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= -0.791 X(o=-0.79,f=-0.65) USER MOD Single : A 67 GLN : amide:sc= -1.22 X(o=-1.2,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 -2.905 2.875 -2.356 1.00 0.00 N ATOM 2 CA HIS A 61 -1.746 2.924 -3.248 1.00 0.00 C ATOM 3 C HIS A 61 -0.406 2.739 -2.544 1.00 0.00 C ATOM 4 O HIS A 61 0.595 3.404 -2.787 1.00 0.00 O ATOM 5 CB HIS A 61 -1.803 4.118 -4.194 1.00 0.00 C ATOM 6 CG HIS A 61 -0.926 3.976 -5.423 1.00 0.00 C ATOM 7 ND1 HIS A 61 -0.796 4.905 -6.433 1.00 0.00 N ATOM 8 CD2 HIS A 61 -0.131 2.906 -5.749 1.00 0.00 C ATOM 9 CE1 HIS A 61 0.050 4.396 -7.347 1.00 0.00 C ATOM 10 NE2 HIS A 61 0.470 3.177 -6.975 1.00 0.00 N ATOM 0 HA HIS A 61 -1.815 2.040 -3.882 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -2.835 4.267 -4.512 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -1.505 5.014 -3.650 1.00 0.00 H new ATOM 0 HD1 HIS A 61 -1.257 5.813 -6.479 1.00 0.00 H new ATOM 0 HD2 HIS A 61 0.004 2.012 -5.159 1.00 0.00 H new ATOM 0 HE1 HIS A 61 0.350 4.899 -8.255 1.00 0.00 H new ATOM 18 N GLY A 62 -0.392 1.659 -1.786 1.00 0.00 N ATOM 19 CA GLY A 62 0.746 1.079 -1.094 1.00 0.00 C ATOM 20 C GLY A 62 1.861 0.519 -1.965 1.00 0.00 C ATOM 21 O GLY A 62 2.398 -0.519 -1.590 1.00 0.00 O ATOM 0 H GLY A 62 -1.243 1.121 -1.625 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.173 1.841 -0.443 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.381 0.278 -0.451 1.00 0.00 H new ATOM 25 N GLY A 63 2.171 1.109 -3.117 1.00 0.00 N ATOM 26 CA GLY A 63 3.389 0.849 -3.877 1.00 0.00 C ATOM 27 C GLY A 63 3.143 0.452 -5.329 1.00 0.00 C ATOM 28 O GLY A 63 4.017 0.702 -6.150 1.00 0.00 O ATOM 0 H GLY A 63 1.565 1.800 -3.559 1.00 0.00 H new ATOM 0 HA2 GLY A 63 4.015 1.741 -3.856 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.950 0.055 -3.384 1.00 0.00 H new ATOM 32 N GLY A 64 1.967 -0.100 -5.661 1.00 0.00 N ATOM 33 CA GLY A 64 1.582 -0.272 -7.072 1.00 0.00 C ATOM 34 C GLY A 64 0.797 -1.539 -7.406 1.00 0.00 C ATOM 35 O GLY A 64 0.584 -1.818 -8.581 1.00 0.00 O ATOM 0 H GLY A 64 1.276 -0.430 -4.987 1.00 0.00 H new ATOM 0 HA2 GLY A 64 0.986 0.590 -7.372 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.488 -0.260 -7.678 1.00 0.00 H new ATOM 39 N TRP A 65 0.386 -2.321 -6.404 1.00 0.00 N ATOM 40 CA TRP A 65 -0.002 -3.726 -6.593 1.00 0.00 C ATOM 41 C TRP A 65 -1.325 -4.026 -5.876 1.00 0.00 C ATOM 42 O TRP A 65 -2.333 -3.399 -6.183 1.00 0.00 O ATOM 43 CB TRP A 65 1.201 -4.586 -6.155 1.00 0.00 C ATOM 44 CG TRP A 65 1.995 -3.988 -5.045 1.00 0.00 C ATOM 45 CD1 TRP A 65 1.471 -3.442 -3.932 1.00 0.00 C ATOM 46 CD2 TRP A 65 3.421 -3.693 -5.012 1.00 0.00 C ATOM 47 NE1 TRP A 65 2.442 -2.713 -3.305 1.00 0.00 N ATOM 48 CE2 TRP A 65 3.687 -2.890 -3.869 1.00 0.00 C ATOM 49 CE3 TRP A 65 4.503 -3.996 -5.856 1.00 0.00 C ATOM 50 CZ2 TRP A 65 4.976 -2.431 -3.558 1.00 0.00 C ATOM 51 CZ3 TRP A 65 5.800 -3.536 -5.565 1.00 0.00 C ATOM 52 CH2 TRP A 65 6.038 -2.760 -4.415 1.00 0.00 C ATOM 0 H TRP A 65 0.312 -2.000 -5.439 1.00 0.00 H new ATOM 0 HA TRP A 65 -0.217 -3.966 -7.634 1.00 0.00 H new ATOM 0 HB2 TRP A 65 0.841 -5.567 -5.844 1.00 0.00 H new ATOM 0 HB3 TRP A 65 1.855 -4.744 -7.013 1.00 0.00 H new ATOM 0 HD1 TRP A 65 0.453 -3.560 -3.591 1.00 0.00 H new ATOM 0 HE1 TRP A 65 2.265 -2.104 -2.506 1.00 0.00 H new ATOM 0 HE3 TRP A 65 4.336 -4.591 -6.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 5.148 -1.835 -2.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 6.618 -3.779 -6.227 1.00 0.00 H new ATOM 0 HH2 TRP A 65 7.038 -2.418 -4.192 1.00 0.00 H new ATOM 63 N GLY A 66 -1.338 -4.920 -4.884 1.00 0.00 N ATOM 64 CA GLY A 66 -2.561 -5.302 -4.172 1.00 0.00 C ATOM 65 C GLY A 66 -3.085 -4.212 -3.230 1.00 0.00 C ATOM 66 O GLY A 66 -4.202 -4.303 -2.730 1.00 0.00 O ATOM 0 H GLY A 66 -0.501 -5.400 -4.552 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.335 -5.545 -4.900 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.369 -6.207 -3.596 1.00 0.00 H new ATOM 70 N GLN A 67 -2.289 -3.172 -2.957 1.00 0.00 N ATOM 71 CA GLN A 67 -2.674 -2.080 -2.088 1.00 0.00 C ATOM 72 C GLN A 67 -3.550 -1.077 -2.859 1.00 0.00 C ATOM 73 O GLN A 67 -4.612 -0.709 -2.361 1.00 0.00 O ATOM 74 CB GLN A 67 -1.455 -1.435 -1.431 1.00 0.00 C ATOM 75 CG GLN A 67 -0.845 -2.279 -0.299 1.00 0.00 C ATOM 76 CD GLN A 67 0.134 -3.328 -0.794 1.00 0.00 C ATOM 77 OE1 GLN A 67 -0.233 -4.330 -1.384 1.00 0.00 O ATOM 78 NE2 GLN A 67 1.420 -3.086 -0.648 1.00 0.00 N ATOM 0 H GLN A 67 -1.350 -3.074 -3.343 1.00 0.00 H new ATOM 0 HA GLN A 67 -3.278 -2.470 -1.269 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.694 -1.258 -2.191 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -1.740 -0.461 -1.033 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.336 -1.619 0.403 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -1.647 -2.771 0.251 1.00 0.00 H new ATOM 0 HE21 GLN A 67 1.729 -2.248 -0.155 1.00 0.00 H new ATOM 0 HE22 GLN A 67 2.108 -3.736 -1.028 1.00 0.00 H new ATOM 87 N PRO A 68 -3.154 -0.598 -4.056 1.00 0.00 N ATOM 88 CA PRO A 68 -4.061 0.097 -4.969 1.00 0.00 C ATOM 89 C PRO A 68 -5.059 -0.874 -5.636 1.00 0.00 C ATOM 90 O PRO A 68 -5.131 -0.952 -6.862 1.00 0.00 O ATOM 91 CB PRO A 68 -3.152 0.814 -5.978 1.00 0.00 C ATOM 92 CG PRO A 68 -1.928 -0.094 -6.039 1.00 0.00 C ATOM 93 CD PRO A 68 -1.815 -0.666 -4.628 1.00 0.00 C ATOM 0 HA PRO A 68 -4.696 0.813 -4.447 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -3.630 0.914 -6.953 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -2.893 1.819 -5.645 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -2.054 -0.884 -6.780 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -1.033 0.463 -6.316 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.453 -1.694 -4.652 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.106 -0.092 -4.031 1.00 0.00 H new TER 101 PRO A 68