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= 0.119 USER MOD Single : A 5 ASN : amide:sc= -0.313 K(o=-0.31,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 7.197 -13.682 3.142 1.00 0.00 N ATOM 11 CA CYS A 2 7.772 -12.693 2.226 1.00 0.00 C ATOM 12 C CYS A 2 7.413 -12.931 0.751 1.00 0.00 C ATOM 13 O CYS A 2 6.900 -11.997 0.141 1.00 0.00 O ATOM 14 CB CYS A 2 9.259 -12.407 2.478 1.00 0.00 C ATOM 15 SG CYS A 2 9.579 -11.060 3.656 1.00 0.00 S ATOM 0 HA CYS A 2 7.273 -11.756 2.475 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.733 -13.316 2.848 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.735 -12.163 1.528 1.00 0.00 H new ATOM 20 N CYS A 3 7.511 -14.158 0.214 1.00 0.00 N ATOM 21 CA CYS A 3 7.060 -14.462 -1.150 1.00 0.00 C ATOM 22 C CYS A 3 5.606 -14.038 -1.398 1.00 0.00 C ATOM 23 O CYS A 3 5.263 -13.699 -2.529 1.00 0.00 O ATOM 24 CB CYS A 3 7.127 -15.972 -1.432 1.00 0.00 C ATOM 25 SG CYS A 3 8.706 -16.688 -1.929 1.00 0.00 S ATOM 0 H CYS A 3 7.902 -14.959 0.710 1.00 0.00 H new ATOM 0 HA CYS A 3 7.729 -13.903 -1.804 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.796 -16.492 -0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.401 -16.195 -2.214 1.00 0.00 H new ATOM 30 N SER A 4 4.744 -14.110 -0.384 1.00 0.00 N ATOM 31 CA SER A 4 3.340 -13.726 -0.422 1.00 0.00 C ATOM 32 C SER A 4 3.084 -12.237 -0.139 1.00 0.00 C ATOM 33 O SER A 4 1.956 -11.763 -0.311 1.00 0.00 O ATOM 34 CB SER A 4 2.575 -14.629 0.561 1.00 0.00 C ATOM 35 OG SER A 4 3.408 -15.330 1.490 1.00 0.00 O ATOM 0 H SER A 4 5.025 -14.457 0.533 1.00 0.00 H new ATOM 0 HA SER A 4 2.979 -13.868 -1.441 1.00 0.00 H new ATOM 0 HB2 SER A 4 1.864 -14.019 1.118 1.00 0.00 H new ATOM 0 HB3 SER A 4 1.995 -15.355 -0.008 1.00 0.00 H new ATOM 0 HG SER A 4 2.850 -15.879 2.080 1.00 0.00 H new ATOM 41 N ASN A 5 4.090 -11.518 0.357 1.00 0.00 N ATOM 42 CA ASN A 5 3.943 -10.219 1.007 1.00 0.00 C ATOM 43 C ASN A 5 4.434 -9.099 0.089 1.00 0.00 C ATOM 44 O ASN A 5 5.620 -9.102 -0.268 1.00 0.00 O ATOM 45 CB ASN A 5 4.711 -10.215 2.334 1.00 0.00 C ATOM 46 CG ASN A 5 4.457 -8.976 3.188 1.00 0.00 C ATOM 47 OD1 ASN A 5 3.738 -8.062 2.809 1.00 0.00 O ATOM 48 ND2 ASN A 5 5.008 -8.923 4.385 1.00 0.00 N ATOM 0 H ASN A 5 5.059 -11.834 0.316 1.00 0.00 H new ATOM 0 HA ASN A 5 2.887 -10.042 1.213 1.00 0.00 H new ATOM 0 HB2 ASN A 5 4.436 -11.101 2.905 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.778 -10.289 2.126 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.834 -8.122 4.991 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.608 -9.683 4.704 1.00 0.00 H new ATOM 55 N PRO A 6 3.586 -8.132 -0.299 1.00 0.00 N ATOM 56 CA PRO A 6 3.969 -6.971 -1.098 1.00 0.00 C ATOM 57 C PRO A 6 4.763 -5.959 -0.245 1.00 0.00 C ATOM 58 O PRO A 6 4.400 -4.786 -0.110 1.00 0.00 O ATOM 59 CB PRO A 6 2.644 -6.437 -1.656 1.00 0.00 C ATOM 60 CG PRO A 6 1.621 -6.797 -0.584 1.00 0.00 C ATOM 61 CD PRO A 6 2.168 -8.084 0.025 1.00 0.00 C ATOM 0 HA PRO A 6 4.650 -7.203 -1.917 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.686 -5.361 -1.822 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.399 -6.898 -2.613 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.530 -6.008 0.163 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.630 -6.947 -1.012 1.00 0.00 H new ATOM 0 HD2 PRO A 6 2.017 -8.096 1.104 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.649 -8.954 -0.379 1.00 0.00 H new ATOM 69 N ARG A 7 5.854 -6.425 0.366 1.00 0.00 N ATOM 70 CA ARG A 7 6.735 -5.707 1.279 1.00 0.00 C ATOM 71 C ARG A 7 8.187 -6.166 1.132 1.00 0.00 C ATOM 72 O ARG A 7 9.091 -5.413 1.510 1.00 0.00 O ATOM 73 CB ARG A 7 6.224 -5.962 2.706 1.00 0.00 C ATOM 74 CG ARG A 7 6.861 -5.056 3.764 1.00 0.00 C ATOM 75 CD ARG A 7 5.999 -4.985 5.033 1.00 0.00 C ATOM 76 NE ARG A 7 4.831 -4.106 4.846 1.00 0.00 N ATOM 77 CZ ARG A 7 4.266 -3.306 5.758 1.00 0.00 C ATOM 78 NH1 ARG A 7 4.637 -3.372 7.036 1.00 0.00 N ATOM 79 NH2 ARG A 7 3.341 -2.434 5.381 1.00 0.00 N ATOM 0 H ARG A 7 6.165 -7.386 0.222 1.00 0.00 H new ATOM 0 HA ARG A 7 6.721 -4.641 1.050 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.143 -5.822 2.725 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.415 -7.002 2.970 1.00 0.00 H new ATOM 0 HG2 ARG A 7 7.853 -5.431 4.017 1.00 0.00 H new ATOM 0 HG3 ARG A 7 6.993 -4.054 3.355 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.662 -5.986 5.302 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.602 -4.618 5.863 1.00 0.00 H new ATOM 0 HE ARG A 7 4.406 -4.108 3.919 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.356 -4.035 7.325 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.202 -2.759 7.726 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.064 -2.376 4.401 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.906 -1.821 6.071 1.00 0.00 H new ATOM 93 N CYS A 8 8.430 -7.375 0.608 1.00 0.00 N ATOM 94 CA CYS A 8 9.763 -7.946 0.453 1.00 0.00 C ATOM 95 C CYS A 8 9.918 -8.646 -0.903 1.00 0.00 C ATOM 96 O CYS A 8 10.831 -9.451 -1.053 1.00 0.00 O ATOM 97 CB CYS A 8 10.080 -8.940 1.599 1.00 0.00 C ATOM 98 SG CYS A 8 8.786 -9.382 2.790 1.00 0.00 S ATOM 0 H CYS A 8 7.688 -7.990 0.276 1.00 0.00 H new ATOM 0 HA CYS A 8 10.474 -7.121 0.498 1.00 0.00 H new ATOM 0 HB2 CYS A 8 10.430 -9.865 1.140 1.00 0.00 H new ATOM 0 HB3 CYS A 8 10.916 -8.529 2.165 1.00 0.00 H new ATOM 103 N ALA A 9 9.034 -8.411 -1.875 1.00 0.00 N ATOM 104 CA ALA A 9 8.817 -9.284 -3.038 1.00 0.00 C ATOM 105 C ALA A 9 10.060 -9.568 -3.910 1.00 0.00 C ATOM 106 O ALA A 9 10.073 -10.536 -4.675 1.00 0.00 O ATOM 107 CB ALA A 9 7.690 -8.713 -3.897 1.00 0.00 C ATOM 0 H ALA A 9 8.432 -7.588 -1.878 1.00 0.00 H new ATOM 0 HA ALA A 9 8.551 -10.256 -2.622 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.527 -9.359 -4.760 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.775 -8.658 -3.307 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.962 -7.714 -4.238 1.00 0.00 H new ATOM 113 N TRP A 10 11.120 -8.775 -3.794 1.00 0.00 N ATOM 114 CA TRP A 10 12.447 -9.066 -4.290 1.00 0.00 C ATOM 115 C TRP A 10 13.038 -10.343 -3.684 1.00 0.00 C ATOM 116 O TRP A 10 13.491 -11.222 -4.417 1.00 0.00 O ATOM 117 CB TRP A 10 13.305 -7.836 -3.991 1.00 0.00 C ATOM 118 CG TRP A 10 13.153 -6.663 -4.910 1.00 0.00 C ATOM 119 CD1 TRP A 10 12.341 -6.597 -5.986 1.00 0.00 C ATOM 120 CD2 TRP A 10 13.815 -5.365 -4.840 1.00 0.00 C ATOM 121 NE1 TRP A 10 12.536 -5.405 -6.646 1.00 0.00 N ATOM 122 CE2 TRP A 10 13.424 -4.597 -5.976 1.00 0.00 C ATOM 123 CE3 TRP A 10 14.691 -4.745 -3.922 1.00 0.00 C ATOM 124 CZ2 TRP A 10 13.896 -3.297 -6.203 1.00 0.00 C ATOM 125 CZ3 TRP A 10 15.156 -3.434 -4.126 1.00 0.00 C ATOM 126 CH2 TRP A 10 14.770 -2.715 -5.270 1.00 0.00 C ATOM 0 H TRP A 10 11.067 -7.869 -3.328 1.00 0.00 H new ATOM 0 HA TRP A 10 12.413 -9.263 -5.361 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.080 -7.504 -2.977 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.351 -8.142 -4.002 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.643 -7.365 -6.285 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.079 -5.153 -7.522 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.010 -5.289 -3.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 13.592 -2.750 -7.083 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 15.813 -2.977 -3.400 1.00 0.00 H new ATOM 0 HH2 TRP A 10 15.145 -1.715 -5.432 1.00 0.00 H new ATOM 137 N ARG A 11 13.060 -10.422 -2.357 1.00 0.00 N ATOM 138 CA ARG A 11 13.575 -11.517 -1.540 1.00 0.00 C ATOM 139 C ARG A 11 12.748 -12.797 -1.706 1.00 0.00 C ATOM 140 O ARG A 11 11.987 -12.939 -2.663 1.00 0.00 O ATOM 141 CB ARG A 11 13.591 -11.070 -0.069 1.00 0.00 C ATOM 142 CG ARG A 11 14.266 -9.719 0.192 1.00 0.00 C ATOM 143 CD ARG A 11 14.237 -9.526 1.703 1.00 0.00 C ATOM 144 NE ARG A 11 14.579 -8.165 2.115 1.00 0.00 N ATOM 145 CZ ARG A 11 14.314 -7.686 3.335 1.00 0.00 C ATOM 146 NH1 ARG A 11 13.657 -8.427 4.228 1.00 0.00 N ATOM 147 NH2 ARG A 11 14.700 -6.463 3.656 1.00 0.00 N ATOM 0 H ARG A 11 12.691 -9.666 -1.781 1.00 0.00 H new ATOM 0 HA ARG A 11 14.586 -11.753 -1.871 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.563 -11.021 0.291 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.099 -11.833 0.521 1.00 0.00 H new ATOM 0 HG2 ARG A 11 15.289 -9.714 -0.183 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.736 -8.913 -0.316 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.243 -9.773 2.076 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.934 -10.225 2.166 1.00 0.00 H new ATOM 0 HE ARG A 11 15.040 -7.554 1.441 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.351 -9.369 3.983 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.460 -8.052 5.156 1.00 0.00 H new ATOM 0 HH21 ARG A 11 15.197 -5.890 2.974 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.500 -6.093 4.585 1.00 0.00 H new ATOM 161 N CYS A 12 12.899 -13.729 -0.762 1.00 0.00 N ATOM 162 CA CYS A 12 12.239 -15.021 -0.631 1.00 0.00 C ATOM 163 C CYS A 12 12.808 -16.000 -1.657 1.00 0.00 C ATOM 164 O CYS A 12 13.178 -17.121 -1.316 1.00 0.00 O ATOM 165 CB CYS A 12 10.720 -14.902 -0.690 1.00 0.00 C ATOM 166 SG CYS A 12 9.894 -16.454 -0.313 1.00 0.00 S ATOM 0 H CYS A 12 13.554 -13.577 0.005 1.00 0.00 H new ATOM 0 HA CYS A 12 12.450 -15.423 0.360 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.391 -14.138 0.014 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.423 -14.568 -1.684 1.00 0.00 H new