USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 4 SER OG : rot 180:sc= 0.0963 USER MOD Single : A 5 ASN : amide:sc= -0.808 X(o=-0.81,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 6.751 -14.078 3.263 1.00 0.00 N ATOM 11 CA CYS A 2 7.275 -12.727 3.114 1.00 0.00 C ATOM 12 C CYS A 2 7.323 -12.358 1.634 1.00 0.00 C ATOM 13 O CYS A 2 6.805 -11.316 1.255 1.00 0.00 O ATOM 14 CB CYS A 2 8.665 -12.627 3.765 1.00 0.00 C ATOM 15 SG CYS A 2 9.129 -11.029 4.491 1.00 0.00 S ATOM 0 HA CYS A 2 6.619 -12.019 3.621 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.727 -13.384 4.547 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.410 -12.885 3.012 1.00 0.00 H new ATOM 20 N CYS A 3 7.928 -13.192 0.779 1.00 0.00 N ATOM 21 CA CYS A 3 7.970 -12.909 -0.655 1.00 0.00 C ATOM 22 C CYS A 3 6.570 -12.849 -1.261 1.00 0.00 C ATOM 23 O CYS A 3 6.299 -11.957 -2.059 1.00 0.00 O ATOM 24 CB CYS A 3 8.899 -13.875 -1.396 1.00 0.00 C ATOM 25 SG CYS A 3 8.983 -15.564 -0.751 1.00 0.00 S ATOM 0 H CYS A 3 8.390 -14.059 1.054 1.00 0.00 H new ATOM 0 HA CYS A 3 8.399 -11.915 -0.781 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.582 -13.922 -2.438 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.905 -13.456 -1.388 1.00 0.00 H new ATOM 30 N SER A 4 5.661 -13.716 -0.817 1.00 0.00 N ATOM 31 CA SER A 4 4.240 -13.721 -1.155 1.00 0.00 C ATOM 32 C SER A 4 3.449 -12.544 -0.540 1.00 0.00 C ATOM 33 O SER A 4 2.216 -12.574 -0.508 1.00 0.00 O ATOM 34 CB SER A 4 3.683 -15.102 -0.775 1.00 0.00 C ATOM 35 OG SER A 4 4.207 -15.551 0.469 1.00 0.00 O ATOM 0 H SER A 4 5.909 -14.472 -0.179 1.00 0.00 H new ATOM 0 HA SER A 4 4.119 -13.558 -2.226 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.596 -15.053 -0.717 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.929 -15.822 -1.556 1.00 0.00 H new ATOM 0 HG SER A 4 3.832 -16.431 0.683 1.00 0.00 H new ATOM 41 N ASN A 5 4.127 -11.498 -0.056 1.00 0.00 N ATOM 42 CA ASN A 5 3.546 -10.264 0.444 1.00 0.00 C ATOM 43 C ASN A 5 4.323 -9.091 -0.157 1.00 0.00 C ATOM 44 O ASN A 5 5.554 -9.167 -0.234 1.00 0.00 O ATOM 45 CB ASN A 5 3.633 -10.262 1.970 1.00 0.00 C ATOM 46 CG ASN A 5 2.958 -9.040 2.569 1.00 0.00 C ATOM 47 OD1 ASN A 5 1.754 -8.849 2.435 1.00 0.00 O ATOM 48 ND2 ASN A 5 3.700 -8.198 3.256 1.00 0.00 N ATOM 0 H ASN A 5 5.146 -11.497 -0.003 1.00 0.00 H new ATOM 0 HA ASN A 5 2.497 -10.175 0.160 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.166 -11.165 2.362 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.679 -10.286 2.275 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.275 -7.376 3.684 1.00 0.00 H new ATOM 0 HD22 ASN A 5 4.700 -8.368 3.360 1.00 0.00 H new ATOM 55 N PRO A 6 3.666 -8.003 -0.601 1.00 0.00 N ATOM 56 CA PRO A 6 4.336 -6.838 -1.165 1.00 0.00 C ATOM 57 C PRO A 6 4.989 -6.015 -0.043 1.00 0.00 C ATOM 58 O PRO A 6 4.549 -4.921 0.324 1.00 0.00 O ATOM 59 CB PRO A 6 3.262 -6.104 -1.970 1.00 0.00 C ATOM 60 CG PRO A 6 1.979 -6.425 -1.207 1.00 0.00 C ATOM 61 CD PRO A 6 2.223 -7.851 -0.717 1.00 0.00 C ATOM 0 HA PRO A 6 5.165 -7.081 -1.830 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.450 -5.031 -2.009 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.218 -6.458 -3.000 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.818 -5.735 -0.379 1.00 0.00 H new ATOM 0 HG3 PRO A 6 1.100 -6.363 -1.849 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.736 -8.021 0.243 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.811 -8.578 -1.416 1.00 0.00 H new ATOM 69 N ARG A 7 6.051 -6.595 0.511 1.00 0.00 N ATOM 70 CA ARG A 7 7.009 -6.103 1.489 1.00 0.00 C ATOM 71 C ARG A 7 8.367 -6.767 1.253 1.00 0.00 C ATOM 72 O ARG A 7 9.402 -6.152 1.531 1.00 0.00 O ATOM 73 CB ARG A 7 6.467 -6.434 2.881 1.00 0.00 C ATOM 74 CG ARG A 7 7.308 -5.827 4.010 1.00 0.00 C ATOM 75 CD ARG A 7 6.724 -6.110 5.395 1.00 0.00 C ATOM 76 NE ARG A 7 5.364 -5.577 5.559 1.00 0.00 N ATOM 77 CZ ARG A 7 4.757 -5.269 6.709 1.00 0.00 C ATOM 78 NH1 ARG A 7 5.299 -5.561 7.884 1.00 0.00 N ATOM 79 NH2 ARG A 7 3.590 -4.651 6.660 1.00 0.00 N ATOM 0 H ARG A 7 6.288 -7.551 0.245 1.00 0.00 H new ATOM 0 HA ARG A 7 7.145 -5.025 1.398 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.443 -6.070 2.962 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.431 -7.517 3.003 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.321 -6.226 3.958 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.382 -4.749 3.864 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.711 -7.186 5.566 1.00 0.00 H new ATOM 0 HD3 ARG A 7 7.374 -5.675 6.154 1.00 0.00 H new ATOM 0 HE ARG A 7 4.827 -5.426 4.705 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.202 -6.033 7.926 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.812 -5.314 8.746 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.173 -4.420 5.758 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.106 -4.405 7.524 1.00 0.00 H new ATOM 93 N CYS A 8 8.372 -8.002 0.740 1.00 0.00 N ATOM 94 CA CYS A 8 9.567 -8.808 0.526 1.00 0.00 C ATOM 95 C CYS A 8 9.531 -9.455 -0.867 1.00 0.00 C ATOM 96 O CYS A 8 10.246 -10.421 -1.115 1.00 0.00 O ATOM 97 CB CYS A 8 9.729 -9.838 1.668 1.00 0.00 C ATOM 98 SG CYS A 8 8.674 -9.583 3.135 1.00 0.00 S ATOM 0 H CYS A 8 7.516 -8.478 0.455 1.00 0.00 H new ATOM 0 HA CYS A 8 10.450 -8.170 0.552 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.524 -10.830 1.266 1.00 0.00 H new ATOM 0 HB3 CYS A 8 10.771 -9.833 1.989 1.00 0.00 H new ATOM 103 N ALA A 9 8.683 -8.958 -1.775 1.00 0.00 N ATOM 104 CA ALA A 9 8.437 -9.521 -3.100 1.00 0.00 C ATOM 105 C ALA A 9 9.626 -9.396 -4.074 1.00 0.00 C ATOM 106 O ALA A 9 9.545 -9.879 -5.206 1.00 0.00 O ATOM 107 CB ALA A 9 7.171 -8.876 -3.671 1.00 0.00 C ATOM 0 H ALA A 9 8.130 -8.120 -1.596 1.00 0.00 H new ATOM 0 HA ALA A 9 8.301 -10.596 -2.982 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.970 -9.284 -4.662 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.327 -9.087 -3.014 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.313 -7.798 -3.745 1.00 0.00 H new ATOM 113 N TRP A 10 10.724 -8.744 -3.687 1.00 0.00 N ATOM 114 CA TRP A 10 12.031 -8.913 -4.297 1.00 0.00 C ATOM 115 C TRP A 10 12.530 -10.341 -4.079 1.00 0.00 C ATOM 116 O TRP A 10 12.863 -11.048 -5.034 1.00 0.00 O ATOM 117 CB TRP A 10 12.995 -7.916 -3.647 1.00 0.00 C ATOM 118 CG TRP A 10 13.088 -6.567 -4.276 1.00 0.00 C ATOM 119 CD1 TRP A 10 12.187 -5.995 -5.104 1.00 0.00 C ATOM 120 CD2 TRP A 10 14.225 -5.665 -4.232 1.00 0.00 C ATOM 121 NE1 TRP A 10 12.717 -4.827 -5.616 1.00 0.00 N ATOM 122 CE2 TRP A 10 13.982 -4.584 -5.124 1.00 0.00 C ATOM 123 CE3 TRP A 10 15.455 -5.680 -3.544 1.00 0.00 C ATOM 124 CZ2 TRP A 10 14.935 -3.581 -5.352 1.00 0.00 C ATOM 125 CZ3 TRP A 10 16.418 -4.680 -3.763 1.00 0.00 C ATOM 126 CH2 TRP A 10 16.166 -3.641 -4.677 1.00 0.00 C ATOM 0 H TRP A 10 10.722 -8.069 -2.922 1.00 0.00 H new ATOM 0 HA TRP A 10 11.970 -8.731 -5.370 1.00 0.00 H new ATOM 0 HB2 TRP A 10 12.699 -7.786 -2.606 1.00 0.00 H new ATOM 0 HB3 TRP A 10 13.991 -8.359 -3.643 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.207 -6.389 -5.330 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.233 -4.219 -6.276 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.660 -6.471 -2.838 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 14.726 -2.773 -6.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 17.355 -4.709 -3.227 1.00 0.00 H new ATOM 0 HH2 TRP A 10 16.919 -2.889 -4.860 1.00 0.00 H new ATOM 137 N ARG A 11 12.569 -10.767 -2.816 1.00 0.00 N ATOM 138 CA ARG A 11 12.964 -12.085 -2.356 1.00 0.00 C ATOM 139 C ARG A 11 12.681 -12.124 -0.861 1.00 0.00 C ATOM 140 O ARG A 11 12.966 -11.155 -0.147 1.00 0.00 O ATOM 141 CB ARG A 11 14.469 -12.350 -2.571 1.00 0.00 C ATOM 142 CG ARG A 11 14.721 -13.864 -2.590 1.00 0.00 C ATOM 143 CD ARG A 11 16.195 -14.219 -2.399 1.00 0.00 C ATOM 144 NE ARG A 11 16.344 -15.664 -2.165 1.00 0.00 N ATOM 145 CZ ARG A 11 17.416 -16.268 -1.642 1.00 0.00 C ATOM 146 NH1 ARG A 11 18.523 -15.585 -1.389 1.00 0.00 N ATOM 147 NH2 ARG A 11 17.375 -17.565 -1.371 1.00 0.00 N ATOM 0 H ARG A 11 12.307 -10.156 -2.043 1.00 0.00 H new ATOM 0 HA ARG A 11 12.414 -12.842 -2.915 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.798 -11.903 -3.509 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.049 -11.883 -1.775 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.133 -14.336 -1.803 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.373 -14.274 -3.538 1.00 0.00 H new ATOM 0 HD2 ARG A 11 16.764 -13.926 -3.281 1.00 0.00 H new ATOM 0 HD3 ARG A 11 16.604 -13.663 -1.556 1.00 0.00 H new ATOM 0 HE ARG A 11 15.558 -16.259 -2.426 1.00 0.00 H new ATOM 0 HH11 ARG A 11 18.564 -14.587 -1.593 1.00 0.00 H new ATOM 0 HH12 ARG A 11 19.334 -16.058 -0.990 1.00 0.00 H new ATOM 0 HH21 ARG A 11 16.527 -18.099 -1.562 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.191 -18.029 -0.972 1.00 0.00 H new ATOM 161 N CYS A 12 12.143 -13.246 -0.399 1.00 0.00 N ATOM 162 CA CYS A 12 12.113 -13.606 1.002 1.00 0.00 C ATOM 163 C CYS A 12 13.558 -13.843 1.448 1.00 0.00 C ATOM 164 O CYS A 12 14.412 -14.277 0.680 1.00 0.00 O ATOM 165 CB CYS A 12 11.245 -14.860 1.209 1.00 0.00 C ATOM 166 SG CYS A 12 10.937 -15.889 -0.261 1.00 0.00 S ATOM 0 H CYS A 12 11.708 -13.941 -1.005 1.00 0.00 H new ATOM 0 HA CYS A 12 11.670 -12.810 1.601 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.721 -15.482 1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.283 -14.545 1.613 1.00 0.00 H new