USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=0 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= -0.0502 X(o=-0.05,f=-0.24) USER MOD Single : A 7 ASN : amide:sc=-0.00707 X(o=-0.0071,f=-0.0071) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 8.733 2.138 -10.173 1.00 0.00 N ATOM 8 CA CYS A 2 7.377 1.904 -9.693 1.00 0.00 C ATOM 9 C CYS A 2 6.354 2.101 -10.809 1.00 0.00 C ATOM 10 O CYS A 2 6.485 3.003 -11.637 1.00 0.00 O ATOM 11 CB CYS A 2 7.046 2.854 -8.538 1.00 0.00 C ATOM 12 SG CYS A 2 8.145 2.845 -7.095 1.00 0.00 S ATOM 0 HA CYS A 2 7.327 0.872 -9.346 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.023 3.869 -8.935 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.038 2.624 -8.193 1.00 0.00 H new ATOM 17 N HIS A 3 5.288 1.307 -10.749 1.00 0.00 N ATOM 18 CA HIS A 3 4.102 1.420 -11.590 1.00 0.00 C ATOM 19 C HIS A 3 2.838 1.249 -10.740 1.00 0.00 C ATOM 20 O HIS A 3 2.894 1.017 -9.533 1.00 0.00 O ATOM 21 CB HIS A 3 4.161 0.395 -12.733 1.00 0.00 C ATOM 22 CG HIS A 3 4.083 -1.034 -12.256 1.00 0.00 C ATOM 23 ND1 HIS A 3 5.055 -1.688 -11.536 1.00 0.00 N ATOM 24 CD2 HIS A 3 3.036 -1.901 -12.425 1.00 0.00 C ATOM 25 CE1 HIS A 3 4.618 -2.935 -11.304 1.00 0.00 C ATOM 26 NE2 HIS A 3 3.391 -3.107 -11.817 1.00 0.00 N ATOM 0 H HIS A 3 5.226 0.535 -10.085 1.00 0.00 H new ATOM 0 HA HIS A 3 4.071 2.413 -12.039 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.341 0.585 -13.425 1.00 0.00 H new ATOM 0 HB3 HIS A 3 5.087 0.535 -13.290 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.107 -1.691 -12.934 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.177 -3.695 -10.777 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.826 -3.955 -11.772 1.00 0.00 H new ATOM 34 N TRP A 4 1.687 1.377 -11.390 1.00 0.00 N ATOM 35 CA TRP A 4 0.373 1.435 -10.774 1.00 0.00 C ATOM 36 C TRP A 4 -0.476 0.238 -11.224 1.00 0.00 C ATOM 37 O TRP A 4 -0.691 0.054 -12.421 1.00 0.00 O ATOM 38 CB TRP A 4 -0.230 2.790 -11.163 1.00 0.00 C ATOM 39 CG TRP A 4 0.297 3.949 -10.373 1.00 0.00 C ATOM 40 CD1 TRP A 4 1.364 4.736 -10.656 1.00 0.00 C ATOM 41 CD2 TRP A 4 -0.251 4.451 -9.126 1.00 0.00 C ATOM 42 NE1 TRP A 4 1.492 5.697 -9.666 1.00 0.00 N ATOM 43 CE2 TRP A 4 0.505 5.579 -8.707 1.00 0.00 C ATOM 44 CE3 TRP A 4 -1.342 4.063 -8.330 1.00 0.00 C ATOM 45 CZ2 TRP A 4 0.170 6.313 -7.559 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -1.683 4.775 -7.168 1.00 0.00 C ATOM 47 CH2 TRP A 4 -0.937 5.907 -6.790 1.00 0.00 C ATOM 0 H TRP A 4 1.646 1.446 -12.407 1.00 0.00 H new ATOM 0 HA TRP A 4 0.420 1.363 -9.687 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.039 2.969 -12.221 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.312 2.742 -11.038 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.010 4.631 -11.515 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.226 6.405 -9.648 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.929 3.203 -8.616 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.752 7.176 -7.270 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.519 4.453 -6.564 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.214 6.465 -5.908 1.00 0.00 H new ATOM 58 N GLU A 5 -0.932 -0.601 -10.283 1.00 0.00 N ATOM 59 CA GLU A 5 -1.892 -1.683 -10.554 1.00 0.00 C ATOM 60 C GLU A 5 -3.303 -1.244 -10.141 1.00 0.00 C ATOM 61 O GLU A 5 -3.831 -1.666 -9.109 1.00 0.00 O ATOM 62 CB GLU A 5 -1.488 -3.017 -9.888 1.00 0.00 C ATOM 63 CG GLU A 5 -0.542 -3.865 -10.751 1.00 0.00 C ATOM 64 CD GLU A 5 -0.528 -5.325 -10.287 1.00 0.00 C ATOM 65 OE1 GLU A 5 -0.135 -5.559 -9.123 1.00 0.00 O ATOM 66 OE2 GLU A 5 -0.928 -6.187 -11.100 1.00 0.00 O ATOM 0 H GLU A 5 -0.644 -0.548 -9.306 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.885 -1.874 -11.627 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.007 -2.807 -8.933 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.387 -3.594 -9.672 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.854 -3.815 -11.794 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.467 -3.455 -10.700 1.00 0.00 H new ATOM 73 N GLY A 6 -3.927 -0.387 -10.960 1.00 0.00 N ATOM 74 CA GLY A 6 -5.333 0.011 -10.834 1.00 0.00 C ATOM 75 C GLY A 6 -5.609 0.944 -9.649 1.00 0.00 C ATOM 76 O GLY A 6 -6.016 2.084 -9.848 1.00 0.00 O ATOM 0 H GLY A 6 -3.456 0.059 -11.747 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.645 0.506 -11.754 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.946 -0.884 -10.730 1.00 0.00 H new ATOM 80 N ASN A 7 -5.375 0.459 -8.426 1.00 0.00 N ATOM 81 CA ASN A 7 -5.590 1.178 -7.171 1.00 0.00 C ATOM 82 C ASN A 7 -4.319 1.357 -6.318 1.00 0.00 C ATOM 83 O ASN A 7 -4.267 2.319 -5.553 1.00 0.00 O ATOM 84 CB ASN A 7 -6.701 0.460 -6.388 1.00 0.00 C ATOM 85 CG ASN A 7 -7.068 1.198 -5.110 1.00 0.00 C ATOM 86 OD1 ASN A 7 -6.692 0.814 -4.016 1.00 0.00 O ATOM 87 ND2 ASN A 7 -7.808 2.282 -5.216 1.00 0.00 N ATOM 0 H ASN A 7 -5.016 -0.484 -8.280 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.891 2.196 -7.418 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.585 0.365 -7.018 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.375 -0.551 -6.142 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.069 2.805 -4.380 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.120 2.599 -6.134 1.00 0.00 H new ATOM 94 N LYS A 8 -3.289 0.503 -6.463 1.00 0.00 N ATOM 95 CA LYS A 8 -2.075 0.570 -5.630 1.00 0.00 C ATOM 96 C LYS A 8 -0.804 0.769 -6.464 1.00 0.00 C ATOM 97 O LYS A 8 -0.747 0.423 -7.646 1.00 0.00 O ATOM 98 CB LYS A 8 -1.978 -0.674 -4.718 1.00 0.00 C ATOM 99 CG LYS A 8 -1.212 -0.402 -3.401 1.00 0.00 C ATOM 100 CD LYS A 8 -0.108 -1.426 -3.095 1.00 0.00 C ATOM 101 CE LYS A 8 -0.739 -2.700 -2.522 1.00 0.00 C ATOM 102 NZ LYS A 8 0.227 -3.802 -2.376 1.00 0.00 N ATOM 0 H LYS A 8 -3.274 -0.247 -7.155 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.158 1.452 -4.995 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.983 -1.023 -4.481 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.481 -1.478 -5.261 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.767 0.592 -3.450 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.923 -0.392 -2.575 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.448 -1.659 -4.003 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.604 -1.008 -2.383 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.177 -2.477 -1.549 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.553 -3.021 -3.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.255 -4.637 -1.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.628 -4.038 -3.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.991 -3.511 -1.734 1.00 0.00 H new ATOM 116 N LEU A 9 0.216 1.318 -5.808 1.00 0.00 N ATOM 117 CA LEU A 9 1.570 1.529 -6.304 1.00 0.00 C ATOM 118 C LEU A 9 2.433 0.282 -6.032 1.00 0.00 C ATOM 119 O LEU A 9 2.557 -0.153 -4.887 1.00 0.00 O ATOM 120 CB LEU A 9 2.103 2.782 -5.587 1.00 0.00 C ATOM 121 CG LEU A 9 3.551 3.166 -5.937 1.00 0.00 C ATOM 122 CD1 LEU A 9 3.617 3.914 -7.269 1.00 0.00 C ATOM 123 CD2 LEU A 9 4.125 4.058 -4.834 1.00 0.00 C ATOM 0 H LEU A 9 0.108 1.649 -4.849 1.00 0.00 H new ATOM 0 HA LEU A 9 1.595 1.683 -7.383 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.452 3.623 -5.826 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.036 2.623 -4.511 1.00 0.00 H new ATOM 0 HG LEU A 9 4.134 2.249 -6.023 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.653 4.172 -7.490 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.224 3.279 -8.063 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.022 4.825 -7.205 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.151 4.330 -5.083 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.522 4.961 -4.746 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.112 3.519 -3.887 1.00 0.00 H new ATOM 135 N VAL A 10 3.012 -0.287 -7.092 1.00 0.00 N ATOM 136 CA VAL A 10 3.884 -1.467 -7.083 1.00 0.00 C ATOM 137 C VAL A 10 5.299 -1.044 -7.488 1.00 0.00 C ATOM 138 O VAL A 10 5.559 -0.632 -8.623 1.00 0.00 O ATOM 139 CB VAL A 10 3.326 -2.583 -7.991 1.00 0.00 C ATOM 140 CG1 VAL A 10 4.240 -3.819 -8.021 1.00 0.00 C ATOM 141 CG2 VAL A 10 1.950 -3.057 -7.504 1.00 0.00 C ATOM 0 H VAL A 10 2.878 0.083 -8.033 1.00 0.00 H new ATOM 0 HA VAL A 10 3.921 -1.885 -6.077 1.00 0.00 H new ATOM 0 HB VAL A 10 3.259 -2.145 -8.987 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.806 -4.577 -8.673 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.223 -3.536 -8.398 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.341 -4.222 -7.013 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.582 -3.843 -8.163 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.037 -3.445 -6.489 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.252 -2.220 -7.513 1.00 0.00 H new ATOM 151 N CYS A 11 6.214 -1.136 -6.523 1.00 0.00 N ATOM 152 CA CYS A 11 7.605 -0.729 -6.629 1.00 0.00 C ATOM 153 C CYS A 11 8.504 -1.971 -6.597 1.00 0.00 C ATOM 154 O CYS A 11 8.730 -2.564 -5.547 1.00 0.00 O ATOM 155 CB CYS A 11 7.903 0.253 -5.489 1.00 0.00 C ATOM 156 SG CYS A 11 7.111 1.877 -5.626 1.00 0.00 S ATOM 0 H CYS A 11 5.989 -1.516 -5.603 1.00 0.00 H new ATOM 0 HA CYS A 11 7.804 -0.222 -7.573 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.593 -0.204 -4.549 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.982 0.399 -5.432 1.00 0.00 H new