C TYR A 7 7.277 -0.703 2.556 1.00 72.42 C ATOM 89 O TYR A 7 6.156 -0.595 2.057 1.00 3.23 O ATOM 90 CB TYR A 7 7.836 0.937 4.361 1.00 53.42 C ATOM 91 CG TYR A 7 6.555 1.720 4.532 1.00 24.54 C ATOM 92 CD1 TYR A 7 5.319 1.086 4.489 1.00 3.34 C ATOM 93 CD2 TYR A 7 6.578 3.094 4.733 1.00 30.44 C ATOM 94 CE1 TYR A 7 4.145 1.796 4.643 1.00 75.23 C ATOM 95 CE2 TYR A 7 5.409 3.813 4.890 1.00 52.14 C ATOM 96 CZ TYR A 7 4.195 3.160 4.843 1.00 53.14 C ATOM 97 OH TYR A 7 3.028 3.873 4.998 1.00 35.21 O ATOM 0 H TYR A 7 7.221 1.391 1.228 1.00 13.20 H new ATOM 0 HA TYR A 7 9.167 0.262 2.814 1.00 41.50 H new ATOM 0 HB2 TYR A 7 7.792 0.044 4.984 1.00 53.42 H new ATOM 0 HB3 TYR A 7 8.670 1.538 4.724 1.00 53.42 H new ATOM 0 HD1 TYR A 7 5.276 0.018 4.332 1.00 3.34 H new ATOM 0 HD2 TYR A 7 7.526 3.609 4.767 1.00 30.44 H new ATOM 0 HE1 TYR A 7 3.193 1.287 4.607 1.00 75.23 H new ATOM 0 HE2 TYR A 7 5.445 4.881 5.049 1.00 52.14 H new ATOM 0 HH TYR A 7 3.239 4.821 5.131 1.00 35.21 H new ATOM 107 N PRO A 8 7.832 -1.894 2.818 1.00 4.44 N ATOM 108 CA PRO A 8 7.155 -3.163 2.531 1.00 32.03 C ATOM 109 C PRO A 8 5.965 -3.406 3.454 1.00 75.24 C ATOM 110 O PRO A 8 6.053 -3.255 4.673 1.00 33.42 O ATOM 111 CB PRO A 8 8.244 -4.210 2.777 1.00 60.31 C ATOM 112 CG PRO A 8 9.180 -3.564 3.740 1.00 71.41 C ATOM 113 CD PRO A 8 9.164 -2.097 3.412 1.00 32.20 C ATOM 0 HA PRO A 8 6.743 -3.186 1.522 1.00 32.03 H new ATOM 0 HB2 PRO A 8 7.825 -5.128 3.188 1.00 60.31 H new ATOM 0 HB3 PRO A 8 8.752 -4.478 1.851 1.00 60.31 H new ATOM 0 HG2 PRO A 8 8.863 -3.737 4.768 1.00 71.41 H new ATOM 0 HG3 PRO A 8 10.185 -3.975 3.643 1.00 71.41 H new ATOM 0 HD2 PRO A 8 9.304 -1.485 4.303 1.00 32.20 H new ATOM 0 HD3 PRO A 8 9.959 -1.832 2.715 1.00 32.20 H new ATOM 121 N PRO A 9 4.825 -3.791 2.862 1.00 21.11 N ATOM 122 CA PRO A 9 4.709 -3.975 1.412 1.00 75.34 C ATOM 123 C PRO A 9 4.769 -2.652 0.655 1.00 43.45 C ATOM 124 O PRO A 9 4.110 -1.681 1.026 1.00 51.32 O ATOM 125 CB PRO A 9 3.332 -4.623 1.246 1.00 62.32 C ATOM 126 CG PRO A 9 2.561 -4.189 2.445 1.00 60.14 C ATOM 127 CD PRO A 9 3.562 -4.078 3.562 1.00 43.41 C ATOM 0 HA PRO A 9 5.527 -4.572 1.009 1.00 75.34 H new ATOM 0 HB2 PRO A 9 2.849 -4.296 0.325 1.00 62.32 H new ATOM 0 HB3 PRO A 9 3.409 -5.709 1.197 1.00 62.32 H new ATOM 0 HG2 PRO A 9 2.067 -3.234 2.267 1.00 60.14 H new ATOM 0 HG3 PRO A 9 1.781 -4.910 2.690 1.00 60.14 H new ATOM 0 HD2 PRO A 9 3.299 -3.282 4.259 1.00 43.41 H new ATOM 0 HD3 PRO A 9 3.623 -5.000 4.140 1.00 43.41 H new ATOM 135 N PHE A 10 5.564 -2.622 -0.411 1.00 53.22 N ATOM 136 CA PHE A 10 5.712 -1.418 -1.220 1.00 72.34 C ATOM 137 C PHE A 10 4.370 -0.994 -1.813 1.00 43.45 C ATOM 138 O PHE A 10 4.200 0.151 -2.235 1.00 10.23 O ATOM 139 CB PHE A 10 6.726 -1.652 -2.341 1.00 44.32 C ATOM 140 CG PHE A 10 8.135 -1.821 -1.849 1.00 62.22 C ATOM 141 CD1 PHE A 10 8.831 -0.745 -1.322 1.00 55.03 C ATOM 142 CD2 PHE A 10 8.764 -3.053 -1.915 1.00 34.13 C ATOM 143 CE1 PHE A 10 10.128 -0.896 -0.867 1.00 72.34 C ATOM 144 CE2 PHE A 10 10.060 -3.211 -1.461 1.00 61.24 C ATOM 145 CZ PHE A 10 10.743 -2.130 -0.939 1.00 50.22 C ATOM 0 H PHE A 10 6.115 -3.417 -0.734 1.00 53.22 H new ATOM 0 HA PHE A 10 6.074 -0.618 -0.574 1.00 72.34 H new ATOM 0 HB2 PHE A 10 6.437 -2.540 -2.902 1.00 44.32 H new ATOM 0 HB3 PHE A 10 6.690 -0.811 -3.034 1.00 44.32 H new ATOM 0 HD1 PHE A 10 8.355 0.223 -1.266 1.00 55.03 H new ATOM 0 HD2 PHE A 10 8.236 -3.900 -2.326 1.00 34.13 H new ATOM 0 HE1 PHE A 10 10.659 -0.050 -0.456 1.00 72.34 H new ATOM 0 HE2 PHE A 10 10.538 -4.178 -1.514 1.00 61.24 H new ATOM 0 HZ PHE A 10 11.757 -2.250 -0.587 1.00 50.22 H new ATOM 155 N PHE A 11 3.423 -1.924 -1.841 1.00 22.02 N ATOM 156 CA PHE A 11 2.097 -1.648 -2.384 1.00 12.42 C ATOM 157 C PHE A 11 1.028 -1.788 -1.304 1.00 73.12 C ATOM 158 O PHE A 11 0.929 -2.823 -0.644 1.00 21.43 O ATOM 159 CB PHE A 11 1.791 -2.595 -3.546 1.00 1.55 C ATOM 160 CG PHE A 11 2.193 -4.019 -3.281 1.00 72.22 C ATOM 161 CD1 PHE A 11 1.313 -4.899 -2.670 1.00 71.15 C ATOM 162 CD2 PHE A 11 3.449 -4.476 -3.642 1.00 51.23 C ATOM 163 CE1 PHE A 11 1.679 -6.208 -2.426 1.00 42.31 C ATOM 164 CE2 PHE A 11 3.821 -5.785 -3.401 1.00 21.32 C ATOM 165 CZ PHE A 11 2.935 -6.652 -2.791 1.00 2.22 C ATOM 0 H PHE A 11 3.548 -2.875 -1.495 1.00 22.02 H new ATOM 0 HA PHE A 11 2.088 -0.621 -2.750 1.00 12.42 H new ATOM 0 HB2 PHE A 11 0.723 -2.561 -3.760 1.00 1.55 H new ATOM 0 HB3 PHE A 11 2.306 -2.240 -4.439 1.00 1.55 H new ATOM 0 HD1 PHE A 11 0.330 -4.557 -2.382 1.00 71.15 H new ATOM 0 HD2 PHE A 11 4.146 -3.802 -4.117 1.00 51.23 H new ATOM 0 HE1 PHE A 11 0.984 -6.884 -1.950 1.00 42.31 H new ATOM 0 HE2 PHE A 11 4.803 -6.130 -3.689 1.00 21.32 H new ATOM 0 HZ PHE A 11 3.224 -7.675 -2.600 1.00 2.22 H new ATOM 175 N ASP A 12 0.232 -0.739 -1.129 1.00 21.20 N ATOM 176 CA ASP A 12 -0.830 -0.744 -0.130 1.00 21.52 C ATOM 177 C ASP A 12 -2.194 -0.543 -0.785 1.00 41.12 C ATOM 178 O ASP A 12 -2.478 0.519 -1.340 1.00 4.11 O ATOM 179 CB ASP A 12 -0.586 0.349 0.911 1.00 61.05 C ATOM 180 CG ASP A 12 -1.139 -0.016 2.275 1.00 65.44 C ATOM 181 OD1 ASP A 12 -2.070 -0.846 2.335 1.00 63.54 O ATOM 182 OD2 ASP A 12 -0.641 0.529 3.283 1.00 70.14 O ATOM 0 H ASP A 12 0.302 0.125 -1.666 1.00 21.20 H new ATOM 0 HA ASP A 12 -0.824 -1.715 0.365 1.00 21.52 H new ATOM 0 HB2 ASP A 12 0.485 0.535 0.994 1.00 61.05 H new ATOM 0 HB3 ASP A 12 -1.045 1.278 0.573 1.00 61.05 H new