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) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000642) USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 8.726 2.209 -10.357 1.00 0.00 N ATOM 8 CA CYS A 2 7.409 1.889 -9.833 1.00 0.00 C ATOM 9 C CYS A 2 6.354 1.845 -10.946 1.00 0.00 C ATOM 10 O CYS A 2 6.503 2.507 -11.972 1.00 0.00 O ATOM 11 CB CYS A 2 7.015 2.932 -8.775 1.00 0.00 C ATOM 12 SG CYS A 2 8.169 3.197 -7.400 1.00 0.00 S ATOM 0 HA CYS A 2 7.452 0.898 -9.380 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.867 3.886 -9.280 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.052 2.641 -8.356 1.00 0.00 H new ATOM 17 N HIS A 3 5.259 1.115 -10.712 1.00 0.00 N ATOM 18 CA HIS A 3 4.057 1.119 -11.543 1.00 0.00 C ATOM 19 C HIS A 3 2.788 1.088 -10.681 1.00 0.00 C ATOM 20 O HIS A 3 2.838 0.750 -9.498 1.00 0.00 O ATOM 21 CB HIS A 3 4.082 -0.056 -12.537 1.00 0.00 C ATOM 22 CG HIS A 3 3.912 -1.420 -11.906 1.00 0.00 C ATOM 23 ND1 HIS A 3 4.890 -2.134 -11.252 1.00 0.00 N ATOM 24 CD2 HIS A 3 2.759 -2.161 -11.861 1.00 0.00 C ATOM 25 CE1 HIS A 3 4.342 -3.289 -10.838 1.00 0.00 C ATOM 26 NE2 HIS A 3 3.048 -3.349 -11.183 1.00 0.00 N ATOM 0 H HIS A 3 5.185 0.486 -9.913 1.00 0.00 H new ATOM 0 HA HIS A 3 4.043 2.047 -12.115 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.291 0.091 -13.272 1.00 0.00 H new ATOM 0 HB3 HIS A 3 5.028 -0.036 -13.078 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.802 -1.878 -12.274 1.00 0.00 H new ATOM 0 HE1 HIS A 3 4.871 -4.062 -10.301 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.400 -4.113 -10.989 1.00 0.00 H new ATOM 34 N TRP A 4 1.642 1.346 -11.322 1.00 0.00 N ATOM 35 CA TRP A 4 0.301 1.365 -10.721 1.00 0.00 C ATOM 36 C TRP A 4 -0.505 0.141 -11.177 1.00 0.00 C ATOM 37 O TRP A 4 -0.522 -0.203 -12.360 1.00 0.00 O ATOM 38 CB TRP A 4 -0.418 2.678 -11.084 1.00 0.00 C ATOM 39 CG TRP A 4 -0.049 3.832 -10.200 1.00 0.00 C ATOM 40 CD1 TRP A 4 0.950 4.717 -10.421 1.00 0.00 C ATOM 41 CD2 TRP A 4 -0.633 4.198 -8.913 1.00 0.00 C ATOM 42 NE1 TRP A 4 1.049 5.574 -9.341 1.00 0.00 N ATOM 43 CE2 TRP A 4 0.114 5.280 -8.371 1.00 0.00 C ATOM 44 CE3 TRP A 4 -1.701 3.705 -8.133 1.00 0.00 C ATOM 45 CZ2 TRP A 4 -0.165 5.829 -7.110 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -1.979 4.230 -6.858 1.00 0.00 C ATOM 47 CH2 TRP A 4 -1.214 5.292 -6.346 1.00 0.00 C ATOM 0 H TRP A 4 1.622 1.557 -12.320 1.00 0.00 H new ATOM 0 HA TRP A 4 0.393 1.317 -9.636 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.186 2.935 -12.118 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.495 2.519 -11.029 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.573 4.749 -11.303 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.730 6.330 -9.270 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.317 2.908 -8.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.420 6.654 -6.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.784 3.815 -6.270 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.432 5.694 -5.368 1.00 0.00 H new ATOM 58 N GLU A 5 -1.199 -0.504 -10.237 1.00 0.00 N ATOM 59 CA GLU A 5 -2.074 -1.661 -10.458 1.00 0.00 C ATOM 60 C GLU A 5 -3.540 -1.225 -10.295 1.00 0.00 C ATOM 61 O GLU A 5 -4.260 -1.693 -9.409 1.00 0.00 O ATOM 62 CB GLU A 5 -1.733 -2.792 -9.470 1.00 0.00 C ATOM 63 CG GLU A 5 -0.264 -3.230 -9.462 1.00 0.00 C ATOM 64 CD GLU A 5 -0.024 -4.338 -8.434 1.00 0.00 C ATOM 65 OE1 GLU A 5 -0.367 -4.117 -7.253 1.00 0.00 O ATOM 66 OE2 GLU A 5 0.508 -5.394 -8.848 1.00 0.00 O ATOM 0 H GLU A 5 -1.166 -0.223 -9.257 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.922 -2.041 -11.468 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.005 -2.469 -8.465 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.352 -3.657 -9.705 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.019 -3.583 -10.454 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.372 -2.375 -9.234 1.00 0.00 H new ATOM 73 N GLY A 6 -3.978 -0.262 -11.113 1.00 0.00 N ATOM 74 CA GLY A 6 -5.267 0.404 -10.930 1.00 0.00 C ATOM 75 C GLY A 6 -5.237 1.271 -9.665 1.00 0.00 C ATOM 76 O GLY A 6 -4.869 2.442 -9.726 1.00 0.00 O ATOM 0 H GLY A 6 -3.449 0.075 -11.917 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.492 1.022 -11.799 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.061 -0.339 -10.853 1.00 0.00 H new ATOM 80 N ASN A 7 -5.571 0.672 -8.517 1.00 0.00 N ATOM 81 CA ASN A 7 -5.705 1.335 -7.216 1.00 0.00 C ATOM 82 C ASN A 7 -4.476 1.208 -6.289 1.00 0.00 C ATOM 83 O ASN A 7 -4.443 1.899 -5.270 1.00 0.00 O ATOM 84 CB ASN A 7 -6.961 0.791 -6.510 1.00 0.00 C ATOM 85 CG ASN A 7 -8.249 1.360 -7.087 1.00 0.00 C ATOM 86 OD1 ASN A 7 -8.733 0.936 -8.123 1.00 0.00 O ATOM 87 ND2 ASN A 7 -8.841 2.335 -6.424 1.00 0.00 N ATOM 0 H ASN A 7 -5.763 -0.329 -8.467 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.791 2.402 -7.422 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -6.979 -0.296 -6.594 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.907 1.028 -5.447 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.709 2.739 -6.777 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.431 2.685 -5.558 1.00 0.00 H new ATOM 94 N LYS A 8 -3.472 0.378 -6.618 1.00 0.00 N ATOM 95 CA LYS A 8 -2.247 0.195 -5.809 1.00 0.00 C ATOM 96 C LYS A 8 -0.992 0.690 -6.528 1.00 0.00 C ATOM 97 O LYS A 8 -0.946 0.679 -7.754 1.00 0.00 O ATOM 98 CB LYS A 8 -2.047 -1.289 -5.461 1.00 0.00 C ATOM 99 CG LYS A 8 -2.984 -1.816 -4.366 1.00 0.00 C ATOM 100 CD LYS A 8 -2.736 -3.313 -4.100 1.00 0.00 C ATOM 101 CE LYS A 8 -1.312 -3.648 -3.625 1.00 0.00 C ATOM 102 NZ LYS A 8 -0.964 -2.973 -2.360 1.00 0.00 N ATOM 0 H LYS A 8 -3.485 -0.193 -7.463 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.388 0.787 -4.905 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.192 -1.884 -6.363 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.015 -1.439 -5.142 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.830 -1.250 -3.447 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.021 -1.663 -4.665 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.447 -3.658 -3.349 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.941 -3.871 -5.014 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.220 -4.726 -3.495 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.598 -3.358 -4.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.002 -3.245 -2.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.008 -1.942 -2.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.637 -3.255 -1.619 1.00 0.00 H new ATOM 116 N LEU A 9 0.043 1.024 -5.750 1.00 0.00 N ATOM 117 CA LEU A 9 1.394 1.361 -6.202 1.00 0.00 C ATOM 118 C LEU A 9 2.351 0.206 -5.875 1.00 0.00 C ATOM 119 O LEU A 9 2.335 -0.276 -4.743 1.00 0.00 O ATOM 120 CB LEU A 9 1.835 2.641 -5.455 1.00 0.00 C ATOM 121 CG LEU A 9 3.246 3.158 -5.812 1.00 0.00 C ATOM 122 CD1 LEU A 9 3.331 3.741 -7.225 1.00 0.00 C ATOM 123 CD2 LEU A 9 3.663 4.264 -4.838 1.00 0.00 C ATOM 0 H LEU A 9 -0.045 1.068 -4.735 1.00 0.00 H new ATOM 0 HA LEU A 9 1.409 1.527 -7.279 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.113 3.431 -5.663 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.797 2.448 -4.383 1.00 0.00 H new ATOM 0 HG LEU A 9 3.906 2.293 -5.749 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.347 4.087 -7.415 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.067 2.973 -7.952 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.640 4.579 -7.315 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.659 4.622 -5.098 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.954 5.089 -4.899 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.673 3.869 -3.822 1.00 0.00 H new ATOM 135 N VAL A 10 3.174 -0.229 -6.840 1.00 0.00 N ATOM 136 CA VAL A 10 4.211 -1.257 -6.640 1.00 0.00 C ATOM 137 C VAL A 10 5.547 -0.796 -7.232 1.00 0.00 C ATOM 138 O VAL A 10 5.611 -0.322 -8.367 1.00 0.00 O ATOM 139 CB VAL A 10 3.765 -2.614 -7.227 1.00 0.00 C ATOM 140 CG1 VAL A 10 4.903 -3.648 -7.252 1.00 0.00 C ATOM 141 CG2 VAL A 10 2.643 -3.225 -6.378 1.00 0.00 C ATOM 0 H VAL A 10 3.139 0.127 -7.795 1.00 0.00 H new ATOM 0 HA VAL A 10 4.354 -1.399 -5.569 1.00 0.00 H new ATOM 0 HB VAL A 10 3.435 -2.401 -8.244 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.535 -4.583 -7.674 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.723 -3.272 -7.863 1.00 0.00 H new ATOM 0 HG13 VAL A 10 5.258 -3.823 -6.236 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.342 -4.181 -6.807 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.001 -3.381 -5.360 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.789 -2.548 -6.363 1.00 0.00 H new ATOM 151 N CYS A 11 6.633 -0.975 -6.472 1.00 0.00 N ATOM 152 CA CYS A 11 7.998 -0.603 -6.842 1.00 0.00 C ATOM 153 C CYS A 11 8.944 -1.809 -6.771 1.00 0.00 C ATOM 154 O CYS A 11 8.666 -2.801 -6.103 1.00 0.00 O ATOM 155 CB CYS A 11 8.477 0.523 -5.914 1.00 0.00 C ATOM 156 SG CYS A 11 7.471 2.034 -5.876 1.00 0.00 S ATOM 0 H CYS A 11 6.580 -1.400 -5.546 1.00 0.00 H new ATOM 0 HA CYS A 11 8.004 -0.252 -7.874 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.534 0.127 -4.900 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.491 0.797 -6.207 1.00 0.00 H new