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= -2.7! C(o=-2.7!,f=-4.7!) USER MOD Single : A 67 GLN : amide:sc= 0.383 K(o=0.38,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 -3.626 2.445 -2.181 1.00 0.00 N ATOM 2 CA HIS A 61 -2.247 2.644 -2.624 1.00 0.00 C ATOM 3 C HIS A 61 -1.223 2.221 -1.553 1.00 0.00 C ATOM 4 O HIS A 61 -1.587 1.750 -0.480 1.00 0.00 O ATOM 5 CB HIS A 61 -2.044 4.038 -3.244 1.00 0.00 C ATOM 6 CG HIS A 61 -0.708 4.192 -3.922 1.00 0.00 C ATOM 7 ND1 HIS A 61 0.201 5.195 -3.679 1.00 0.00 N ATOM 8 CD2 HIS A 61 -0.083 3.245 -4.689 1.00 0.00 C ATOM 9 CE1 HIS A 61 1.357 4.852 -4.269 1.00 0.00 C ATOM 10 NE2 HIS A 61 1.235 3.652 -4.853 1.00 0.00 N ATOM 0 HA HIS A 61 -2.044 1.959 -3.447 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -2.837 4.226 -3.968 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -2.139 4.794 -2.464 1.00 0.00 H new ATOM 0 HD1 HIS A 61 0.028 6.047 -3.146 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -0.531 2.349 -5.091 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.253 5.454 -4.273 1.00 0.00 H new ATOM 18 N GLY A 62 0.067 2.192 -1.904 1.00 0.00 N ATOM 19 CA GLY A 62 1.041 1.357 -1.215 1.00 0.00 C ATOM 20 C GLY A 62 2.169 0.815 -2.083 1.00 0.00 C ATOM 21 O GLY A 62 2.802 -0.142 -1.651 1.00 0.00 O ATOM 0 H GLY A 62 0.457 2.744 -2.668 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.478 1.935 -0.401 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.517 0.515 -0.763 1.00 0.00 H new ATOM 25 N GLY A 63 2.390 1.309 -3.306 1.00 0.00 N ATOM 26 CA GLY A 63 3.471 0.850 -4.175 1.00 0.00 C ATOM 27 C GLY A 63 2.981 0.719 -5.609 1.00 0.00 C ATOM 28 O GLY A 63 3.260 1.583 -6.430 1.00 0.00 O ATOM 0 H GLY A 63 1.817 2.044 -3.721 1.00 0.00 H new ATOM 0 HA2 GLY A 63 4.304 1.552 -4.131 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.846 -0.111 -3.823 1.00 0.00 H new ATOM 32 N GLY A 64 2.242 -0.352 -5.911 1.00 0.00 N ATOM 33 CA GLY A 64 1.815 -0.631 -7.281 1.00 0.00 C ATOM 34 C GLY A 64 1.166 -2.000 -7.468 1.00 0.00 C ATOM 35 O GLY A 64 1.174 -2.523 -8.575 1.00 0.00 O ATOM 0 H GLY A 64 1.928 -1.038 -5.225 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.109 0.139 -7.594 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.679 -0.558 -7.941 1.00 0.00 H new ATOM 39 N TRP A 65 0.663 -2.608 -6.391 1.00 0.00 N ATOM 40 CA TRP A 65 0.228 -4.001 -6.346 1.00 0.00 C ATOM 41 C TRP A 65 -1.195 -4.053 -5.781 1.00 0.00 C ATOM 42 O TRP A 65 -2.005 -3.223 -6.149 1.00 0.00 O ATOM 43 CB TRP A 65 1.289 -4.796 -5.571 1.00 0.00 C ATOM 44 CG TRP A 65 1.968 -4.064 -4.474 1.00 0.00 C ATOM 45 CD1 TRP A 65 1.356 -3.317 -3.540 1.00 0.00 C ATOM 46 CD2 TRP A 65 3.397 -3.936 -4.242 1.00 0.00 C ATOM 47 NE1 TRP A 65 2.314 -2.619 -2.853 1.00 0.00 N ATOM 48 CE2 TRP A 65 3.596 -2.993 -3.200 1.00 0.00 C ATOM 49 CE3 TRP A 65 4.535 -4.527 -4.820 1.00 0.00 C ATOM 50 CZ2 TRP A 65 4.875 -2.610 -2.768 1.00 0.00 C ATOM 51 CZ3 TRP A 65 5.831 -4.167 -4.391 1.00 0.00 C ATOM 52 CH2 TRP A 65 6.000 -3.210 -3.367 1.00 0.00 C ATOM 0 H TRP A 65 0.545 -2.127 -5.499 1.00 0.00 H new ATOM 0 HA TRP A 65 0.158 -4.470 -7.328 1.00 0.00 H new ATOM 0 HB2 TRP A 65 0.816 -5.684 -5.152 1.00 0.00 H new ATOM 0 HB3 TRP A 65 2.046 -5.140 -6.276 1.00 0.00 H new ATOM 0 HD1 TRP A 65 0.292 -3.274 -3.361 1.00 0.00 H new ATOM 0 HE1 TRP A 65 2.103 -1.901 -2.160 1.00 0.00 H new ATOM 0 HE3 TRP A 65 4.416 -5.264 -5.600 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 4.995 -1.869 -1.991 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 6.696 -4.625 -4.848 1.00 0.00 H new ATOM 0 HH2 TRP A 65 6.993 -2.937 -3.042 1.00 0.00 H new ATOM 63 N GLY A 66 -1.513 -4.980 -4.878 1.00 0.00 N ATOM 64 CA GLY A 66 -2.868 -5.169 -4.352 1.00 0.00 C ATOM 65 C GLY A 66 -3.324 -4.113 -3.337 1.00 0.00 C ATOM 66 O GLY A 66 -4.405 -4.246 -2.779 1.00 0.00 O ATOM 0 H GLY A 66 -0.831 -5.629 -4.486 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.568 -5.174 -5.187 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.925 -6.151 -3.882 1.00 0.00 H new ATOM 70 N GLN A 67 -2.486 -3.115 -3.049 1.00 0.00 N ATOM 71 CA GLN A 67 -2.740 -1.996 -2.175 1.00 0.00 C ATOM 72 C GLN A 67 -3.535 -0.916 -2.926 1.00 0.00 C ATOM 73 O GLN A 67 -4.561 -0.456 -2.428 1.00 0.00 O ATOM 74 CB GLN A 67 -1.371 -1.481 -1.675 1.00 0.00 C ATOM 75 CG GLN A 67 -0.908 -2.126 -0.360 1.00 0.00 C ATOM 76 CD GLN A 67 -1.967 -1.890 0.706 1.00 0.00 C ATOM 77 OE1 GLN A 67 -2.483 -2.821 1.306 1.00 0.00 O ATOM 78 NE2 GLN A 67 -2.398 -0.649 0.837 1.00 0.00 N ATOM 0 H GLN A 67 -1.551 -3.076 -3.455 1.00 0.00 H new ATOM 0 HA GLN A 67 -3.346 -2.285 -1.317 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.621 -1.667 -2.444 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -1.427 -0.401 -1.539 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.747 -3.195 -0.501 1.00 0.00 H new ATOM 0 HG3 GLN A 67 0.044 -1.699 -0.046 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -1.945 0.105 0.322 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -3.184 -0.445 1.454 1.00 0.00 H new ATOM 87 N PRO A 68 -3.068 -0.414 -4.084 1.00 0.00 N ATOM 88 CA PRO A 68 -3.913 0.382 -4.965 1.00 0.00 C ATOM 89 C PRO A 68 -4.999 -0.503 -5.585 1.00 0.00 C ATOM 90 O PRO A 68 -4.922 -1.730 -5.546 1.00 0.00 O ATOM 91 CB PRO A 68 -2.972 1.010 -5.995 1.00 0.00 C ATOM 92 CG PRO A 68 -1.771 0.065 -6.015 1.00 0.00 C ATOM 93 CD PRO A 68 -1.711 -0.477 -4.591 1.00 0.00 C ATOM 0 HA PRO A 68 -4.451 1.172 -4.441 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -3.442 1.080 -6.976 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -2.681 2.020 -5.708 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -1.904 -0.736 -6.743 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -0.854 0.589 -6.282 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.336 -1.501 -4.578 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.036 0.117 -3.975 1.00 0.00 H new TER 101 PRO A 68