USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=2 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 PHE N :NH3+ -131:sc= 0.253 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=0.67) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 6 ASN : amide:sc= -0.0848 K(o=-0.085,f=-0.96) USER MOD Single : A 9 LYS NZ :NH3+ 174:sc= 0.731 (180deg=0.708) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.948 1.113 -0.236 1.00 0.00 N ATOM 2 CA PHE A 1 1.948 0.778 -1.309 1.00 0.00 C ATOM 3 C PHE A 1 2.266 -0.706 -1.680 1.00 0.00 C ATOM 4 O PHE A 1 2.695 -0.981 -2.802 1.00 0.00 O ATOM 5 CB PHE A 1 3.260 1.535 -0.943 1.00 0.00 C ATOM 6 CG PHE A 1 3.956 1.234 0.410 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.804 0.129 0.554 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.727 2.066 1.513 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.395 -0.149 1.786 1.00 0.00 C ATOM 10 CE2 PHE A 1 4.322 1.790 2.742 1.00 0.00 C ATOM 11 CZ PHE A 1 5.153 0.681 2.877 1.00 0.00 C ATOM 0 H1 PHE A 1 0.282 1.828 -0.593 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.424 0.255 0.030 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.445 1.488 0.597 1.00 0.00 H new ATOM 0 HA PHE A 1 1.455 1.091 -2.229 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.983 1.339 -1.735 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.041 2.602 -0.969 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.001 -0.511 -0.293 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.084 2.928 1.410 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.040 -1.008 1.894 1.00 0.00 H new ATOM 0 HE2 PHE A 1 4.139 2.435 3.589 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.611 0.464 3.831 1.00 0.00 H new ATOM 21 N GLN A 2 2.070 -1.652 -0.758 1.00 0.00 N ATOM 22 CA GLN A 2 2.130 -3.117 -1.022 1.00 0.00 C ATOM 23 C GLN A 2 1.137 -3.686 -2.089 1.00 0.00 C ATOM 24 O GLN A 2 1.443 -4.696 -2.728 1.00 0.00 O ATOM 25 CB GLN A 2 2.034 -3.837 0.359 1.00 0.00 C ATOM 26 CG GLN A 2 0.967 -3.333 1.379 1.00 0.00 C ATOM 27 CD GLN A 2 0.796 -4.177 2.646 1.00 0.00 C ATOM 28 OE1 GLN A 2 -0.171 -4.906 2.827 1.00 0.00 O ATOM 29 NE2 GLN A 2 1.706 -4.090 3.587 1.00 0.00 N ATOM 0 H GLN A 2 1.860 -1.431 0.215 1.00 0.00 H new ATOM 0 HA GLN A 2 3.081 -3.321 -1.513 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.843 -4.894 0.171 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.011 -3.770 0.838 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.229 -2.317 1.676 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.005 -3.279 0.870 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.519 -3.488 3.456 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.600 -4.624 4.450 1.00 0.00 H new ATOM 38 N TRP A 3 -0.029 -3.049 -2.289 1.00 0.00 N ATOM 39 CA TRP A 3 -1.063 -3.497 -3.254 1.00 0.00 C ATOM 40 C TRP A 3 -2.038 -2.383 -3.776 1.00 0.00 C ATOM 41 O TRP A 3 -3.166 -2.697 -4.158 1.00 0.00 O ATOM 42 CB TRP A 3 -1.802 -4.755 -2.702 1.00 0.00 C ATOM 43 CG TRP A 3 -2.147 -4.883 -1.204 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.683 -5.930 -0.392 1.00 0.00 C ATOM 45 CD2 TRP A 3 -3.011 -4.159 -0.406 1.00 0.00 C ATOM 46 NE1 TRP A 3 -2.311 -5.947 0.865 1.00 0.00 N ATOM 47 CE2 TRP A 3 -3.141 -4.844 0.828 1.00 0.00 C ATOM 48 CE3 TRP A 3 -3.698 -2.942 -0.619 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -4.031 -4.365 1.815 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -4.605 -2.512 0.346 1.00 0.00 C ATOM 51 CH2 TRP A 3 -4.765 -3.208 1.549 1.00 0.00 C ATOM 0 H TRP A 3 -0.288 -2.201 -1.784 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.526 -3.774 -4.161 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.738 -4.842 -3.253 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.196 -5.622 -2.965 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.930 -6.641 -0.698 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.184 -6.616 1.625 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.523 -2.358 -1.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.141 -4.883 2.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -5.195 -1.626 0.163 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -5.468 -2.844 2.284 1.00 0.00 H new ATOM 62 N GLN A 4 -1.638 -1.101 -3.903 1.00 0.00 N ATOM 63 CA GLN A 4 -2.578 0.022 -4.252 1.00 0.00 C ATOM 64 C GLN A 4 -3.394 -0.052 -5.600 1.00 0.00 C ATOM 65 O GLN A 4 -4.419 0.620 -5.761 1.00 0.00 O ATOM 66 CB GLN A 4 -1.836 1.375 -4.024 1.00 0.00 C ATOM 67 CG GLN A 4 -0.875 1.943 -5.105 1.00 0.00 C ATOM 68 CD GLN A 4 0.309 1.064 -5.508 1.00 0.00 C ATOM 69 OE1 GLN A 4 1.363 1.042 -4.885 1.00 0.00 O ATOM 70 NE2 GLN A 4 0.137 0.305 -6.559 1.00 0.00 N ATOM 0 H GLN A 4 -0.672 -0.802 -3.772 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.418 -0.085 -3.565 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.598 2.133 -3.842 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.261 1.275 -3.104 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.459 2.156 -6.000 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.484 2.895 -4.745 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -0.746 0.333 -7.069 1.00 0.00 H new ATOM 0 HE22 GLN A 4 0.886 -0.315 -6.869 1.00 0.00 H new ATOM 79 N ARG A 5 -2.957 -0.899 -6.547 1.00 0.00 N ATOM 80 CA ARG A 5 -3.769 -1.325 -7.722 1.00 0.00 C ATOM 81 C ARG A 5 -3.949 -2.883 -7.886 1.00 0.00 C ATOM 82 O ARG A 5 -4.191 -3.337 -9.010 1.00 0.00 O ATOM 83 CB ARG A 5 -3.124 -0.611 -8.956 1.00 0.00 C ATOM 84 CG ARG A 5 -3.567 0.855 -9.227 1.00 0.00 C ATOM 85 CD ARG A 5 -4.987 1.052 -9.804 1.00 0.00 C ATOM 86 NE ARG A 5 -6.023 1.019 -8.733 1.00 0.00 N ATOM 87 CZ ARG A 5 -7.339 0.931 -8.931 1.00 0.00 C ATOM 88 NH1 ARG A 5 -7.898 0.931 -10.118 1.00 0.00 N ATOM 89 NH2 ARG A 5 -8.114 0.844 -7.889 1.00 0.00 N ATOM 0 H ARG A 5 -2.026 -1.315 -6.528 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.808 -1.022 -7.593 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.042 -0.621 -8.827 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.344 -1.203 -9.845 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.499 1.410 -8.291 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.853 1.305 -9.917 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.037 2.005 -10.331 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.195 0.272 -10.536 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.698 1.068 -7.767 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.319 1.001 -10.955 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.912 0.861 -10.204 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.711 0.844 -6.952 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.125 0.775 -8.009 1.00 0.00 H new ATOM 103 N ASN A 6 -3.902 -3.704 -6.808 1.00 0.00 N ATOM 104 CA ASN A 6 -3.806 -5.194 -6.908 1.00 0.00 C ATOM 105 C ASN A 6 -4.506 -5.936 -5.712 1.00 0.00 C ATOM 106 O ASN A 6 -3.821 -6.407 -4.801 1.00 0.00 O ATOM 107 CB ASN A 6 -2.296 -5.585 -7.007 1.00 0.00 C ATOM 108 CG ASN A 6 -1.664 -5.478 -8.398 1.00 0.00 C ATOM 109 OD1 ASN A 6 -2.154 -6.029 -9.376 1.00 0.00 O ATOM 110 ND2 ASN A 6 -0.547 -4.810 -8.537 1.00 0.00 N ATOM 0 H ASN A 6 -3.929 -3.361 -5.848 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.340 -5.514 -7.802 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.731 -4.951 -6.324 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.183 -6.611 -6.656 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.097 -4.754 -9.451 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.127 -4.346 -7.732 1.00 0.00 H new ATOM 117 N ILE A 7 -5.852 -6.090 -5.702 1.00 0.00 N ATOM 118 CA ILE A 7 -6.575 -6.779 -4.569 1.00 0.00 C ATOM 119 C ILE A 7 -7.514 -7.913 -5.075 1.00 0.00 C ATOM 120 O ILE A 7 -7.286 -9.082 -4.767 1.00 0.00 O ATOM 121 CB ILE A 7 -7.315 -5.875 -3.499 1.00 0.00 C ATOM 122 CG1 ILE A 7 -7.184 -4.332 -3.613 1.00 0.00 C ATOM 123 CG2 ILE A 7 -7.012 -6.378 -2.063 1.00 0.00 C ATOM 124 CD1 ILE A 7 -5.839 -3.756 -3.164 1.00 0.00 C ATOM 0 H ILE A 7 -6.465 -5.757 -6.447 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.742 -7.199 -4.006 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.367 -6.014 -3.748 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.356 -4.045 -4.650 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.974 -3.872 -3.020 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.528 -5.746 -1.340 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.357 -7.407 -1.957 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.938 -6.335 -1.881 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.849 -2.673 -3.283 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.668 -4.005 -2.117 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.040 -4.180 -3.772 1.00 0.00 H new ATOM 136 N ARG A 8 -8.587 -7.596 -5.825 1.00 0.00 N ATOM 137 CA ARG A 8 -9.498 -8.641 -6.389 1.00 0.00 C ATOM 138 C ARG A 8 -8.944 -9.348 -7.675 1.00 0.00 C ATOM 139 O ARG A 8 -9.251 -10.518 -7.912 1.00 0.00 O ATOM 140 CB ARG A 8 -10.944 -8.087 -6.539 1.00 0.00 C ATOM 141 CG ARG A 8 -11.584 -7.511 -5.236 1.00 0.00 C ATOM 142 CD ARG A 8 -13.007 -7.982 -4.881 1.00 0.00 C ATOM 143 NE ARG A 8 -14.032 -7.431 -5.810 1.00 0.00 N ATOM 144 CZ ARG A 8 -15.353 -7.539 -5.647 1.00 0.00 C ATOM 145 NH1 ARG A 8 -15.913 -8.168 -4.641 1.00 0.00 N ATOM 146 NH2 ARG A 8 -16.134 -6.991 -6.532 1.00 0.00 N ATOM 0 H ARG A 8 -8.852 -6.639 -6.059 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.542 -9.453 -5.663 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -10.937 -7.303 -7.296 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -11.583 -8.886 -6.914 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -10.929 -7.758 -4.401 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -11.599 -6.424 -5.319 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -13.044 -9.071 -4.907 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -13.244 -7.679 -3.861 1.00 0.00 H new ATOM 0 HE ARG A 8 -13.699 -6.932 -6.635 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -15.332 -8.609 -3.928 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -16.930 -8.216 -4.572 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -15.733 -6.493 -7.327 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -17.147 -7.059 -6.430 1.00 0.00 H new ATOM 160 N LYS A 9 -8.076 -8.674 -8.454 1.00 0.00 N ATOM 161 CA LYS A 9 -7.098 -9.343 -9.352 1.00 0.00 C ATOM 162 C LYS A 9 -5.996 -10.220 -8.650 1.00 0.00 C ATOM 163 O LYS A 9 -5.799 -11.364 -9.066 1.00 0.00 O ATOM 164 CB LYS A 9 -6.537 -8.277 -10.337 1.00 0.00 C ATOM 165 CG LYS A 9 -5.589 -7.200 -9.743 1.00 0.00 C ATOM 166 CD LYS A 9 -5.286 -6.022 -10.686 1.00 0.00 C ATOM 167 CE LYS A 9 -6.413 -4.973 -10.763 1.00 0.00 C ATOM 168 NZ LYS A 9 -5.851 -3.723 -11.337 1.00 0.00 N ATOM 0 H LYS A 9 -8.028 -7.656 -8.483 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.635 -10.112 -9.907 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.003 -8.798 -11.132 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.381 -7.767 -10.801 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.033 -6.810 -8.827 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.649 -7.676 -9.464 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.370 -5.532 -10.356 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.097 -6.411 -11.687 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.231 -5.340 -11.382 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.824 -4.784 -9.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.617 -3.037 -11.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.154 -3.321 -10.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.388 -3.935 -12.244 1.00 0.00 H new ATOM 182 N VAL A 10 -5.307 -9.730 -7.592 1.00 0.00 N ATOM 183 CA VAL A 10 -4.320 -10.551 -6.812 1.00 0.00 C ATOM 184 C VAL A 10 -5.079 -11.197 -5.602 1.00 0.00 C ATOM 185 O VAL A 10 -4.988 -10.747 -4.457 1.00 0.00 O ATOM 186 CB VAL A 10 -3.052 -9.693 -6.449 1.00 0.00 C ATOM 187 CG1 VAL A 10 -2.024 -10.449 -5.570 1.00 0.00 C ATOM 188 CG2 VAL A 10 -2.265 -9.238 -7.704 1.00 0.00 C ATOM 0 H VAL A 10 -5.409 -8.774 -7.251 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.913 -11.375 -7.398 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.471 -8.845 -5.907 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.176 -9.797 -5.359 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.495 -10.746 -4.633 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.676 -11.336 -6.099 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.400 -8.650 -7.398 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.930 -10.113 -8.260 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.911 -8.631 -8.338 1.00 0.00 H new ATOM 198 N ARG A 11 -5.880 -12.238 -5.892 1.00 0.00 N ATOM 199 CA ARG A 11 -6.992 -12.662 -4.993 1.00 0.00 C ATOM 200 C ARG A 11 -6.603 -13.609 -3.813 1.00 0.00 C ATOM 201 O ARG A 11 -7.088 -13.461 -2.696 1.00 0.00 O ATOM 202 CB ARG A 11 -8.098 -13.269 -5.901 1.00 0.00 C ATOM 203 CG ARG A 11 -9.527 -13.249 -5.299 1.00 0.00 C ATOM 204 CD ARG A 11 -10.585 -14.002 -6.135 1.00 0.00 C ATOM 205 NE ARG A 11 -10.787 -13.408 -7.491 1.00 0.00 N ATOM 206 CZ ARG A 11 -11.758 -12.568 -7.850 1.00 0.00 C ATOM 207 NH1 ARG A 11 -12.677 -12.126 -7.030 1.00 0.00 N ATOM 208 NH2 ARG A 11 -11.793 -12.165 -9.087 1.00 0.00 N ATOM 0 H ARG A 11 -5.787 -12.805 -6.735 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.343 -11.779 -4.458 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.111 -12.725 -6.845 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.832 -14.301 -6.131 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.493 -13.686 -4.301 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.844 -12.213 -5.183 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.282 -15.044 -6.242 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.534 -14.000 -5.598 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.116 -13.671 -8.213 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.676 -12.424 -6.054 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.394 -11.484 -7.366 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.090 -12.492 -9.750 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.523 -11.522 -9.393 1.00 0.00 H new