USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 hydrogens (2 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 1 GLY N :NH3+ -130:sc= 0.111 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.104 USER MOD Single : A 5 ASN : amide:sc= -0.275 K(o=-0.28,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.571 -16.403 6.343 1.00 0.00 N ATOM 2 CA GLY A 1 6.057 -16.187 4.974 1.00 0.00 C ATOM 3 C GLY A 1 6.451 -14.734 4.755 1.00 0.00 C ATOM 4 O GLY A 1 6.310 -13.896 5.655 1.00 0.00 O ATOM 0 H1 GLY A 1 6.061 -17.219 6.761 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.759 -15.556 6.916 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.548 -16.587 6.323 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.915 -16.832 4.783 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.282 -16.468 4.261 1.00 0.00 H new ATOM 10 N CYS A 2 6.947 -14.418 3.557 1.00 0.00 N ATOM 11 CA CYS A 2 7.037 -13.054 3.051 1.00 0.00 C ATOM 12 C CYS A 2 6.977 -12.979 1.522 1.00 0.00 C ATOM 13 O CYS A 2 6.647 -11.924 1.000 1.00 0.00 O ATOM 14 CB CYS A 2 8.307 -12.358 3.551 1.00 0.00 C ATOM 15 SG CYS A 2 8.083 -10.580 3.808 1.00 0.00 S ATOM 0 H CYS A 2 7.302 -15.116 2.904 1.00 0.00 H new ATOM 0 HA CYS A 2 6.162 -12.534 3.441 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.622 -12.818 4.487 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.110 -12.517 2.831 1.00 0.00 H new ATOM 20 N CYS A 3 7.235 -14.053 0.773 1.00 0.00 N ATOM 21 CA CYS A 3 7.162 -14.009 -0.689 1.00 0.00 C ATOM 22 C CYS A 3 5.734 -13.710 -1.181 1.00 0.00 C ATOM 23 O CYS A 3 5.556 -13.143 -2.259 1.00 0.00 O ATOM 24 CB CYS A 3 7.698 -15.329 -1.244 1.00 0.00 C ATOM 25 SG CYS A 3 7.673 -15.490 -3.044 1.00 0.00 S ATOM 0 H CYS A 3 7.496 -14.963 1.154 1.00 0.00 H new ATOM 0 HA CYS A 3 7.779 -13.190 -1.059 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.725 -15.456 -0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.115 -16.145 -0.816 1.00 0.00 H new ATOM 30 N SER A 4 4.715 -14.047 -0.395 1.00 0.00 N ATOM 31 CA SER A 4 3.315 -13.678 -0.593 1.00 0.00 C ATOM 32 C SER A 4 2.944 -12.303 0.006 1.00 0.00 C ATOM 33 O SER A 4 1.775 -11.910 -0.023 1.00 0.00 O ATOM 34 CB SER A 4 2.458 -14.826 -0.032 1.00 0.00 C ATOM 35 OG SER A 4 3.053 -15.400 1.128 1.00 0.00 O ATOM 0 H SER A 4 4.850 -14.615 0.442 1.00 0.00 H new ATOM 0 HA SER A 4 3.122 -13.548 -1.658 1.00 0.00 H new ATOM 0 HB2 SER A 4 1.464 -14.453 0.214 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.331 -15.594 -0.795 1.00 0.00 H new ATOM 0 HG SER A 4 2.485 -16.125 1.462 1.00 0.00 H new ATOM 41 N ASN A 5 3.897 -11.576 0.600 1.00 0.00 N ATOM 42 CA ASN A 5 3.690 -10.280 1.242 1.00 0.00 C ATOM 43 C ASN A 5 4.210 -9.178 0.308 1.00 0.00 C ATOM 44 O ASN A 5 5.387 -9.227 -0.073 1.00 0.00 O ATOM 45 CB ASN A 5 4.423 -10.245 2.591 1.00 0.00 C ATOM 46 CG ASN A 5 4.108 -9.007 3.422 1.00 0.00 C ATOM 47 OD1 ASN A 5 4.049 -7.886 2.927 1.00 0.00 O ATOM 48 ND2 ASN A 5 3.906 -9.186 4.712 1.00 0.00 N ATOM 0 H ASN A 5 4.867 -11.888 0.647 1.00 0.00 H new ATOM 0 HA ASN A 5 2.629 -10.118 1.430 1.00 0.00 H new ATOM 0 HB2 ASN A 5 4.157 -11.134 3.163 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.497 -10.290 2.413 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.698 -8.387 5.311 1.00 0.00 H new ATOM 0 HD22 ASN A 5 3.958 -10.123 5.111 1.00 0.00 H new ATOM 55 N PRO A 6 3.399 -8.163 -0.044 1.00 0.00 N ATOM 56 CA PRO A 6 3.750 -7.093 -0.981 1.00 0.00 C ATOM 57 C PRO A 6 4.721 -6.059 -0.382 1.00 0.00 C ATOM 58 O PRO A 6 4.595 -4.857 -0.624 1.00 0.00 O ATOM 59 CB PRO A 6 2.399 -6.517 -1.417 1.00 0.00 C ATOM 60 CG PRO A 6 1.542 -6.673 -0.167 1.00 0.00 C ATOM 61 CD PRO A 6 2.025 -8.000 0.405 1.00 0.00 C ATOM 0 HA PRO A 6 4.315 -7.458 -1.838 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.484 -5.474 -1.721 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.982 -7.062 -2.263 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.693 -5.851 0.533 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.479 -6.698 -0.405 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.970 -7.997 1.494 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.402 -8.823 0.056 1.00 0.00 H new ATOM 69 N ARG A 7 5.689 -6.504 0.418 1.00 0.00 N ATOM 70 CA ARG A 7 6.798 -5.728 0.960 1.00 0.00 C ATOM 71 C ARG A 7 8.133 -6.449 0.706 1.00 0.00 C ATOM 72 O ARG A 7 9.178 -5.968 1.154 1.00 0.00 O ATOM 73 CB ARG A 7 6.502 -5.468 2.452 1.00 0.00 C ATOM 74 CG ARG A 7 7.423 -4.426 3.105 1.00 0.00 C ATOM 75 CD ARG A 7 6.940 -3.959 4.487 1.00 0.00 C ATOM 76 NE ARG A 7 5.653 -3.242 4.442 1.00 0.00 N ATOM 77 CZ ARG A 7 5.434 -2.010 3.966 1.00 0.00 C ATOM 78 NH1 ARG A 7 6.428 -1.264 3.501 1.00 0.00 N ATOM 79 NH2 ARG A 7 4.205 -1.511 3.955 1.00 0.00 N ATOM 0 H ARG A 7 5.719 -7.477 0.722 1.00 0.00 H new ATOM 0 HA ARG A 7 6.896 -4.764 0.462 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.468 -5.137 2.553 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.591 -6.407 2.997 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.423 -4.848 3.202 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.504 -3.561 2.446 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.843 -4.825 5.142 1.00 0.00 H new ATOM 0 HD3 ARG A 7 7.695 -3.308 4.928 1.00 0.00 H new ATOM 0 HE ARG A 7 4.842 -3.738 4.813 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.381 -1.627 3.502 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.239 -0.328 3.143 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.426 -2.066 4.309 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.039 -0.572 3.592 1.00 0.00 H new ATOM 93 N CYS A 8 8.129 -7.592 0.006 1.00 0.00 N ATOM 94 CA CYS A 8 9.203 -8.582 0.065 1.00 0.00 C ATOM 95 C CYS A 8 9.665 -9.106 -1.294 1.00 0.00 C ATOM 96 O CYS A 8 10.510 -10.005 -1.351 1.00 0.00 O ATOM 97 CB CYS A 8 8.746 -9.720 0.988 1.00 0.00 C ATOM 98 SG CYS A 8 9.488 -9.701 2.635 1.00 0.00 S ATOM 0 H CYS A 8 7.370 -7.854 -0.623 1.00 0.00 H new ATOM 0 HA CYS A 8 10.089 -8.088 0.464 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.662 -9.672 1.092 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.978 -10.672 0.511 1.00 0.00 H new ATOM 103 N ALA A 9 9.193 -8.494 -2.380 1.00 0.00 N ATOM 104 CA ALA A 9 9.487 -8.902 -3.756 1.00 0.00 C ATOM 105 C ALA A 9 10.980 -8.855 -4.105 1.00 0.00 C ATOM 106 O ALA A 9 11.393 -9.437 -5.111 1.00 0.00 O ATOM 107 CB ALA A 9 8.723 -8.021 -4.750 1.00 0.00 C ATOM 0 H ALA A 9 8.580 -7.680 -2.327 1.00 0.00 H new ATOM 0 HA ALA A 9 9.165 -9.941 -3.830 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.953 -8.337 -5.768 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.652 -8.117 -4.573 1.00 0.00 H new ATOM 0 HB3 ALA A 9 9.020 -6.981 -4.618 1.00 0.00 H new ATOM 113 N TRP A 10 11.807 -8.214 -3.276 1.00 0.00 N ATOM 114 CA TRP A 10 13.251 -8.208 -3.369 1.00 0.00 C ATOM 115 C TRP A 10 13.847 -9.615 -3.416 1.00 0.00 C ATOM 116 O TRP A 10 14.895 -9.768 -4.034 1.00 0.00 O ATOM 117 CB TRP A 10 13.787 -7.458 -2.148 1.00 0.00 C ATOM 118 CG TRP A 10 13.944 -5.973 -2.245 1.00 0.00 C ATOM 119 CD1 TRP A 10 13.513 -5.183 -3.253 1.00 0.00 C ATOM 120 CD2 TRP A 10 14.616 -5.085 -1.301 1.00 0.00 C ATOM 121 NE1 TRP A 10 13.914 -3.888 -3.016 1.00 0.00 N ATOM 122 CE2 TRP A 10 14.558 -3.756 -1.810 1.00 0.00 C ATOM 123 CE3 TRP A 10 15.267 -5.266 -0.062 1.00 0.00 C ATOM 124 CZ2 TRP A 10 15.095 -2.660 -1.122 1.00 0.00 C ATOM 125 CZ3 TRP A 10 15.815 -4.172 0.635 1.00 0.00 C ATOM 126 CH2 TRP A 10 15.729 -2.870 0.111 1.00 0.00 C ATOM 0 H TRP A 10 11.463 -7.663 -2.490 1.00 0.00 H new ATOM 0 HA TRP A 10 13.540 -7.721 -4.301 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.123 -7.669 -1.310 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.760 -7.880 -1.898 1.00 0.00 H new ATOM 0 HD1 TRP A 10 12.944 -5.515 -4.109 1.00 0.00 H new ATOM 0 HE1 TRP A 10 13.752 -3.115 -3.662 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.346 -6.258 0.358 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 15.022 -1.665 -1.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 16.307 -4.335 1.583 1.00 0.00 H new ATOM 0 HH2 TRP A 10 16.149 -2.037 0.655 1.00 0.00 H new ATOM 137 N ARG A 11 13.183 -10.648 -2.883 1.00 0.00 N ATOM 138 CA ARG A 11 13.681 -12.024 -2.798 1.00 0.00 C ATOM 139 C ARG A 11 12.517 -12.859 -2.281 1.00 0.00 C ATOM 140 O ARG A 11 12.055 -12.645 -1.160 1.00 0.00 O ATOM 141 CB ARG A 11 14.867 -12.154 -1.797 1.00 0.00 C ATOM 142 CG ARG A 11 16.169 -12.731 -2.385 1.00 0.00 C ATOM 143 CD ARG A 11 16.862 -11.703 -3.277 1.00 0.00 C ATOM 144 NE ARG A 11 18.264 -11.995 -3.595 1.00 0.00 N ATOM 145 CZ ARG A 11 19.056 -11.128 -4.246 1.00 0.00 C ATOM 146 NH1 ARG A 11 18.628 -9.906 -4.559 1.00 0.00 N ATOM 147 NH2 ARG A 11 20.281 -11.485 -4.594 1.00 0.00 N ATOM 0 H ARG A 11 12.250 -10.543 -2.485 1.00 0.00 H new ATOM 0 HA ARG A 11 14.043 -12.348 -3.774 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.081 -11.168 -1.384 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.552 -12.786 -0.967 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.838 -13.028 -1.577 1.00 0.00 H new ATOM 0 HG3 ARG A 11 15.947 -13.629 -2.962 1.00 0.00 H new ATOM 0 HD2 ARG A 11 16.304 -11.621 -4.210 1.00 0.00 H new ATOM 0 HD3 ARG A 11 16.812 -10.730 -2.789 1.00 0.00 H new ATOM 0 HE ARG A 11 18.653 -12.894 -3.310 1.00 0.00 H new ATOM 0 HH11 ARG A 11 17.684 -9.615 -4.304 1.00 0.00 H new ATOM 0 HH12 ARG A 11 19.244 -9.261 -5.054 1.00 0.00 H new ATOM 0 HH21 ARG A 11 20.624 -12.419 -4.368 1.00 0.00 H new ATOM 0 HH22 ARG A 11 20.883 -10.827 -5.089 1.00 0.00 H new ATOM 161 N CYS A 12 12.029 -13.791 -3.097 1.00 0.00 N ATOM 162 CA CYS A 12 11.248 -14.913 -2.596 1.00 0.00 C ATOM 163 C CYS A 12 12.228 -15.846 -1.859 1.00 0.00 C ATOM 164 O CYS A 12 13.444 -15.731 -2.021 1.00 0.00 O ATOM 165 CB CYS A 12 10.584 -15.608 -3.792 1.00 0.00 C ATOM 166 SG CYS A 12 9.219 -16.744 -3.444 1.00 0.00 S ATOM 0 H CYS A 12 12.162 -13.789 -4.108 1.00 0.00 H new ATOM 0 HA CYS A 12 10.460 -14.606 -1.908 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.216 -14.836 -4.468 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.354 -16.162 -4.330 1.00 0.00 H new HETATM 171 N NH2 A 13 11.768 -16.806 -1.077 1.00 0.00 N TER 174 NH2 A 13