USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 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 1 PHE N :NH3+ 150:sc= 0.333 (180deg=0.0599) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= -0.863! C(o=-0.86!,f=-2.1!) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.392 0.886 0.812 1.00 0.00 N ATOM 2 CA PHE A 1 2.568 1.406 0.043 1.00 0.00 C ATOM 3 C PHE A 1 2.877 0.465 -1.164 1.00 0.00 C ATOM 4 O PHE A 1 2.797 0.873 -2.322 1.00 0.00 O ATOM 5 CB PHE A 1 3.817 1.647 0.958 1.00 0.00 C ATOM 6 CG PHE A 1 3.575 2.228 2.363 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.208 3.566 2.534 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.620 1.379 3.474 1.00 0.00 C ATOM 9 CE1 PHE A 1 2.883 4.045 3.801 1.00 0.00 C ATOM 10 CE2 PHE A 1 3.297 1.859 4.739 1.00 0.00 C ATOM 11 CZ PHE A 1 2.928 3.193 4.903 1.00 0.00 C ATOM 0 H1 PHE A 1 1.485 1.154 1.812 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.517 1.293 0.425 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.357 -0.150 0.733 1.00 0.00 H new ATOM 0 HA PHE A 1 2.309 2.387 -0.356 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.336 0.696 1.074 1.00 0.00 H new ATOM 0 HB3 PHE A 1 4.495 2.318 0.430 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.176 4.229 1.682 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.907 0.345 3.349 1.00 0.00 H new ATOM 0 HE1 PHE A 1 2.596 5.078 3.930 1.00 0.00 H new ATOM 0 HE2 PHE A 1 3.332 1.199 5.593 1.00 0.00 H new ATOM 0 HZ PHE A 1 2.677 3.567 5.885 1.00 0.00 H new ATOM 21 N GLN A 2 3.201 -0.808 -0.872 1.00 0.00 N ATOM 22 CA GLN A 2 3.211 -1.912 -1.878 1.00 0.00 C ATOM 23 C GLN A 2 1.795 -2.429 -2.304 1.00 0.00 C ATOM 24 O GLN A 2 1.570 -2.687 -3.489 1.00 0.00 O ATOM 25 CB GLN A 2 4.061 -3.088 -1.308 1.00 0.00 C ATOM 26 CG GLN A 2 5.575 -2.827 -1.096 1.00 0.00 C ATOM 27 CD GLN A 2 6.468 -3.023 -2.326 1.00 0.00 C ATOM 28 OE1 GLN A 2 7.097 -4.058 -2.512 1.00 0.00 O ATOM 29 NE2 GLN A 2 6.566 -2.049 -3.197 1.00 0.00 N ATOM 0 H GLN A 2 3.465 -1.111 0.065 1.00 0.00 H new ATOM 0 HA GLN A 2 3.645 -1.502 -2.790 1.00 0.00 H new ATOM 0 HB2 GLN A 2 3.631 -3.383 -0.351 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.955 -3.939 -1.981 1.00 0.00 H new ATOM 0 HG2 GLN A 2 5.701 -1.805 -0.739 1.00 0.00 H new ATOM 0 HG3 GLN A 2 5.930 -3.487 -0.305 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.047 -1.182 -3.054 1.00 0.00 H new ATOM 0 HE22 GLN A 2 7.161 -2.157 -4.018 1.00 0.00 H new ATOM 38 N TRP A 3 0.876 -2.637 -1.343 1.00 0.00 N ATOM 39 CA TRP A 3 -0.461 -3.237 -1.595 1.00 0.00 C ATOM 40 C TRP A 3 -1.597 -2.202 -1.935 1.00 0.00 C ATOM 41 O TRP A 3 -1.399 -0.985 -1.945 1.00 0.00 O ATOM 42 CB TRP A 3 -0.755 -4.195 -0.395 1.00 0.00 C ATOM 43 CG TRP A 3 -1.400 -3.583 0.865 1.00 0.00 C ATOM 44 CD1 TRP A 3 -2.781 -3.661 1.092 1.00 0.00 C ATOM 45 CD2 TRP A 3 -0.908 -2.784 1.888 1.00 0.00 C ATOM 46 NE1 TRP A 3 -3.196 -2.859 2.160 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.015 -2.356 2.666 1.00 0.00 C ATOM 48 CE3 TRP A 3 0.403 -2.376 2.236 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -1.819 -1.533 3.796 1.00 0.00 C ATOM 50 CZ3 TRP A 3 0.576 -1.595 3.383 1.00 0.00 C ATOM 51 CH2 TRP A 3 -0.518 -1.177 4.149 1.00 0.00 C ATOM 0 H TRP A 3 1.034 -2.395 -0.365 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.447 -3.813 -2.521 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.407 -4.992 -0.753 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.185 -4.661 -0.099 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.451 -4.273 0.507 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.147 -2.687 2.487 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.250 -2.662 1.629 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.661 -1.186 4.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.573 -1.309 3.683 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.352 -0.570 5.027 1.00 0.00 H new ATOM 62 N GLN A 4 -2.812 -2.723 -2.180 1.00 0.00 N ATOM 63 CA GLN A 4 -4.051 -1.910 -2.362 1.00 0.00 C ATOM 64 C GLN A 4 -5.031 -1.993 -1.131 1.00 0.00 C ATOM 65 O GLN A 4 -4.824 -1.267 -0.155 1.00 0.00 O ATOM 66 CB GLN A 4 -4.618 -2.109 -3.805 1.00 0.00 C ATOM 67 CG GLN A 4 -4.625 -3.525 -4.450 1.00 0.00 C ATOM 68 CD GLN A 4 -5.436 -4.581 -3.706 1.00 0.00 C ATOM 69 OE1 GLN A 4 -6.659 -4.548 -3.633 1.00 0.00 O ATOM 70 NE2 GLN A 4 -4.777 -5.455 -2.993 1.00 0.00 N ATOM 0 H GLN A 4 -2.974 -3.727 -2.260 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.823 -0.844 -2.333 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.647 -1.749 -3.801 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -4.054 -1.454 -4.468 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -5.014 -3.441 -5.465 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.595 -3.873 -4.531 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.759 -5.492 -3.045 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -5.280 -6.100 -2.384 1.00 0.00 H new ATOM 79 N ARG A 5 -6.082 -2.839 -1.139 1.00 0.00 N ATOM 80 CA ARG A 5 -7.026 -3.017 0.012 1.00 0.00 C ATOM 81 C ARG A 5 -7.144 -4.521 0.471 1.00 0.00 C ATOM 82 O ARG A 5 -8.219 -5.129 0.517 1.00 0.00 O ATOM 83 CB ARG A 5 -8.352 -2.293 -0.367 1.00 0.00 C ATOM 84 CG ARG A 5 -9.526 -2.490 0.626 1.00 0.00 C ATOM 85 CD ARG A 5 -10.621 -1.408 0.608 1.00 0.00 C ATOM 86 NE ARG A 5 -10.282 -0.348 1.599 1.00 0.00 N ATOM 87 CZ ARG A 5 -11.165 0.377 2.290 1.00 0.00 C ATOM 88 NH1 ARG A 5 -12.456 0.364 2.059 1.00 0.00 N ATOM 89 NH2 ARG A 5 -10.724 1.141 3.247 1.00 0.00 N ATOM 0 H ARG A 5 -6.311 -3.425 -1.942 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.651 -2.549 0.922 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.150 -1.226 -0.457 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.668 -2.642 -1.350 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -9.993 -3.453 0.418 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -9.116 -2.546 1.634 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.705 -0.976 -0.389 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.589 -1.849 0.847 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.293 -0.161 1.763 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.835 -0.223 1.316 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.081 0.941 2.622 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.726 1.175 3.453 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.377 1.705 3.791 1.00 0.00 H new ATOM 103 N ASN A 6 -6.017 -5.104 0.901 1.00 0.00 N ATOM 104 CA ASN A 6 -5.963 -6.452 1.537 1.00 0.00 C ATOM 105 C ASN A 6 -4.577 -6.601 2.243 1.00 0.00 C ATOM 106 O ASN A 6 -3.585 -6.924 1.583 1.00 0.00 O ATOM 107 CB ASN A 6 -6.258 -7.596 0.513 1.00 0.00 C ATOM 108 CG ASN A 6 -6.778 -8.904 1.132 1.00 0.00 C ATOM 109 OD1 ASN A 6 -6.465 -9.282 2.256 1.00 0.00 O ATOM 110 ND2 ASN A 6 -7.609 -9.634 0.427 1.00 0.00 N ATOM 0 H ASN A 6 -5.102 -4.659 0.822 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.750 -6.543 2.285 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.991 -7.237 -0.209 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.344 -7.812 -0.041 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.983 -10.500 0.816 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.881 -9.336 -0.510 1.00 0.00 H new ATOM 117 N ILE A 7 -4.487 -6.334 3.566 1.00 0.00 N ATOM 118 CA ILE A 7 -3.185 -6.390 4.311 1.00 0.00 C ATOM 119 C ILE A 7 -2.900 -7.860 4.795 1.00 0.00 C ATOM 120 O ILE A 7 -1.945 -8.510 4.369 1.00 0.00 O ATOM 121 CB ILE A 7 -3.046 -5.352 5.506 1.00 0.00 C ATOM 122 CG1 ILE A 7 -3.936 -4.073 5.458 1.00 0.00 C ATOM 123 CG2 ILE A 7 -1.546 -5.018 5.688 1.00 0.00 C ATOM 124 CD1 ILE A 7 -3.697 -2.984 6.521 1.00 0.00 C ATOM 0 H ILE A 7 -5.287 -6.079 4.145 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.424 -6.080 3.595 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.455 -5.856 6.382 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.810 -3.615 4.477 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.977 -4.388 5.531 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.428 -4.306 6.505 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.996 -5.930 5.920 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.156 -4.583 4.768 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.390 -2.159 6.358 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.858 -3.403 7.514 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.673 -2.618 6.444 1.00 0.00 H new ATOM 136 N ARG A 8 -3.765 -8.360 5.695 1.00 0.00 N ATOM 137 CA ARG A 8 -3.811 -9.775 6.144 1.00 0.00 C ATOM 138 C ARG A 8 -4.429 -10.716 5.062 1.00 0.00 C ATOM 139 O ARG A 8 -5.651 -10.732 4.858 1.00 0.00 O ATOM 140 CB ARG A 8 -4.587 -9.847 7.498 1.00 0.00 C ATOM 141 CG ARG A 8 -5.952 -9.083 7.593 1.00 0.00 C ATOM 142 CD ARG A 8 -6.082 -8.017 8.703 1.00 0.00 C ATOM 143 NE ARG A 8 -4.941 -7.055 8.697 1.00 0.00 N ATOM 144 CZ ARG A 8 -4.811 -6.001 9.503 1.00 0.00 C ATOM 145 NH1 ARG A 8 -5.774 -5.546 10.264 1.00 0.00 N ATOM 146 NH2 ARG A 8 -3.662 -5.387 9.535 1.00 0.00 N ATOM 0 H ARG A 8 -4.473 -7.781 6.146 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.793 -10.134 6.296 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.773 -10.897 7.723 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.933 -9.464 8.281 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.137 -8.598 6.634 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.743 -9.819 7.736 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.016 -7.471 8.572 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.134 -8.510 9.674 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.197 -7.218 8.018 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.686 -6.003 10.261 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.613 -4.734 10.860 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.892 -5.716 8.953 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.533 -4.578 10.142 1.00 0.00 H new