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= 0.068 USER MOD Single : A 5 ASN : amide:sc= -0.959 X(o=-0.96,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 6.514 -12.947 3.568 1.00 0.00 N ATOM 11 CA CYS A 2 7.553 -12.211 2.855 1.00 0.00 C ATOM 12 C CYS A 2 7.430 -12.215 1.329 1.00 0.00 C ATOM 13 O CYS A 2 6.951 -11.221 0.799 1.00 0.00 O ATOM 14 CB CYS A 2 8.971 -12.577 3.338 1.00 0.00 C ATOM 15 SG CYS A 2 9.817 -11.337 4.358 1.00 0.00 S ATOM 0 HA CYS A 2 7.375 -11.171 3.127 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.910 -13.505 3.907 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.589 -12.780 2.463 1.00 0.00 H new ATOM 20 N CYS A 3 7.864 -13.265 0.628 1.00 0.00 N ATOM 21 CA CYS A 3 7.875 -13.321 -0.832 1.00 0.00 C ATOM 22 C CYS A 3 6.458 -13.150 -1.387 1.00 0.00 C ATOM 23 O CYS A 3 6.221 -12.401 -2.331 1.00 0.00 O ATOM 24 CB CYS A 3 8.445 -14.660 -1.325 1.00 0.00 C ATOM 25 SG CYS A 3 9.571 -15.568 -0.237 1.00 0.00 S ATOM 0 H CYS A 3 8.223 -14.113 1.068 1.00 0.00 H new ATOM 0 HA CYS A 3 8.508 -12.508 -1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.604 -15.315 -1.554 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.968 -14.473 -2.263 1.00 0.00 H new ATOM 30 N SER A 4 5.499 -13.834 -0.765 1.00 0.00 N ATOM 31 CA SER A 4 4.080 -13.826 -1.088 1.00 0.00 C ATOM 32 C SER A 4 3.379 -12.561 -0.573 1.00 0.00 C ATOM 33 O SER A 4 2.177 -12.585 -0.301 1.00 0.00 O ATOM 34 CB SER A 4 3.481 -15.112 -0.501 1.00 0.00 C ATOM 35 OG SER A 4 3.908 -15.335 0.836 1.00 0.00 O ATOM 0 H SER A 4 5.709 -14.444 0.025 1.00 0.00 H new ATOM 0 HA SER A 4 3.933 -13.804 -2.168 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.393 -15.051 -0.529 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.769 -15.962 -1.120 1.00 0.00 H new ATOM 0 HG SER A 4 3.504 -16.161 1.175 1.00 0.00 H new ATOM 41 N ASN A 5 4.112 -11.472 -0.326 1.00 0.00 N ATOM 42 CA ASN A 5 3.591 -10.271 0.309 1.00 0.00 C ATOM 43 C ASN A 5 4.309 -9.047 -0.256 1.00 0.00 C ATOM 44 O ASN A 5 5.518 -9.120 -0.461 1.00 0.00 O ATOM 45 CB ASN A 5 3.851 -10.391 1.813 1.00 0.00 C ATOM 46 CG ASN A 5 2.978 -9.449 2.609 1.00 0.00 C ATOM 47 OD1 ASN A 5 3.390 -8.348 2.946 1.00 0.00 O ATOM 48 ND2 ASN A 5 1.772 -9.874 2.958 1.00 0.00 N ATOM 0 H ASN A 5 5.101 -11.405 -0.568 1.00 0.00 H new ATOM 0 HA ASN A 5 2.523 -10.161 0.121 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.666 -11.416 2.133 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.900 -10.177 2.019 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.164 -9.278 3.520 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.452 -10.797 2.664 1.00 0.00 H new ATOM 55 N PRO A 6 3.655 -7.890 -0.445 1.00 0.00 N ATOM 56 CA PRO A 6 4.264 -6.721 -1.086 1.00 0.00 C ATOM 57 C PRO A 6 5.295 -5.986 -0.214 1.00 0.00 C ATOM 58 O PRO A 6 5.629 -4.825 -0.467 1.00 0.00 O ATOM 59 CB PRO A 6 3.083 -5.842 -1.511 1.00 0.00 C ATOM 60 CG PRO A 6 2.003 -6.169 -0.484 1.00 0.00 C ATOM 61 CD PRO A 6 2.247 -7.645 -0.181 1.00 0.00 C ATOM 0 HA PRO A 6 4.870 -7.020 -1.941 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.345 -4.784 -1.494 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.755 -6.074 -2.525 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.098 -5.553 0.410 1.00 0.00 H new ATOM 0 HG3 PRO A 6 1.003 -6.000 -0.883 1.00 0.00 H new ATOM 0 HD2 PRO A 6 2.000 -7.875 0.856 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.618 -8.279 -0.806 1.00 0.00 H new ATOM 69 N ARG A 7 5.807 -6.665 0.811 1.00 0.00 N ATOM 70 CA ARG A 7 6.916 -6.239 1.641 1.00 0.00 C ATOM 71 C ARG A 7 8.214 -6.768 1.037 1.00 0.00 C ATOM 72 O ARG A 7 8.987 -5.989 0.487 1.00 0.00 O ATOM 73 CB ARG A 7 6.684 -6.651 3.109 1.00 0.00 C ATOM 74 CG ARG A 7 7.452 -5.694 4.026 1.00 0.00 C ATOM 75 CD ARG A 7 7.393 -6.069 5.509 1.00 0.00 C ATOM 76 NE ARG A 7 7.818 -4.925 6.329 1.00 0.00 N ATOM 77 CZ ARG A 7 7.040 -3.911 6.722 1.00 0.00 C ATOM 78 NH1 ARG A 7 5.718 -3.974 6.647 1.00 0.00 N ATOM 79 NH2 ARG A 7 7.586 -2.805 7.204 1.00 0.00 N ATOM 0 H ARG A 7 5.436 -7.572 1.094 1.00 0.00 H new ATOM 0 HA ARG A 7 6.994 -5.152 1.661 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.620 -6.623 3.344 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.019 -7.676 3.269 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.495 -5.664 3.711 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.052 -4.688 3.900 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.379 -6.365 5.779 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.037 -6.926 5.703 1.00 0.00 H new ATOM 0 HE ARG A 7 8.794 -4.903 6.625 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.267 -4.813 6.282 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.151 -3.184 6.955 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.600 -2.726 7.276 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.992 -2.032 7.504 1.00 0.00 H new ATOM 93 N CYS A 8 8.419 -8.086 1.078 1.00 0.00 N ATOM 94 CA CYS A 8 9.666 -8.755 0.701 1.00 0.00 C ATOM 95 C CYS A 8 9.531 -9.447 -0.658 1.00 0.00 C ATOM 96 O CYS A 8 10.218 -10.429 -0.918 1.00 0.00 O ATOM 97 CB CYS A 8 10.155 -9.727 1.792 1.00 0.00 C ATOM 98 SG CYS A 8 9.436 -9.551 3.443 1.00 0.00 S ATOM 0 H CYS A 8 7.698 -8.739 1.385 1.00 0.00 H new ATOM 0 HA CYS A 8 10.431 -7.985 0.605 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.965 -10.744 1.448 1.00 0.00 H new ATOM 0 HB3 CYS A 8 11.236 -9.618 1.881 1.00 0.00 H new ATOM 103 N ALA A 9 8.607 -8.988 -1.505 1.00 0.00 N ATOM 104 CA ALA A 9 8.305 -9.613 -2.785 1.00 0.00 C ATOM 105 C ALA A 9 9.488 -9.691 -3.752 1.00 0.00 C ATOM 106 O ALA A 9 9.405 -10.434 -4.729 1.00 0.00 O ATOM 107 CB ALA A 9 7.147 -8.876 -3.454 1.00 0.00 C ATOM 0 H ALA A 9 8.042 -8.160 -1.314 1.00 0.00 H new ATOM 0 HA ALA A 9 8.039 -10.645 -2.556 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.922 -9.345 -4.412 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.267 -8.922 -2.812 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.424 -7.834 -3.616 1.00 0.00 H new ATOM 113 N TRP A 10 10.578 -8.960 -3.523 1.00 0.00 N ATOM 114 CA TRP A 10 11.775 -9.072 -4.311 1.00 0.00 C ATOM 115 C TRP A 10 12.507 -10.369 -3.949 1.00 0.00 C ATOM 116 O TRP A 10 12.619 -11.271 -4.780 1.00 0.00 O ATOM 117 CB TRP A 10 12.624 -7.828 -4.053 1.00 0.00 C ATOM 118 CG TRP A 10 12.208 -6.528 -4.653 1.00 0.00 C ATOM 119 CD1 TRP A 10 10.954 -6.116 -4.919 1.00 0.00 C ATOM 120 CD2 TRP A 10 13.073 -5.439 -5.063 1.00 0.00 C ATOM 121 NE1 TRP A 10 10.986 -4.850 -5.469 1.00 0.00 N ATOM 122 CE2 TRP A 10 12.278 -4.392 -5.604 1.00 0.00 C ATOM 123 CE3 TRP A 10 14.464 -5.251 -5.027 1.00 0.00 C ATOM 124 CZ2 TRP A 10 12.846 -3.218 -6.118 1.00 0.00 C ATOM 125 CZ3 TRP A 10 15.050 -4.078 -5.531 1.00 0.00 C ATOM 126 CH2 TRP A 10 14.243 -3.067 -6.082 1.00 0.00 C ATOM 0 H TRP A 10 10.642 -8.270 -2.774 1.00 0.00 H new ATOM 0 HA TRP A 10 11.551 -9.123 -5.376 1.00 0.00 H new ATOM 0 HB2 TRP A 10 12.682 -7.688 -2.974 1.00 0.00 H new ATOM 0 HB3 TRP A 10 13.634 -8.042 -4.401 1.00 0.00 H new ATOM 0 HD1 TRP A 10 10.058 -6.689 -4.731 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.158 -4.321 -5.741 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.093 -6.021 -4.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.221 -2.442 -6.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 16.122 -3.953 -5.495 1.00 0.00 H new ATOM 0 HH2 TRP A 10 14.698 -2.172 -6.479 1.00 0.00 H new ATOM 137 N ARG A 11 13.045 -10.473 -2.728 1.00 0.00 N ATOM 138 CA ARG A 11 13.747 -11.668 -2.259 1.00 0.00 C ATOM 139 C ARG A 11 12.815 -12.871 -2.121 1.00 0.00 C ATOM 140 O ARG A 11 11.593 -12.733 -2.140 1.00 0.00 O ATOM 141 CB ARG A 11 14.412 -11.377 -0.906 1.00 0.00 C ATOM 142 CG ARG A 11 15.611 -10.428 -1.041 1.00 0.00 C ATOM 143 CD ARG A 11 16.496 -10.426 0.216 1.00 0.00 C ATOM 144 NE ARG A 11 16.999 -11.773 0.553 1.00 0.00 N ATOM 145 CZ ARG A 11 17.942 -12.474 -0.089 1.00 0.00 C ATOM 146 NH1 ARG A 11 18.590 -11.990 -1.144 1.00 0.00 N ATOM 147 NH2 ARG A 11 18.235 -13.702 0.313 1.00 0.00 N ATOM 0 H ARG A 11 13.004 -9.725 -2.036 1.00 0.00 H new ATOM 0 HA ARG A 11 14.500 -11.919 -3.006 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.678 -10.939 -0.229 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.741 -12.314 -0.456 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.209 -10.722 -1.904 1.00 0.00 H new ATOM 0 HG3 ARG A 11 15.252 -9.417 -1.232 1.00 0.00 H new ATOM 0 HD2 ARG A 11 17.340 -9.754 0.061 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.926 -10.033 1.058 1.00 0.00 H new ATOM 0 HE ARG A 11 16.580 -12.221 1.368 1.00 0.00 H new ATOM 0 HH11 ARG A 11 18.375 -11.055 -1.490 1.00 0.00 H new ATOM 0 HH12 ARG A 11 19.303 -12.554 -1.608 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.743 -14.109 1.108 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.953 -14.240 -0.173 1.00 0.00 H new ATOM 161 N CYS A 12 13.387 -14.062 -1.925 1.00 0.00 N ATOM 162 CA CYS A 12 12.662 -15.178 -1.338 1.00 0.00 C ATOM 163 C CYS A 12 13.678 -16.181 -0.776 1.00 0.00 C ATOM 164 O CYS A 12 13.530 -17.394 -0.916 1.00 0.00 O ATOM 165 CB CYS A 12 11.695 -15.826 -2.343 1.00 0.00 C ATOM 166 SG CYS A 12 10.458 -16.876 -1.530 1.00 0.00 S ATOM 0 H CYS A 12 14.355 -14.273 -2.168 1.00 0.00 H new ATOM 0 HA CYS A 12 12.035 -14.815 -0.524 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.189 -15.046 -2.912 1.00 0.00 H new ATOM 0 HB3 CYS A 12 12.263 -16.423 -3.057 1.00 0.00 H new