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 X(o=0,f=-0.12) USER MOD Single : A 7 ASN : amide:sc= 0.185 X(o=0.18,f=-0.028) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 8.766 1.963 -10.279 1.00 0.00 N ATOM 8 CA CYS A 2 7.442 1.951 -9.660 1.00 0.00 C ATOM 9 C CYS A 2 6.330 2.195 -10.688 1.00 0.00 C ATOM 10 O CYS A 2 6.495 3.007 -11.598 1.00 0.00 O ATOM 11 CB CYS A 2 7.394 3.029 -8.573 1.00 0.00 C ATOM 12 SG CYS A 2 8.605 2.901 -7.228 1.00 0.00 S ATOM 0 HA CYS A 2 7.273 0.966 -9.226 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.523 3.999 -9.053 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.397 3.021 -8.132 1.00 0.00 H new ATOM 17 N HIS A 3 5.189 1.521 -10.514 1.00 0.00 N ATOM 18 CA HIS A 3 3.995 1.659 -11.356 1.00 0.00 C ATOM 19 C HIS A 3 2.704 1.397 -10.560 1.00 0.00 C ATOM 20 O HIS A 3 2.750 1.038 -9.382 1.00 0.00 O ATOM 21 CB HIS A 3 4.090 0.714 -12.563 1.00 0.00 C ATOM 22 CG HIS A 3 4.152 -0.745 -12.182 1.00 0.00 C ATOM 23 ND1 HIS A 3 5.241 -1.399 -11.652 1.00 0.00 N ATOM 24 CD2 HIS A 3 3.132 -1.652 -12.287 1.00 0.00 C ATOM 25 CE1 HIS A 3 4.887 -2.679 -11.453 1.00 0.00 C ATOM 26 NE2 HIS A 3 3.612 -2.877 -11.820 1.00 0.00 N ATOM 0 H HIS A 3 5.066 0.844 -9.761 1.00 0.00 H new ATOM 0 HA HIS A 3 3.952 2.688 -11.713 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.228 0.876 -13.210 1.00 0.00 H new ATOM 0 HB3 HIS A 3 4.977 0.968 -13.144 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.138 -1.456 -12.662 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.538 -3.442 -11.053 1.00 0.00 H new ATOM 0 HE2 HIS A 3 3.093 -3.754 -11.768 1.00 0.00 H new ATOM 34 N TRP A 4 1.551 1.570 -11.220 1.00 0.00 N ATOM 35 CA TRP A 4 0.214 1.517 -10.629 1.00 0.00 C ATOM 36 C TRP A 4 -0.593 0.325 -11.169 1.00 0.00 C ATOM 37 O TRP A 4 -0.759 0.176 -12.378 1.00 0.00 O ATOM 38 CB TRP A 4 -0.484 2.865 -10.849 1.00 0.00 C ATOM 39 CG TRP A 4 0.131 3.982 -10.064 1.00 0.00 C ATOM 40 CD1 TRP A 4 1.175 4.749 -10.452 1.00 0.00 C ATOM 41 CD2 TRP A 4 -0.218 4.425 -8.720 1.00 0.00 C ATOM 42 NE1 TRP A 4 1.492 5.636 -9.440 1.00 0.00 N ATOM 43 CE2 TRP A 4 0.660 5.481 -8.348 1.00 0.00 C ATOM 44 CE3 TRP A 4 -1.206 4.049 -7.785 1.00 0.00 C ATOM 45 CZ2 TRP A 4 0.576 6.124 -7.104 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -1.302 4.681 -6.531 1.00 0.00 C ATOM 47 CH2 TRP A 4 -0.408 5.714 -6.187 1.00 0.00 C ATOM 0 H TRP A 4 1.527 1.758 -12.222 1.00 0.00 H new ATOM 0 HA TRP A 4 0.293 1.350 -9.555 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.453 3.114 -11.910 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.535 2.772 -10.574 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.682 4.680 -11.403 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.247 6.320 -9.493 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.901 3.262 -8.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 1.258 6.923 -6.854 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.064 4.373 -5.830 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.478 6.190 -5.220 1.00 0.00 H new ATOM 58 N GLU A 5 -1.073 -0.534 -10.266 1.00 0.00 N ATOM 59 CA GLU A 5 -1.985 -1.651 -10.538 1.00 0.00 C ATOM 60 C GLU A 5 -3.381 -1.301 -10.010 1.00 0.00 C ATOM 61 O GLU A 5 -3.587 -1.248 -8.797 1.00 0.00 O ATOM 62 CB GLU A 5 -1.496 -2.947 -9.865 1.00 0.00 C ATOM 63 CG GLU A 5 -0.168 -3.499 -10.399 1.00 0.00 C ATOM 64 CD GLU A 5 -0.268 -3.913 -11.866 1.00 0.00 C ATOM 65 OE1 GLU A 5 -0.863 -4.985 -12.118 1.00 0.00 O ATOM 66 OE2 GLU A 5 0.239 -3.149 -12.714 1.00 0.00 O ATOM 0 H GLU A 5 -0.825 -0.468 -9.279 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.017 -1.816 -11.615 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.392 -2.765 -8.795 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.263 -3.712 -9.985 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.609 -2.743 -10.288 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.135 -4.358 -9.800 1.00 0.00 H new ATOM 73 N GLY A 6 -4.339 -1.029 -10.907 1.00 0.00 N ATOM 74 CA GLY A 6 -5.707 -0.620 -10.566 1.00 0.00 C ATOM 75 C GLY A 6 -5.755 0.739 -9.861 1.00 0.00 C ATOM 76 O GLY A 6 -6.056 1.754 -10.479 1.00 0.00 O ATOM 0 H GLY A 6 -4.180 -1.089 -11.913 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -6.307 -0.575 -11.475 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.159 -1.375 -9.923 1.00 0.00 H new ATOM 80 N ASN A 7 -5.426 0.741 -8.567 1.00 0.00 N ATOM 81 CA ASN A 7 -5.317 1.908 -7.691 1.00 0.00 C ATOM 82 C ASN A 7 -4.259 1.671 -6.571 1.00 0.00 C ATOM 83 O ASN A 7 -4.424 2.158 -5.452 1.00 0.00 O ATOM 84 CB ASN A 7 -6.741 2.240 -7.184 1.00 0.00 C ATOM 85 CG ASN A 7 -6.922 3.665 -6.673 1.00 0.00 C ATOM 86 OD1 ASN A 7 -7.453 4.530 -7.350 1.00 0.00 O ATOM 87 ND2 ASN A 7 -6.513 3.942 -5.455 1.00 0.00 N ATOM 0 H ASN A 7 -5.216 -0.126 -8.073 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.941 2.782 -8.223 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.449 2.067 -7.994 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.997 1.547 -6.383 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -6.640 4.880 -5.076 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.069 3.219 -4.889 1.00 0.00 H new ATOM 94 N LYS A 8 -3.202 0.878 -6.847 1.00 0.00 N ATOM 95 CA LYS A 8 -2.147 0.463 -5.898 1.00 0.00 C ATOM 96 C LYS A 8 -0.734 0.627 -6.497 1.00 0.00 C ATOM 97 O LYS A 8 -0.526 0.242 -7.645 1.00 0.00 O ATOM 98 CB LYS A 8 -2.412 -1.010 -5.528 1.00 0.00 C ATOM 99 CG LYS A 8 -1.579 -1.476 -4.325 1.00 0.00 C ATOM 100 CD LYS A 8 -1.986 -2.882 -3.853 1.00 0.00 C ATOM 101 CE LYS A 8 -0.844 -3.535 -3.066 1.00 0.00 C ATOM 102 NZ LYS A 8 -0.667 -2.941 -1.729 1.00 0.00 N ATOM 0 H LYS A 8 -3.054 0.492 -7.780 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.181 1.099 -5.014 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.471 -1.140 -5.304 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.188 -1.642 -6.387 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.523 -1.475 -4.593 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.700 -0.769 -3.504 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.877 -2.819 -3.228 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.243 -3.501 -4.713 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.042 -4.602 -2.963 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.084 -3.436 -3.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.117 -3.417 -1.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.451 -1.928 -1.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.542 -3.058 -1.179 1.00 0.00 H new ATOM 116 N LEU A 9 0.231 1.168 -5.738 1.00 0.00 N ATOM 117 CA LEU A 9 1.633 1.335 -6.161 1.00 0.00 C ATOM 118 C LEU A 9 2.436 0.040 -5.945 1.00 0.00 C ATOM 119 O LEU A 9 2.423 -0.511 -4.844 1.00 0.00 O ATOM 120 CB LEU A 9 2.259 2.512 -5.374 1.00 0.00 C ATOM 121 CG LEU A 9 3.671 2.967 -5.825 1.00 0.00 C ATOM 122 CD1 LEU A 9 3.645 3.736 -7.150 1.00 0.00 C ATOM 123 CD2 LEU A 9 4.276 3.922 -4.787 1.00 0.00 C ATOM 0 H LEU A 9 0.057 1.509 -4.793 1.00 0.00 H new ATOM 0 HA LEU A 9 1.662 1.557 -7.228 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.586 3.366 -5.444 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.310 2.231 -4.322 1.00 0.00 H new ATOM 0 HG LEU A 9 4.257 2.055 -5.937 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.659 4.031 -7.419 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.232 3.099 -7.932 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.025 4.626 -7.042 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.267 4.235 -5.115 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.636 4.798 -4.682 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.355 3.413 -3.827 1.00 0.00 H new ATOM 135 N VAL A 10 3.162 -0.413 -6.975 1.00 0.00 N ATOM 136 CA VAL A 10 4.124 -1.529 -6.922 1.00 0.00 C ATOM 137 C VAL A 10 5.497 -1.009 -7.372 1.00 0.00 C ATOM 138 O VAL A 10 5.625 -0.510 -8.490 1.00 0.00 O ATOM 139 CB VAL A 10 3.676 -2.724 -7.803 1.00 0.00 C ATOM 140 CG1 VAL A 10 4.622 -3.925 -7.625 1.00 0.00 C ATOM 141 CG2 VAL A 10 2.260 -3.225 -7.483 1.00 0.00 C ATOM 0 H VAL A 10 3.095 0.001 -7.905 1.00 0.00 H new ATOM 0 HA VAL A 10 4.178 -1.900 -5.898 1.00 0.00 H new ATOM 0 HB VAL A 10 3.697 -2.340 -8.823 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.286 -4.749 -8.254 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.633 -3.638 -7.914 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.618 -4.240 -6.581 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.013 -4.061 -8.137 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.216 -3.552 -6.444 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.544 -2.418 -7.640 1.00 0.00 H new ATOM 151 N CYS A 11 6.520 -1.142 -6.517 1.00 0.00 N ATOM 152 CA CYS A 11 7.918 -0.812 -6.818 1.00 0.00 C ATOM 153 C CYS A 11 8.772 -2.088 -6.851 1.00 0.00 C ATOM 154 O CYS A 11 8.881 -2.798 -5.858 1.00 0.00 O ATOM 155 CB CYS A 11 8.469 0.192 -5.797 1.00 0.00 C ATOM 156 SG CYS A 11 7.678 1.825 -5.762 1.00 0.00 S ATOM 0 H CYS A 11 6.393 -1.493 -5.568 1.00 0.00 H new ATOM 0 HA CYS A 11 7.961 -0.347 -7.803 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.385 -0.250 -4.804 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.532 0.332 -5.995 1.00 0.00 H new