USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 3 HIS : no HD1:sc= 0 X(o=0,f=-0.062) USER MOD Single : A 7 ASN : amide:sc= 1.18 K(o=1.2,f=-0.11) USER MOD Single : A 8 LYS NZ :NH3+ -154:sc= 0.689 (180deg=0.318) USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 8.812 2.025 -10.265 1.00 0.00 N ATOM 8 CA CYS A 2 7.481 1.905 -9.663 1.00 0.00 C ATOM 9 C CYS A 2 6.375 2.203 -10.687 1.00 0.00 C ATOM 10 O CYS A 2 6.465 3.176 -11.436 1.00 0.00 O ATOM 11 CB CYS A 2 7.359 2.819 -8.437 1.00 0.00 C ATOM 12 SG CYS A 2 8.666 2.683 -7.181 1.00 0.00 S ATOM 0 HA CYS A 2 7.352 0.874 -9.334 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.328 3.852 -8.785 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.402 2.616 -7.955 1.00 0.00 H new ATOM 17 N HIS A 3 5.335 1.362 -10.693 1.00 0.00 N ATOM 18 CA HIS A 3 4.132 1.454 -11.529 1.00 0.00 C ATOM 19 C HIS A 3 2.852 1.373 -10.674 1.00 0.00 C ATOM 20 O HIS A 3 2.911 1.264 -9.449 1.00 0.00 O ATOM 21 CB HIS A 3 4.164 0.381 -12.637 1.00 0.00 C ATOM 22 CG HIS A 3 4.127 -1.056 -12.162 1.00 0.00 C ATOM 23 ND1 HIS A 3 5.132 -1.713 -11.487 1.00 0.00 N ATOM 24 CD2 HIS A 3 3.127 -1.964 -12.393 1.00 0.00 C ATOM 25 CE1 HIS A 3 4.749 -2.989 -11.325 1.00 0.00 C ATOM 26 NE2 HIS A 3 3.534 -3.186 -11.852 1.00 0.00 N ATOM 0 H HIS A 3 5.309 0.549 -10.077 1.00 0.00 H new ATOM 0 HA HIS A 3 4.120 2.429 -12.017 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.316 0.546 -13.302 1.00 0.00 H new ATOM 0 HB3 HIS A 3 5.067 0.525 -13.230 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.194 -1.770 -12.901 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.339 -3.751 -10.837 1.00 0.00 H new ATOM 0 HE2 HIS A 3 3.007 -4.060 -11.857 1.00 0.00 H new ATOM 34 N TRP A 4 1.683 1.451 -11.320 1.00 0.00 N ATOM 35 CA TRP A 4 0.370 1.456 -10.676 1.00 0.00 C ATOM 36 C TRP A 4 -0.460 0.259 -11.143 1.00 0.00 C ATOM 37 O TRP A 4 -0.627 0.032 -12.340 1.00 0.00 O ATOM 38 CB TRP A 4 -0.346 2.783 -10.966 1.00 0.00 C ATOM 39 CG TRP A 4 0.114 3.957 -10.158 1.00 0.00 C ATOM 40 CD1 TRP A 4 1.032 4.872 -10.535 1.00 0.00 C ATOM 41 CD2 TRP A 4 -0.363 4.384 -8.848 1.00 0.00 C ATOM 42 NE1 TRP A 4 1.169 5.822 -9.540 1.00 0.00 N ATOM 43 CE2 TRP A 4 0.316 5.580 -8.483 1.00 0.00 C ATOM 44 CE3 TRP A 4 -1.345 3.904 -7.961 1.00 0.00 C ATOM 45 CZ2 TRP A 4 0.043 6.261 -7.288 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -1.628 4.572 -6.756 1.00 0.00 C ATOM 47 CH2 TRP A 4 -0.934 5.747 -6.417 1.00 0.00 C ATOM 0 H TRP A 4 1.626 1.514 -12.336 1.00 0.00 H new ATOM 0 HA TRP A 4 0.498 1.366 -9.597 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.220 3.020 -12.022 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.414 2.644 -10.796 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.575 4.863 -11.469 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.821 6.606 -9.582 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.891 3.006 -8.210 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.575 7.167 -7.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.381 4.181 -6.088 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.151 6.254 -5.489 1.00 0.00 H new ATOM 58 N GLU A 5 -0.958 -0.523 -10.186 1.00 0.00 N ATOM 59 CA GLU A 5 -1.803 -1.695 -10.393 1.00 0.00 C ATOM 60 C GLU A 5 -3.230 -1.350 -9.962 1.00 0.00 C ATOM 61 O GLU A 5 -3.630 -1.512 -8.808 1.00 0.00 O ATOM 62 CB GLU A 5 -1.204 -2.922 -9.683 1.00 0.00 C ATOM 63 CG GLU A 5 0.137 -3.358 -10.301 1.00 0.00 C ATOM 64 CD GLU A 5 -0.008 -3.971 -11.697 1.00 0.00 C ATOM 65 OE1 GLU A 5 -0.166 -3.194 -12.665 1.00 0.00 O ATOM 66 OE2 GLU A 5 0.054 -5.217 -11.777 1.00 0.00 O ATOM 0 H GLU A 5 -0.773 -0.347 -9.198 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.845 -1.970 -11.447 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.058 -2.693 -8.628 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.911 -3.750 -9.734 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.800 -2.495 -10.358 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.614 -4.083 -9.642 1.00 0.00 H new ATOM 73 N GLY A 6 -3.979 -0.793 -10.920 1.00 0.00 N ATOM 74 CA GLY A 6 -5.312 -0.229 -10.733 1.00 0.00 C ATOM 75 C GLY A 6 -5.291 0.919 -9.722 1.00 0.00 C ATOM 76 O GLY A 6 -4.982 2.053 -10.073 1.00 0.00 O ATOM 0 H GLY A 6 -3.656 -0.722 -11.885 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.694 0.131 -11.688 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.994 -1.007 -10.390 1.00 0.00 H new ATOM 80 N ASN A 7 -5.545 0.597 -8.451 1.00 0.00 N ATOM 81 CA ASN A 7 -5.671 1.537 -7.335 1.00 0.00 C ATOM 82 C ASN A 7 -4.462 1.486 -6.367 1.00 0.00 C ATOM 83 O ASN A 7 -4.502 2.120 -5.311 1.00 0.00 O ATOM 84 CB ASN A 7 -7.013 1.217 -6.638 1.00 0.00 C ATOM 85 CG ASN A 7 -7.673 2.404 -5.946 1.00 0.00 C ATOM 86 OD1 ASN A 7 -8.794 2.774 -6.254 1.00 0.00 O ATOM 87 ND2 ASN A 7 -7.022 3.024 -4.987 1.00 0.00 N ATOM 0 H ASN A 7 -5.674 -0.372 -8.159 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.669 2.564 -7.700 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.705 0.816 -7.379 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.845 0.432 -5.901 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.454 3.811 -4.503 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.085 2.718 -4.726 1.00 0.00 H new ATOM 94 N LYS A 8 -3.398 0.729 -6.689 1.00 0.00 N ATOM 95 CA LYS A 8 -2.297 0.427 -5.759 1.00 0.00 C ATOM 96 C LYS A 8 -0.916 0.528 -6.428 1.00 0.00 C ATOM 97 O LYS A 8 -0.693 -0.024 -7.501 1.00 0.00 O ATOM 98 CB LYS A 8 -2.635 -0.953 -5.162 1.00 0.00 C ATOM 99 CG LYS A 8 -1.647 -1.574 -4.163 1.00 0.00 C ATOM 100 CD LYS A 8 -0.540 -2.365 -4.875 1.00 0.00 C ATOM 101 CE LYS A 8 0.261 -3.261 -3.926 1.00 0.00 C ATOM 102 NZ LYS A 8 1.275 -2.519 -3.158 1.00 0.00 N ATOM 0 H LYS A 8 -3.278 0.307 -7.610 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.216 1.163 -4.959 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.603 -0.874 -4.667 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.756 -1.653 -5.989 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.199 -0.786 -3.557 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.185 -2.233 -3.482 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.986 -2.980 -5.657 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.138 -1.668 -5.366 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.423 -3.753 -3.235 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.751 -4.046 -4.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.046 -3.163 -2.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.656 -1.747 -3.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.840 -2.123 -2.301 1.00 0.00 H new ATOM 116 N LEU A 9 0.005 1.270 -5.805 1.00 0.00 N ATOM 117 CA LEU A 9 1.384 1.484 -6.255 1.00 0.00 C ATOM 118 C LEU A 9 2.282 0.260 -6.001 1.00 0.00 C ATOM 119 O LEU A 9 2.240 -0.323 -4.919 1.00 0.00 O ATOM 120 CB LEU A 9 1.911 2.708 -5.486 1.00 0.00 C ATOM 121 CG LEU A 9 3.372 3.104 -5.787 1.00 0.00 C ATOM 122 CD1 LEU A 9 3.501 3.851 -7.117 1.00 0.00 C ATOM 123 CD2 LEU A 9 3.897 3.982 -4.649 1.00 0.00 C ATOM 0 H LEU A 9 -0.200 1.760 -4.934 1.00 0.00 H new ATOM 0 HA LEU A 9 1.400 1.646 -7.333 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.269 3.560 -5.710 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.819 2.511 -4.418 1.00 0.00 H new ATOM 0 HG LEU A 9 3.961 2.190 -5.866 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.546 4.110 -7.289 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.147 3.214 -7.928 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.902 4.761 -7.083 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.929 4.266 -4.855 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.283 4.879 -4.569 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.853 3.427 -3.712 1.00 0.00 H new ATOM 135 N VAL A 10 3.088 -0.118 -7.002 1.00 0.00 N ATOM 136 CA VAL A 10 3.978 -1.287 -6.980 1.00 0.00 C ATOM 137 C VAL A 10 5.385 -0.911 -7.461 1.00 0.00 C ATOM 138 O VAL A 10 5.564 -0.500 -8.607 1.00 0.00 O ATOM 139 CB VAL A 10 3.373 -2.424 -7.833 1.00 0.00 C ATOM 140 CG1 VAL A 10 4.249 -3.685 -7.833 1.00 0.00 C ATOM 141 CG2 VAL A 10 1.993 -2.836 -7.299 1.00 0.00 C ATOM 0 H VAL A 10 3.140 0.399 -7.880 1.00 0.00 H new ATOM 0 HA VAL A 10 4.071 -1.642 -5.954 1.00 0.00 H new ATOM 0 HB VAL A 10 3.301 -2.026 -8.845 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.780 -4.454 -8.447 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.231 -3.446 -8.240 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.359 -4.052 -6.812 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.588 -3.638 -7.917 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.090 -3.184 -6.271 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.320 -1.979 -7.330 1.00 0.00 H new ATOM 151 N CYS A 11 6.393 -1.095 -6.598 1.00 0.00 N ATOM 152 CA CYS A 11 7.814 -0.913 -6.899 1.00 0.00 C ATOM 153 C CYS A 11 8.522 -2.270 -6.994 1.00 0.00 C ATOM 154 O CYS A 11 8.268 -3.174 -6.201 1.00 0.00 O ATOM 155 CB CYS A 11 8.465 -0.052 -5.810 1.00 0.00 C ATOM 156 SG CYS A 11 7.832 1.639 -5.638 1.00 0.00 S ATOM 0 H CYS A 11 6.231 -1.386 -5.634 1.00 0.00 H new ATOM 0 HA CYS A 11 7.909 -0.409 -7.861 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.345 -0.561 -4.854 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.535 0.002 -6.010 1.00 0.00 H new