USER MOD reduce.3.24.130724 H: found=0, std=0, add=44, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 44 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 61 HIS : no HE2:sc= -3.13! C(o=-3.1!,f=-6.2!) USER MOD Single : A 67 GLN : amide:sc= 0.351 K(o=0.35,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 -3.384 3.199 -2.160 1.00 0.00 N ATOM 2 CA HIS A 61 -2.050 2.986 -2.677 1.00 0.00 C ATOM 3 C HIS A 61 -1.130 2.323 -1.639 1.00 0.00 C ATOM 4 O HIS A 61 -1.605 1.728 -0.668 1.00 0.00 O ATOM 5 CB HIS A 61 -1.516 4.273 -3.338 1.00 0.00 C ATOM 6 CG HIS A 61 -0.351 4.036 -4.267 1.00 0.00 C ATOM 7 ND1 HIS A 61 0.673 4.920 -4.531 1.00 0.00 N ATOM 8 CD2 HIS A 61 -0.041 2.850 -4.877 1.00 0.00 C ATOM 9 CE1 HIS A 61 1.583 4.274 -5.283 1.00 0.00 C ATOM 10 NE2 HIS A 61 1.196 3.005 -5.484 1.00 0.00 N ATOM 0 HA HIS A 61 -2.080 2.252 -3.482 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -2.324 4.747 -3.895 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -1.212 4.973 -2.559 1.00 0.00 H new ATOM 0 HD1 HIS A 61 0.731 5.888 -4.214 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -0.649 1.957 -4.884 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.492 4.713 -5.668 1.00 0.00 H new ATOM 18 N GLY A 62 0.173 2.258 -1.934 1.00 0.00 N ATOM 19 CA GLY A 62 1.101 1.400 -1.221 1.00 0.00 C ATOM 20 C GLY A 62 2.263 0.851 -2.039 1.00 0.00 C ATOM 21 O GLY A 62 2.947 -0.011 -1.505 1.00 0.00 O ATOM 0 H GLY A 62 0.606 2.805 -2.678 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.507 1.959 -0.378 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.544 0.559 -0.808 1.00 0.00 H new ATOM 25 N GLY A 63 2.471 1.231 -3.307 1.00 0.00 N ATOM 26 CA GLY A 63 3.603 0.751 -4.100 1.00 0.00 C ATOM 27 C GLY A 63 3.228 0.603 -5.568 1.00 0.00 C ATOM 28 O GLY A 63 3.776 1.311 -6.407 1.00 0.00 O ATOM 0 H GLY A 63 1.860 1.877 -3.807 1.00 0.00 H new ATOM 0 HA2 GLY A 63 4.437 1.446 -4.004 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.941 -0.209 -3.710 1.00 0.00 H new ATOM 32 N GLY A 64 2.286 -0.296 -5.873 1.00 0.00 N ATOM 33 CA GLY A 64 1.835 -0.517 -7.251 1.00 0.00 C ATOM 34 C GLY A 64 1.199 -1.888 -7.482 1.00 0.00 C ATOM 35 O GLY A 64 1.268 -2.417 -8.585 1.00 0.00 O ATOM 0 H GLY A 64 1.820 -0.884 -5.182 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.114 0.256 -7.515 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.685 -0.404 -7.924 1.00 0.00 H new ATOM 39 N TRP A 65 0.641 -2.500 -6.437 1.00 0.00 N ATOM 40 CA TRP A 65 0.278 -3.914 -6.381 1.00 0.00 C ATOM 41 C TRP A 65 -1.135 -4.051 -5.797 1.00 0.00 C ATOM 42 O TRP A 65 -2.007 -3.274 -6.155 1.00 0.00 O ATOM 43 CB TRP A 65 1.391 -4.631 -5.596 1.00 0.00 C ATOM 44 CG TRP A 65 1.970 -3.890 -4.447 1.00 0.00 C ATOM 45 CD1 TRP A 65 1.278 -3.122 -3.587 1.00 0.00 C ATOM 46 CD2 TRP A 65 3.369 -3.787 -4.063 1.00 0.00 C ATOM 47 NE1 TRP A 65 2.161 -2.478 -2.767 1.00 0.00 N ATOM 48 CE2 TRP A 65 3.464 -2.887 -2.968 1.00 0.00 C ATOM 49 CE3 TRP A 65 4.564 -4.351 -4.547 1.00 0.00 C ATOM 50 CZ2 TRP A 65 4.693 -2.565 -2.372 1.00 0.00 C ATOM 51 CZ3 TRP A 65 5.805 -4.041 -3.959 1.00 0.00 C ATOM 52 CH2 TRP A 65 5.871 -3.150 -2.872 1.00 0.00 C ATOM 0 H TRP A 65 0.421 -2.004 -5.573 1.00 0.00 H new ATOM 0 HA TRP A 65 0.219 -4.389 -7.361 1.00 0.00 H new ATOM 0 HB2 TRP A 65 0.994 -5.577 -5.228 1.00 0.00 H new ATOM 0 HB3 TRP A 65 2.197 -4.872 -6.289 1.00 0.00 H new ATOM 0 HD1 TRP A 65 0.203 -3.030 -3.551 1.00 0.00 H new ATOM 0 HE1 TRP A 65 1.888 -1.773 -2.082 1.00 0.00 H new ATOM 0 HE3 TRP A 65 4.528 -5.033 -5.384 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 4.734 -1.877 -1.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 6.710 -4.489 -4.344 1.00 0.00 H new ATOM 0 HH2 TRP A 65 6.824 -2.915 -2.422 1.00 0.00 H new ATOM 63 N GLY A 66 -1.394 -5.000 -4.892 1.00 0.00 N ATOM 64 CA GLY A 66 -2.748 -5.278 -4.410 1.00 0.00 C ATOM 65 C GLY A 66 -3.355 -4.186 -3.519 1.00 0.00 C ATOM 66 O GLY A 66 -4.569 -4.162 -3.348 1.00 0.00 O ATOM 0 H GLY A 66 -0.676 -5.593 -4.476 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.400 -5.428 -5.270 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.734 -6.215 -3.853 1.00 0.00 H new ATOM 70 N GLN A 67 -2.537 -3.296 -2.941 1.00 0.00 N ATOM 71 CA GLN A 67 -2.952 -2.175 -2.130 1.00 0.00 C ATOM 72 C GLN A 67 -3.871 -1.225 -2.912 1.00 0.00 C ATOM 73 O GLN A 67 -4.991 -0.992 -2.462 1.00 0.00 O ATOM 74 CB GLN A 67 -1.690 -1.449 -1.614 1.00 0.00 C ATOM 75 CG GLN A 67 -1.296 -1.766 -0.173 1.00 0.00 C ATOM 76 CD GLN A 67 -2.493 -1.579 0.738 1.00 0.00 C ATOM 77 OE1 GLN A 67 -2.979 -2.517 1.350 1.00 0.00 O ATOM 78 NE2 GLN A 67 -3.075 -0.398 0.715 1.00 0.00 N ATOM 0 H GLN A 67 -1.523 -3.353 -3.039 1.00 0.00 H new ATOM 0 HA GLN A 67 -3.535 -2.535 -1.282 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.854 -1.702 -2.266 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -1.848 -0.374 -1.702 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.930 -2.790 -0.103 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -0.481 -1.114 0.143 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -2.649 0.370 0.196 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -3.951 -0.252 1.216 1.00 0.00 H new ATOM 87 N PRO A 68 -3.423 -0.625 -4.034 1.00 0.00 N ATOM 88 CA PRO A 68 -4.282 0.167 -4.900 1.00 0.00 C ATOM 89 C PRO A 68 -5.322 -0.735 -5.575 1.00 0.00 C ATOM 90 O PRO A 68 -5.115 -1.241 -6.678 1.00 0.00 O ATOM 91 CB PRO A 68 -3.344 0.888 -5.879 1.00 0.00 C ATOM 92 CG PRO A 68 -2.124 -0.027 -5.933 1.00 0.00 C ATOM 93 CD PRO A 68 -2.054 -0.581 -4.521 1.00 0.00 C ATOM 0 HA PRO A 68 -4.868 0.910 -4.360 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -3.802 1.007 -6.861 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -3.083 1.886 -5.526 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -2.245 -0.819 -6.672 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -1.219 0.521 -6.198 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.606 -1.575 -4.515 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.435 0.052 -3.885 1.00 0.00 H new TER 101 PRO A 68