USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 113 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 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00572 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.475 K(o=-0.47,f=-0.98) USER MOD Single : A 10 THR OG1 : rot 180:sc= -1.54 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.605 -0.639 -3.463 1.00 0.00 N ATOM 2 CA ARG A 1 2.926 0.035 -2.370 1.00 0.00 C ATOM 3 C ARG A 1 1.686 0.769 -2.886 1.00 0.00 C ATOM 4 O ARG A 1 1.767 1.932 -3.279 1.00 0.00 O ATOM 5 CB ARG A 1 3.852 1.037 -1.679 1.00 0.00 C ATOM 6 CG ARG A 1 3.781 0.892 -0.158 1.00 0.00 C ATOM 7 CD ARG A 1 4.561 2.010 0.537 1.00 0.00 C ATOM 8 NE ARG A 1 5.709 1.443 1.278 1.00 0.00 N ATOM 9 CZ ARG A 1 6.807 2.137 1.610 1.00 0.00 C ATOM 10 NH1 ARG A 1 6.912 3.428 1.267 1.00 0.00 N ATOM 11 NH2 ARG A 1 7.799 1.540 2.282 1.00 0.00 N ATOM 0 H1 ARG A 1 4.444 -1.133 -3.098 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.960 -1.328 -3.900 1.00 0.00 H new ATOM 0 H3 ARG A 1 3.897 0.061 -4.175 1.00 0.00 H new ATOM 0 HA ARG A 1 2.628 -0.725 -1.647 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.877 0.881 -2.015 1.00 0.00 H new ATOM 0 HB3 ARG A 1 3.573 2.051 -1.964 1.00 0.00 H new ATOM 0 HG2 ARG A 1 2.740 0.915 0.165 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.185 -0.076 0.138 1.00 0.00 H new ATOM 0 HD2 ARG A 1 4.914 2.731 -0.201 1.00 0.00 H new ATOM 0 HD3 ARG A 1 3.907 2.549 1.222 1.00 0.00 H new ATOM 0 HE ARG A 1 5.662 0.462 1.554 1.00 0.00 H new ATOM 0 HH11 ARG A 1 6.157 3.882 0.754 1.00 0.00 H new ATOM 0 HH12 ARG A 1 7.747 3.956 1.519 1.00 0.00 H new ATOM 0 HH21 ARG A 1 7.720 0.557 2.542 1.00 0.00 H new ATOM 0 HH22 ARG A 1 8.634 2.068 2.534 1.00 0.00 H new ATOM 25 N GLY A 2 0.568 0.059 -2.869 1.00 0.00 N ATOM 26 CA GLY A 2 -0.687 0.628 -3.330 1.00 0.00 C ATOM 27 C GLY A 2 -1.855 -0.320 -3.054 1.00 0.00 C ATOM 28 O GLY A 2 -2.842 0.068 -2.431 1.00 0.00 O ATOM 0 H GLY A 2 0.505 -0.905 -2.543 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.863 1.581 -2.832 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.626 0.834 -4.399 1.00 0.00 H new ATOM 32 N LYS A 3 -1.704 -1.548 -3.530 1.00 0.00 N ATOM 33 CA LYS A 3 -2.733 -2.556 -3.342 1.00 0.00 C ATOM 34 C LYS A 3 -2.081 -3.870 -2.908 1.00 0.00 C ATOM 35 O LYS A 3 -1.098 -4.306 -3.504 1.00 0.00 O ATOM 36 CB LYS A 3 -3.595 -2.683 -4.600 1.00 0.00 C ATOM 37 CG LYS A 3 -4.676 -3.750 -4.418 1.00 0.00 C ATOM 38 CD LYS A 3 -5.568 -3.844 -5.657 1.00 0.00 C ATOM 39 CE LYS A 3 -5.847 -5.302 -6.025 1.00 0.00 C ATOM 40 NZ LYS A 3 -5.513 -5.553 -7.444 1.00 0.00 N ATOM 0 H LYS A 3 -0.884 -1.867 -4.046 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.415 -2.260 -2.545 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.060 -1.723 -4.825 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.966 -2.939 -5.452 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.209 -4.716 -4.227 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.284 -3.512 -3.545 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -6.509 -3.326 -5.472 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.086 -3.340 -6.495 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.262 -5.963 -5.385 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.897 -5.533 -5.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.709 -6.548 -7.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.090 -4.936 -8.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.505 -5.352 -7.604 1.00 0.00 H new ATOM 54 N TRP A 4 -2.656 -4.465 -1.872 1.00 0.00 N ATOM 55 CA TRP A 4 -2.143 -5.720 -1.351 1.00 0.00 C ATOM 56 C TRP A 4 -3.319 -6.689 -1.209 1.00 0.00 C ATOM 57 O TRP A 4 -4.361 -6.329 -0.664 1.00 0.00 O ATOM 58 CB TRP A 4 -1.386 -5.501 -0.040 1.00 0.00 C ATOM 59 CG TRP A 4 -1.651 -4.144 0.613 1.00 0.00 C ATOM 60 CD1 TRP A 4 -1.348 -2.927 0.139 1.00 0.00 C ATOM 61 CD2 TRP A 4 -2.291 -3.911 1.886 1.00 0.00 C ATOM 62 NE1 TRP A 4 -1.744 -1.932 1.010 1.00 0.00 N ATOM 63 CE2 TRP A 4 -2.335 -2.550 2.105 1.00 0.00 C ATOM 64 CE3 TRP A 4 -2.814 -4.822 2.820 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -2.893 -1.977 3.254 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -3.369 -4.233 3.963 1.00 0.00 C ATOM 67 CH2 TRP A 4 -3.422 -2.865 4.199 1.00 0.00 C ATOM 0 H TRP A 4 -3.472 -4.101 -1.380 1.00 0.00 H new ATOM 0 HA TRP A 4 -1.416 -6.154 -2.037 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.659 -6.289 0.661 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.317 -5.599 -0.229 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.856 -2.748 -0.806 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.625 -0.928 0.875 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.790 -5.891 2.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.914 -0.908 3.404 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.785 -4.888 4.714 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -3.869 -2.488 5.107 1.00 0.00 H new ATOM 78 N THR A 5 -3.111 -7.898 -1.708 1.00 0.00 N ATOM 79 CA THR A 5 -4.142 -8.922 -1.643 1.00 0.00 C ATOM 80 C THR A 5 -3.626 -10.151 -0.891 1.00 0.00 C ATOM 81 O THR A 5 -2.595 -10.716 -1.252 1.00 0.00 O ATOM 82 CB THR A 5 -4.592 -9.229 -3.072 1.00 0.00 C ATOM 83 OG1 THR A 5 -3.523 -8.753 -3.884 1.00 0.00 O ATOM 84 CG2 THR A 5 -5.793 -8.383 -3.502 1.00 0.00 C ATOM 0 H THR A 5 -2.245 -8.192 -2.159 1.00 0.00 H new ATOM 0 HA THR A 5 -5.009 -8.576 -1.080 1.00 0.00 H new ATOM 0 HB THR A 5 -4.845 -10.286 -3.153 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.732 -8.914 -4.828 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.072 -8.640 -4.524 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.633 -8.579 -2.836 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.530 -7.326 -3.453 1.00 0.00 H new ATOM 92 N TYR A 6 -4.367 -10.526 0.141 1.00 0.00 N ATOM 93 CA TYR A 6 -3.998 -11.678 0.947 1.00 0.00 C ATOM 94 C TYR A 6 -5.213 -12.566 1.224 1.00 0.00 C ATOM 95 O TYR A 6 -6.189 -12.119 1.825 1.00 0.00 O ATOM 96 CB TYR A 6 -3.479 -11.116 2.272 1.00 0.00 C ATOM 97 CG TYR A 6 -3.573 -12.096 3.443 1.00 0.00 C ATOM 98 CD1 TYR A 6 -2.651 -13.116 3.566 1.00 0.00 C ATOM 99 CD2 TYR A 6 -4.581 -11.962 4.376 1.00 0.00 C ATOM 100 CE1 TYR A 6 -2.740 -14.038 4.668 1.00 0.00 C ATOM 101 CE2 TYR A 6 -4.670 -12.884 5.478 1.00 0.00 C ATOM 102 CZ TYR A 6 -3.745 -13.876 5.570 1.00 0.00 C ATOM 103 OH TYR A 6 -3.829 -14.747 6.611 1.00 0.00 O ATOM 0 H TYR A 6 -5.221 -10.053 0.438 1.00 0.00 H new ATOM 0 HA TYR A 6 -3.255 -12.286 0.431 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.439 -10.816 2.145 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -4.042 -10.216 2.519 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -1.863 -13.222 2.835 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -5.303 -11.165 4.279 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.025 -14.840 4.776 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.454 -12.790 6.215 1.00 0.00 H new ATOM 0 HH TYR A 6 -4.594 -14.510 7.175 1.00 0.00 H new ATOM 113 N ASN A 7 -5.114 -13.807 0.772 1.00 0.00 N ATOM 114 CA ASN A 7 -6.193 -14.761 0.964 1.00 0.00 C ATOM 115 C ASN A 7 -7.393 -14.347 0.109 1.00 0.00 C ATOM 116 O ASN A 7 -8.521 -14.763 0.373 1.00 0.00 O ATOM 117 CB ASN A 7 -6.644 -14.796 2.426 1.00 0.00 C ATOM 118 CG ASN A 7 -7.527 -16.016 2.698 1.00 0.00 C ATOM 119 OD1 ASN A 7 -7.259 -17.120 2.252 1.00 0.00 O ATOM 120 ND2 ASN A 7 -8.589 -15.757 3.455 1.00 0.00 N ATOM 0 H ASN A 7 -4.303 -14.174 0.273 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.827 -15.746 0.676 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -5.772 -14.821 3.079 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.193 -13.885 2.663 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.239 -16.506 3.695 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.754 -14.810 3.795 1.00 0.00 H new ATOM 127 N GLY A 8 -7.109 -13.534 -0.897 1.00 0.00 N ATOM 128 CA GLY A 8 -8.150 -13.059 -1.794 1.00 0.00 C ATOM 129 C GLY A 8 -8.760 -11.753 -1.281 1.00 0.00 C ATOM 130 O GLY A 8 -9.685 -11.215 -1.888 1.00 0.00 O ATOM 0 H GLY A 8 -6.173 -13.191 -1.112 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.735 -12.904 -2.790 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.928 -13.816 -1.887 1.00 0.00 H new ATOM 134 N ILE A 9 -8.218 -11.281 -0.167 1.00 0.00 N ATOM 135 CA ILE A 9 -8.698 -10.048 0.434 1.00 0.00 C ATOM 136 C ILE A 9 -7.856 -8.876 -0.074 1.00 0.00 C ATOM 137 O ILE A 9 -6.683 -8.753 0.275 1.00 0.00 O ATOM 138 CB ILE A 9 -8.725 -10.171 1.959 1.00 0.00 C ATOM 139 CG1 ILE A 9 -9.417 -11.465 2.393 1.00 0.00 C ATOM 140 CG2 ILE A 9 -9.366 -8.937 2.597 1.00 0.00 C ATOM 141 CD1 ILE A 9 -10.771 -11.621 1.700 1.00 0.00 C ATOM 0 H ILE A 9 -7.452 -11.730 0.334 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.728 -9.854 0.134 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.696 -10.221 2.316 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -8.782 -12.319 2.155 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.556 -11.462 3.474 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -9.373 -9.050 3.681 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.793 -8.049 2.328 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.389 -8.831 2.237 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -11.242 -12.549 2.026 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -11.412 -10.778 1.959 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -10.626 -11.648 0.620 1.00 0.00 H new ATOM 153 N THR A 10 -8.488 -8.045 -0.891 1.00 0.00 N ATOM 154 CA THR A 10 -7.811 -6.888 -1.451 1.00 0.00 C ATOM 155 C THR A 10 -7.728 -5.766 -0.414 1.00 0.00 C ATOM 156 O THR A 10 -8.711 -5.467 0.262 1.00 0.00 O ATOM 157 CB THR A 10 -8.548 -6.482 -2.728 1.00 0.00 C ATOM 158 OG1 THR A 10 -8.518 -7.656 -3.535 1.00 0.00 O ATOM 159 CG2 THR A 10 -7.773 -5.448 -3.548 1.00 0.00 C ATOM 0 H THR A 10 -9.461 -8.150 -1.178 1.00 0.00 H new ATOM 0 HA THR A 10 -6.779 -7.122 -1.714 1.00 0.00 H new ATOM 0 HB THR A 10 -9.528 -6.080 -2.469 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.977 -7.482 -4.383 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.340 -5.195 -4.444 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.619 -4.550 -2.950 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.807 -5.862 -3.836 1.00 0.00 H new ATOM 167 N TYR A 11 -6.545 -5.176 -0.321 1.00 0.00 N ATOM 168 CA TYR A 11 -6.321 -4.093 0.621 1.00 0.00 C ATOM 169 C TYR A 11 -5.531 -2.955 -0.029 1.00 0.00 C ATOM 170 O TYR A 11 -4.311 -3.036 -0.158 1.00 0.00 O ATOM 171 CB TYR A 11 -5.490 -4.690 1.759 1.00 0.00 C ATOM 172 CG TYR A 11 -6.323 -5.361 2.852 1.00 0.00 C ATOM 173 CD1 TYR A 11 -7.449 -4.733 3.346 1.00 0.00 C ATOM 174 CD2 TYR A 11 -5.949 -6.595 3.344 1.00 0.00 C ATOM 175 CE1 TYR A 11 -8.232 -5.365 4.375 1.00 0.00 C ATOM 176 CE2 TYR A 11 -6.733 -7.227 4.374 1.00 0.00 C ATOM 177 CZ TYR A 11 -7.836 -6.580 4.839 1.00 0.00 C ATOM 178 OH TYR A 11 -8.577 -7.178 5.811 1.00 0.00 O ATOM 0 H TYR A 11 -5.732 -5.428 -0.883 1.00 0.00 H new ATOM 0 HA TYR A 11 -7.270 -3.682 0.966 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.797 -5.422 1.344 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.888 -3.900 2.209 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.742 -3.768 2.960 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.069 -7.087 2.957 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -9.115 -4.885 4.770 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.452 -8.192 4.768 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.176 -8.041 6.044 1.00 0.00 H new ATOM 188 N GLU A 12 -6.261 -1.920 -0.420 1.00 0.00 N ATOM 189 CA GLU A 12 -5.644 -0.767 -1.053 1.00 0.00 C ATOM 190 C GLU A 12 -5.205 0.248 0.005 1.00 0.00 C ATOM 191 O GLU A 12 -5.917 1.214 0.277 1.00 0.00 O ATOM 192 CB GLU A 12 -6.593 -0.125 -2.067 1.00 0.00 C ATOM 193 CG GLU A 12 -6.852 -1.066 -3.246 1.00 0.00 C ATOM 194 CD GLU A 12 -7.657 -0.362 -4.342 1.00 0.00 C ATOM 195 OE1 GLU A 12 -7.371 0.832 -4.577 1.00 0.00 O ATOM 196 OE2 GLU A 12 -8.538 -1.035 -4.918 1.00 0.00 O ATOM 0 H GLU A 12 -7.273 -1.856 -0.311 1.00 0.00 H new ATOM 0 HA GLU A 12 -4.760 -1.104 -1.594 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.537 0.124 -1.581 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.165 0.810 -2.430 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -5.903 -1.414 -3.653 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.393 -1.947 -2.901 1.00 0.00 H new ATOM 203 N GLY A 13 -4.035 -0.005 0.573 1.00 0.00 N ATOM 204 CA GLY A 13 -3.493 0.874 1.594 1.00 0.00 C ATOM 205 C GLY A 13 -3.769 2.341 1.259 1.00 0.00 C ATOM 206 O GLY A 13 -4.429 3.043 2.023 1.00 0.00 O ATOM 0 H GLY A 13 -3.447 -0.807 0.345 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.933 0.629 2.561 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.419 0.714 1.684 1.00 0.00 H new ATOM 210 N ARG A 14 -3.251 2.760 0.114 1.00 0.00 N ATOM 211 CA ARG A 14 -3.433 4.131 -0.333 1.00 0.00 C ATOM 212 C ARG A 14 -4.755 4.271 -1.091 1.00 0.00 C ATOM 213 O ARG A 14 -5.167 5.379 -1.428 1.00 0.00 O ATOM 214 CB ARG A 14 -2.284 4.573 -1.241 1.00 0.00 C ATOM 215 CG ARG A 14 -1.744 5.940 -0.816 1.00 0.00 C ATOM 216 CD ARG A 14 -2.697 7.061 -1.239 1.00 0.00 C ATOM 217 NE ARG A 14 -1.924 8.231 -1.712 1.00 0.00 N ATOM 218 CZ ARG A 14 -2.477 9.375 -2.134 1.00 0.00 C ATOM 219 NH1 ARG A 14 -3.811 9.511 -2.146 1.00 0.00 N ATOM 220 NH2 ARG A 14 -1.698 10.385 -2.547 1.00 0.00 N ATOM 0 H ARG A 14 -2.705 2.174 -0.518 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.447 4.768 0.551 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -1.483 3.835 -1.206 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -2.629 4.619 -2.274 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.609 5.961 0.265 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.764 6.103 -1.263 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.359 6.708 -2.030 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.330 7.348 -0.399 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.906 8.162 -1.717 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.405 8.743 -1.834 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.232 10.383 -2.468 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.683 10.282 -2.540 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.120 11.256 -2.868 1.00 0.00 H new TER 234 ARG A 14