USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 78 hydrogens (5 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=-0.019) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.460 -0.092 -10.119 1.00 0.00 C HETATM 2 O ACE A 1 8.979 -1.103 -9.604 1.00 0.00 O HETATM 3 CH3 ACE A 1 10.862 -0.111 -10.695 1.00 0.00 C HETATM 0 H1 ACE A 1 10.822 0.132 -11.757 1.00 0.00 H new HETATM 0 H2 ACE A 1 11.478 0.624 -10.177 1.00 0.00 H new HETATM 0 H3 ACE A 1 11.295 -1.103 -10.565 1.00 0.00 H new ATOM 7 N CYS A 2 8.826 1.078 -10.202 1.00 0.00 N ATOM 8 CA CYS A 2 7.506 1.346 -9.645 1.00 0.00 C ATOM 9 C CYS A 2 6.544 1.872 -10.708 1.00 0.00 C ATOM 10 O CYS A 2 6.930 2.688 -11.546 1.00 0.00 O ATOM 11 CB CYS A 2 7.603 2.384 -8.527 1.00 0.00 C ATOM 12 SG CYS A 2 8.720 2.025 -7.149 1.00 0.00 S ATOM 0 H CYS A 2 9.231 1.887 -10.673 1.00 0.00 H new ATOM 0 HA CYS A 2 7.125 0.402 -9.255 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.911 3.330 -8.972 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.603 2.534 -8.119 1.00 0.00 H new ATOM 17 N HIS A 3 5.294 1.413 -10.647 1.00 0.00 N ATOM 18 CA HIS A 3 4.215 1.810 -11.550 1.00 0.00 C ATOM 19 C HIS A 3 2.862 1.848 -10.813 1.00 0.00 C ATOM 20 O HIS A 3 2.773 1.375 -9.682 1.00 0.00 O ATOM 21 CB HIS A 3 4.211 0.840 -12.737 1.00 0.00 C ATOM 22 CG HIS A 3 3.953 -0.604 -12.378 1.00 0.00 C ATOM 23 ND1 HIS A 3 4.865 -1.514 -11.878 1.00 0.00 N ATOM 24 CD2 HIS A 3 2.769 -1.263 -12.564 1.00 0.00 C ATOM 25 CE1 HIS A 3 4.251 -2.710 -11.833 1.00 0.00 C ATOM 26 NE2 HIS A 3 2.973 -2.602 -12.225 1.00 0.00 N ATOM 0 H HIS A 3 4.996 0.734 -9.946 1.00 0.00 H new ATOM 0 HA HIS A 3 4.379 2.822 -11.920 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.452 1.163 -13.449 1.00 0.00 H new ATOM 0 HB3 HIS A 3 5.173 0.907 -13.245 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.844 -0.827 -12.910 1.00 0.00 H new ATOM 0 HE1 HIS A 3 4.723 -3.631 -11.524 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.284 -3.353 -12.267 1.00 0.00 H new ATOM 34 N TRP A 4 1.800 2.393 -11.423 1.00 0.00 N ATOM 35 CA TRP A 4 0.441 2.299 -10.859 1.00 0.00 C ATOM 36 C TRP A 4 -0.274 1.054 -11.402 1.00 0.00 C ATOM 37 O TRP A 4 -0.367 0.852 -12.612 1.00 0.00 O ATOM 38 CB TRP A 4 -0.354 3.600 -11.060 1.00 0.00 C ATOM 39 CG TRP A 4 0.049 4.675 -10.097 1.00 0.00 C ATOM 40 CD1 TRP A 4 0.952 5.653 -10.326 1.00 0.00 C ATOM 41 CD2 TRP A 4 -0.434 4.891 -8.735 1.00 0.00 C ATOM 42 NE1 TRP A 4 1.131 6.391 -9.170 1.00 0.00 N ATOM 43 CE2 TRP A 4 0.300 5.964 -8.157 1.00 0.00 C ATOM 44 CE3 TRP A 4 -1.450 4.311 -7.947 1.00 0.00 C ATOM 45 CZ2 TRP A 4 0.089 6.397 -6.840 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -1.726 4.782 -6.648 1.00 0.00 C ATOM 47 CH2 TRP A 4 -0.945 5.810 -6.089 1.00 0.00 C ATOM 0 H TRP A 4 1.853 2.903 -12.305 1.00 0.00 H new ATOM 0 HA TRP A 4 0.517 2.176 -9.779 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.208 3.957 -12.079 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.418 3.393 -10.944 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.455 5.831 -11.265 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.797 7.158 -9.078 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.027 3.490 -8.347 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.710 7.168 -6.410 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.539 4.353 -6.080 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.140 6.149 -5.082 1.00 0.00 H new ATOM 58 N GLU A 5 -0.730 0.192 -10.489 1.00 0.00 N ATOM 59 CA GLU A 5 -1.337 -1.105 -10.775 1.00 0.00 C ATOM 60 C GLU A 5 -2.657 -1.216 -9.994 1.00 0.00 C ATOM 61 O GLU A 5 -2.686 -1.251 -8.760 1.00 0.00 O ATOM 62 CB GLU A 5 -0.355 -2.233 -10.419 1.00 0.00 C ATOM 63 CG GLU A 5 -0.471 -3.530 -11.232 1.00 0.00 C ATOM 64 CD GLU A 5 -1.849 -4.177 -11.101 1.00 0.00 C ATOM 65 OE1 GLU A 5 -2.033 -4.922 -10.115 1.00 0.00 O ATOM 66 OE2 GLU A 5 -2.699 -3.912 -11.981 1.00 0.00 O ATOM 0 H GLU A 5 -0.683 0.390 -9.489 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.560 -1.198 -11.838 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.659 -1.850 -10.533 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.487 -2.479 -9.365 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.271 -3.317 -12.282 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.291 -4.234 -10.899 1.00 0.00 H new ATOM 73 N GLY A 6 -3.773 -1.241 -10.726 1.00 0.00 N ATOM 74 CA GLY A 6 -5.111 -1.399 -10.170 1.00 0.00 C ATOM 75 C GLY A 6 -5.529 -0.163 -9.378 1.00 0.00 C ATOM 76 O GLY A 6 -6.033 0.808 -9.934 1.00 0.00 O ATOM 0 H GLY A 6 -3.767 -1.150 -11.742 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.824 -1.576 -10.975 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.137 -2.275 -9.522 1.00 0.00 H new ATOM 80 N ASN A 7 -5.270 -0.210 -8.072 1.00 0.00 N ATOM 81 CA ASN A 7 -5.632 0.804 -7.089 1.00 0.00 C ATOM 82 C ASN A 7 -4.441 1.154 -6.174 1.00 0.00 C ATOM 83 O ASN A 7 -4.645 1.833 -5.167 1.00 0.00 O ATOM 84 CB ASN A 7 -6.872 0.311 -6.306 1.00 0.00 C ATOM 85 CG ASN A 7 -7.986 1.342 -6.316 1.00 0.00 C ATOM 86 OD1 ASN A 7 -8.878 1.328 -7.147 1.00 0.00 O ATOM 87 ND2 ASN A 7 -7.957 2.273 -5.385 1.00 0.00 N ATOM 0 H ASN A 7 -4.777 -0.998 -7.652 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.891 1.736 -7.592 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.233 -0.620 -6.744 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.589 0.090 -5.277 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.684 2.988 -5.356 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -7.208 2.279 -4.693 1.00 0.00 H new ATOM 94 N LYS A 8 -3.218 0.687 -6.503 1.00 0.00 N ATOM 95 CA LYS A 8 -2.007 0.915 -5.705 1.00 0.00 C ATOM 96 C LYS A 8 -0.758 1.174 -6.566 1.00 0.00 C ATOM 97 O LYS A 8 -0.688 0.812 -7.741 1.00 0.00 O ATOM 98 CB LYS A 8 -1.802 -0.318 -4.802 1.00 0.00 C ATOM 99 CG LYS A 8 -1.042 0.004 -3.501 1.00 0.00 C ATOM 100 CD LYS A 8 -0.653 -1.247 -2.701 1.00 0.00 C ATOM 101 CE LYS A 8 0.314 -2.148 -3.481 1.00 0.00 C ATOM 102 NZ LYS A 8 0.635 -3.384 -2.742 1.00 0.00 N ATOM 0 H LYS A 8 -3.048 0.134 -7.343 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.144 1.818 -5.111 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.774 -0.743 -4.552 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.254 -1.080 -5.357 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.141 0.566 -3.744 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.661 0.648 -2.877 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.191 -0.947 -1.760 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.551 -1.811 -2.449 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.127 -2.405 -4.444 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.233 -1.600 -3.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.291 -3.964 -3.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.080 -3.140 -1.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.239 -3.920 -2.567 1.00 0.00 H new ATOM 116 N LEU A 9 0.238 1.815 -5.959 1.00 0.00 N ATOM 117 CA LEU A 9 1.583 1.964 -6.490 1.00 0.00 C ATOM 118 C LEU A 9 2.344 0.646 -6.254 1.00 0.00 C ATOM 119 O LEU A 9 2.569 0.250 -5.111 1.00 0.00 O ATOM 120 CB LEU A 9 2.248 3.141 -5.753 1.00 0.00 C ATOM 121 CG LEU A 9 3.686 3.427 -6.234 1.00 0.00 C ATOM 122 CD1 LEU A 9 3.701 4.497 -7.326 1.00 0.00 C ATOM 123 CD2 LEU A 9 4.572 3.906 -5.081 1.00 0.00 C ATOM 0 H LEU A 9 0.122 2.261 -5.049 1.00 0.00 H new ATOM 0 HA LEU A 9 1.582 2.172 -7.560 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.641 4.036 -5.890 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.265 2.928 -4.684 1.00 0.00 H new ATOM 0 HG LEU A 9 4.075 2.490 -6.631 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.728 4.677 -7.645 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.111 4.157 -8.177 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.275 5.421 -6.936 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.579 4.099 -5.452 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.158 4.823 -4.661 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.611 3.138 -4.309 1.00 0.00 H new ATOM 135 N VAL A 10 2.735 -0.032 -7.334 1.00 0.00 N ATOM 136 CA VAL A 10 3.423 -1.326 -7.319 1.00 0.00 C ATOM 137 C VAL A 10 4.905 -1.143 -7.633 1.00 0.00 C ATOM 138 O VAL A 10 5.304 -0.934 -8.781 1.00 0.00 O ATOM 139 CB VAL A 10 2.703 -2.332 -8.237 1.00 0.00 C ATOM 140 CG1 VAL A 10 3.449 -3.664 -8.401 1.00 0.00 C ATOM 141 CG2 VAL A 10 1.339 -2.637 -7.598 1.00 0.00 C ATOM 0 H VAL A 10 2.576 0.317 -8.279 1.00 0.00 H new ATOM 0 HA VAL A 10 3.381 -1.757 -6.319 1.00 0.00 H new ATOM 0 HB VAL A 10 2.631 -1.880 -9.226 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.881 -4.320 -9.061 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.433 -3.479 -8.832 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.563 -4.139 -7.427 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.796 -3.348 -8.221 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.489 -3.063 -6.606 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.763 -1.716 -7.513 1.00 0.00 H new ATOM 151 N CYS A 11 5.721 -1.197 -6.578 1.00 0.00 N ATOM 152 CA CYS A 11 7.170 -1.228 -6.654 1.00 0.00 C ATOM 153 C CYS A 11 7.695 -2.661 -6.479 1.00 0.00 C ATOM 154 O CYS A 11 7.432 -3.312 -5.473 1.00 0.00 O ATOM 155 CB CYS A 11 7.730 -0.341 -5.533 1.00 0.00 C ATOM 156 SG CYS A 11 7.463 1.443 -5.662 1.00 0.00 S ATOM 0 H CYS A 11 5.373 -1.221 -5.620 1.00 0.00 H new ATOM 0 HA CYS A 11 7.488 -0.864 -7.631 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.298 -0.678 -4.591 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.804 -0.516 -5.471 1.00 0.00 H new HETATM 161 N NH2 A 12 8.473 -3.164 -7.430 1.00 0.00 N TER 164 NH2 A 12