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= -3.23! C(o=-3.2!,f=-6.2!) USER MOD Single : A 67 GLN : amide:sc= 0.771 K(o=0.77,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 -3.536 2.856 -2.280 1.00 0.00 N ATOM 2 CA HIS A 61 -2.179 2.743 -2.786 1.00 0.00 C ATOM 3 C HIS A 61 -1.192 2.274 -1.697 1.00 0.00 C ATOM 4 O HIS A 61 -1.609 1.781 -0.646 1.00 0.00 O ATOM 5 CB HIS A 61 -1.790 4.011 -3.571 1.00 0.00 C ATOM 6 CG HIS A 61 -0.569 3.846 -4.444 1.00 0.00 C ATOM 7 ND1 HIS A 61 0.335 4.830 -4.776 1.00 0.00 N ATOM 8 CD2 HIS A 61 -0.083 2.664 -4.934 1.00 0.00 C ATOM 9 CE1 HIS A 61 1.350 4.245 -5.436 1.00 0.00 C ATOM 10 NE2 HIS A 61 1.150 2.921 -5.513 1.00 0.00 N ATOM 0 HA HIS A 61 -2.122 1.939 -3.520 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -2.632 4.311 -4.195 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -1.612 4.822 -2.865 1.00 0.00 H new ATOM 0 HD1 HIS A 61 0.250 5.823 -4.560 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -0.573 1.703 -4.879 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.203 4.766 -5.845 1.00 0.00 H new ATOM 18 N GLY A 62 0.108 2.228 -2.014 1.00 0.00 N ATOM 19 CA GLY A 62 1.059 1.424 -1.264 1.00 0.00 C ATOM 20 C GLY A 62 2.209 0.816 -2.058 1.00 0.00 C ATOM 21 O GLY A 62 2.809 -0.113 -1.532 1.00 0.00 O ATOM 0 H GLY A 62 0.519 2.745 -2.791 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.481 2.044 -0.473 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.514 0.615 -0.779 1.00 0.00 H new ATOM 25 N GLY A 63 2.484 1.217 -3.304 1.00 0.00 N ATOM 26 CA GLY A 63 3.628 0.716 -4.067 1.00 0.00 C ATOM 27 C GLY A 63 3.263 0.575 -5.538 1.00 0.00 C ATOM 28 O GLY A 63 3.782 1.314 -6.365 1.00 0.00 O ATOM 0 H GLY A 63 1.918 1.898 -3.810 1.00 0.00 H new ATOM 0 HA2 GLY A 63 4.472 1.397 -3.959 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.944 -0.249 -3.670 1.00 0.00 H new ATOM 32 N GLY A 64 2.349 -0.346 -5.857 1.00 0.00 N ATOM 33 CA GLY A 64 1.878 -0.532 -7.232 1.00 0.00 C ATOM 34 C GLY A 64 1.118 -1.837 -7.471 1.00 0.00 C ATOM 35 O GLY A 64 1.033 -2.292 -8.606 1.00 0.00 O ATOM 0 H GLY A 64 1.920 -0.976 -5.179 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.231 0.304 -7.497 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.735 -0.497 -7.904 1.00 0.00 H new ATOM 39 N TRP A 65 0.621 -2.480 -6.410 1.00 0.00 N ATOM 40 CA TRP A 65 0.271 -3.903 -6.406 1.00 0.00 C ATOM 41 C TRP A 65 -1.139 -4.090 -5.827 1.00 0.00 C ATOM 42 O TRP A 65 -2.056 -3.400 -6.254 1.00 0.00 O ATOM 43 CB TRP A 65 1.397 -4.649 -5.664 1.00 0.00 C ATOM 44 CG TRP A 65 1.996 -3.944 -4.503 1.00 0.00 C ATOM 45 CD1 TRP A 65 1.312 -3.200 -3.614 1.00 0.00 C ATOM 46 CD2 TRP A 65 3.405 -3.843 -4.142 1.00 0.00 C ATOM 47 NE1 TRP A 65 2.210 -2.566 -2.804 1.00 0.00 N ATOM 48 CE2 TRP A 65 3.510 -2.960 -3.035 1.00 0.00 C ATOM 49 CE3 TRP A 65 4.602 -4.389 -4.646 1.00 0.00 C ATOM 50 CZ2 TRP A 65 4.741 -2.627 -2.454 1.00 0.00 C ATOM 51 CZ3 TRP A 65 5.845 -4.073 -4.066 1.00 0.00 C ATOM 52 CH2 TRP A 65 5.917 -3.192 -2.973 1.00 0.00 C ATOM 0 H TRP A 65 0.448 -2.019 -5.517 1.00 0.00 H new ATOM 0 HA TRP A 65 0.211 -4.330 -7.407 1.00 0.00 H new ATOM 0 HB2 TRP A 65 1.005 -5.606 -5.319 1.00 0.00 H new ATOM 0 HB3 TRP A 65 2.191 -4.869 -6.378 1.00 0.00 H new ATOM 0 HD1 TRP A 65 0.237 -3.118 -3.552 1.00 0.00 H new ATOM 0 HE1 TRP A 65 1.946 -1.874 -2.102 1.00 0.00 H new ATOM 0 HE3 TRP A 65 4.565 -5.061 -5.491 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 4.785 -1.945 -1.618 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 6.749 -4.510 -4.463 1.00 0.00 H new ATOM 0 HH2 TRP A 65 6.874 -2.951 -2.534 1.00 0.00 H new ATOM 63 N GLY A 66 -1.354 -4.988 -4.858 1.00 0.00 N ATOM 64 CA GLY A 66 -2.694 -5.262 -4.328 1.00 0.00 C ATOM 65 C GLY A 66 -3.308 -4.059 -3.604 1.00 0.00 C ATOM 66 O GLY A 66 -4.497 -3.806 -3.740 1.00 0.00 O ATOM 0 H GLY A 66 -0.613 -5.539 -4.424 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.349 -5.559 -5.147 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.641 -6.105 -3.640 1.00 0.00 H new ATOM 70 N GLN A 67 -2.489 -3.285 -2.883 1.00 0.00 N ATOM 71 CA GLN A 67 -2.863 -2.123 -2.103 1.00 0.00 C ATOM 72 C GLN A 67 -3.747 -1.118 -2.860 1.00 0.00 C ATOM 73 O GLN A 67 -4.769 -0.699 -2.330 1.00 0.00 O ATOM 74 CB GLN A 67 -1.565 -1.470 -1.582 1.00 0.00 C ATOM 75 CG GLN A 67 -1.158 -1.868 -0.160 1.00 0.00 C ATOM 76 CD GLN A 67 -2.312 -1.591 0.797 1.00 0.00 C ATOM 77 OE1 GLN A 67 -2.874 -2.495 1.403 1.00 0.00 O ATOM 78 NE2 GLN A 67 -2.775 -0.354 0.819 1.00 0.00 N ATOM 0 H GLN A 67 -1.488 -3.474 -2.832 1.00 0.00 H new ATOM 0 HA GLN A 67 -3.490 -2.451 -1.274 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.751 -1.726 -2.260 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -1.682 -0.387 -1.619 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.892 -2.925 -0.129 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -0.275 -1.308 0.147 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -2.289 0.382 0.306 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -3.618 -0.134 1.349 1.00 0.00 H new ATOM 87 N PRO A 68 -3.359 -0.664 -4.062 1.00 0.00 N ATOM 88 CA PRO A 68 -4.165 0.256 -4.854 1.00 0.00 C ATOM 89 C PRO A 68 -5.469 -0.338 -5.414 1.00 0.00 C ATOM 90 O PRO A 68 -6.095 0.328 -6.232 1.00 0.00 O ATOM 91 CB PRO A 68 -3.237 0.818 -5.947 1.00 0.00 C ATOM 92 CG PRO A 68 -2.063 -0.154 -5.978 1.00 0.00 C ATOM 93 CD PRO A 68 -2.002 -0.704 -4.564 1.00 0.00 C ATOM 0 HA PRO A 68 -4.540 1.050 -4.209 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -3.741 0.864 -6.912 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -2.910 1.830 -5.710 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -2.221 -0.948 -6.708 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -1.135 0.349 -6.251 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.613 -1.722 -4.558 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.338 -0.106 -3.941 1.00 0.00 H new TER 101 PRO A 68