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+ 151:sc= 0.273 (180deg=0.0527) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 4 GLN : amide:sc= -0.303 X(o=-0.3,f=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.988 0.541 0.706 1.00 0.00 N ATOM 2 CA PHE A 1 2.843 0.885 -0.477 1.00 0.00 C ATOM 3 C PHE A 1 2.751 -0.237 -1.551 1.00 0.00 C ATOM 4 O PHE A 1 2.317 0.009 -2.677 1.00 0.00 O ATOM 5 CB PHE A 1 4.317 1.207 -0.066 1.00 0.00 C ATOM 6 CG PHE A 1 4.512 2.103 1.169 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.148 3.452 1.139 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.928 1.528 2.374 1.00 0.00 C ATOM 9 CE1 PHE A 1 4.188 4.211 2.304 1.00 0.00 C ATOM 10 CE2 PHE A 1 4.970 2.288 3.537 1.00 0.00 C ATOM 11 CZ PHE A 1 4.599 3.632 3.503 1.00 0.00 C ATOM 0 H1 PHE A 1 2.392 0.970 1.563 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.026 0.906 0.557 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.952 -0.492 0.820 1.00 0.00 H new ATOM 0 HA PHE A 1 2.457 1.802 -0.922 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.834 0.264 0.113 1.00 0.00 H new ATOM 0 HB3 PHE A 1 4.810 1.684 -0.913 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.835 3.906 0.210 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.218 0.488 2.401 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.900 5.252 2.279 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.289 1.838 4.466 1.00 0.00 H new ATOM 0 HZ PHE A 1 4.630 4.224 4.406 1.00 0.00 H new ATOM 21 N GLN A 2 3.142 -1.473 -1.185 1.00 0.00 N ATOM 22 CA GLN A 2 2.924 -2.684 -2.027 1.00 0.00 C ATOM 23 C GLN A 2 1.444 -3.204 -2.099 1.00 0.00 C ATOM 24 O GLN A 2 1.020 -3.639 -3.173 1.00 0.00 O ATOM 25 CB GLN A 2 3.940 -3.754 -1.542 1.00 0.00 C ATOM 26 CG GLN A 2 4.064 -4.998 -2.459 1.00 0.00 C ATOM 27 CD GLN A 2 5.135 -6.020 -2.051 1.00 0.00 C ATOM 28 OE1 GLN A 2 5.950 -5.835 -1.153 1.00 0.00 O ATOM 29 NE2 GLN A 2 5.176 -7.145 -2.720 1.00 0.00 N ATOM 0 H GLN A 2 3.616 -1.669 -0.303 1.00 0.00 H new ATOM 0 HA GLN A 2 3.102 -2.423 -3.070 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.921 -3.288 -1.452 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.650 -4.083 -0.544 1.00 0.00 H new ATOM 0 HG2 GLN A 2 3.098 -5.503 -2.489 1.00 0.00 H new ATOM 0 HG3 GLN A 2 4.278 -4.660 -3.473 1.00 0.00 H new ATOM 0 HE21 GLN A 2 4.507 -7.317 -3.470 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.877 -7.849 -2.491 1.00 0.00 H new ATOM 38 N TRP A 3 0.671 -3.182 -0.994 1.00 0.00 N ATOM 39 CA TRP A 3 -0.787 -3.490 -1.023 1.00 0.00 C ATOM 40 C TRP A 3 -1.680 -2.241 -1.325 1.00 0.00 C ATOM 41 O TRP A 3 -1.262 -1.088 -1.199 1.00 0.00 O ATOM 42 CB TRP A 3 -1.190 -4.248 0.279 1.00 0.00 C ATOM 43 CG TRP A 3 -1.413 -3.436 1.573 1.00 0.00 C ATOM 44 CD1 TRP A 3 -2.678 -3.025 2.042 1.00 0.00 C ATOM 45 CD2 TRP A 3 -0.510 -2.971 2.513 1.00 0.00 C ATOM 46 NE1 TRP A 3 -2.590 -2.289 3.235 1.00 0.00 N ATOM 47 CE2 TRP A 3 -1.240 -2.302 3.530 1.00 0.00 C ATOM 48 CE3 TRP A 3 0.902 -3.041 2.580 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -0.565 -1.729 4.633 1.00 0.00 C ATOM 50 CZ3 TRP A 3 1.550 -2.469 3.676 1.00 0.00 C ATOM 51 CH2 TRP A 3 0.827 -1.826 4.690 1.00 0.00 C ATOM 0 H TRP A 3 1.026 -2.955 -0.065 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.977 -4.152 -1.867 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.109 -4.796 0.071 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.416 -4.988 0.483 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.608 -3.250 1.541 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.345 -1.848 3.760 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.467 -3.527 1.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.115 -1.227 5.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.627 -2.523 3.744 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.355 -1.398 5.529 1.00 0.00 H new ATOM 62 N GLN A 4 -2.948 -2.503 -1.673 1.00 0.00 N ATOM 63 CA GLN A 4 -3.985 -1.437 -1.819 1.00 0.00 C ATOM 64 C GLN A 4 -5.262 -1.716 -0.962 1.00 0.00 C ATOM 65 O GLN A 4 -5.523 -0.981 -0.007 1.00 0.00 O ATOM 66 CB GLN A 4 -4.156 -1.052 -3.313 1.00 0.00 C ATOM 67 CG GLN A 4 -4.758 -2.108 -4.285 1.00 0.00 C ATOM 68 CD GLN A 4 -6.105 -1.735 -4.913 1.00 0.00 C ATOM 69 OE1 GLN A 4 -6.249 -1.583 -6.120 1.00 0.00 O ATOM 70 NE2 GLN A 4 -7.127 -1.558 -4.113 1.00 0.00 N ATOM 0 H GLN A 4 -3.294 -3.444 -1.862 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.648 -0.507 -1.362 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.786 -0.163 -3.357 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.176 -0.768 -3.697 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.041 -2.289 -5.086 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -4.876 -3.047 -3.745 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.015 -1.683 -3.107 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.035 -1.295 -4.496 1.00 0.00 H new ATOM 79 N ARG A 5 -6.039 -2.775 -1.255 1.00 0.00 N ATOM 80 CA ARG A 5 -7.133 -3.257 -0.354 1.00 0.00 C ATOM 81 C ARG A 5 -6.975 -4.776 -0.001 1.00 0.00 C ATOM 82 O ARG A 5 -7.861 -5.605 -0.235 1.00 0.00 O ATOM 83 CB ARG A 5 -8.487 -2.844 -0.989 1.00 0.00 C ATOM 84 CG ARG A 5 -9.718 -3.117 -0.086 1.00 0.00 C ATOM 85 CD ARG A 5 -10.991 -2.350 -0.491 1.00 0.00 C ATOM 86 NE ARG A 5 -10.872 -0.928 -0.064 1.00 0.00 N ATOM 87 CZ ARG A 5 -11.780 0.024 -0.280 1.00 0.00 C ATOM 88 NH1 ARG A 5 -12.893 -0.173 -0.943 1.00 0.00 N ATOM 89 NH2 ARG A 5 -11.549 1.214 0.194 1.00 0.00 N ATOM 0 H ARG A 5 -5.938 -3.323 -2.109 1.00 0.00 H new ATOM 0 HA ARG A 5 -7.082 -2.782 0.626 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.454 -1.781 -1.229 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.614 -3.380 -1.930 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -9.933 -4.185 -0.100 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -9.464 -2.857 0.941 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.134 -2.406 -1.570 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.866 -2.807 -0.029 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.024 -0.660 0.436 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.102 -1.095 -1.326 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.550 0.596 -1.076 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.691 1.398 0.715 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.225 1.963 0.045 1.00 0.00 H new ATOM 103 N ASN A 6 -5.831 -5.127 0.608 1.00 0.00 N ATOM 104 CA ASN A 6 -5.568 -6.485 1.158 1.00 0.00 C ATOM 105 C ASN A 6 -4.319 -6.421 2.097 1.00 0.00 C ATOM 106 O ASN A 6 -3.190 -6.689 1.678 1.00 0.00 O ATOM 107 CB ASN A 6 -5.440 -7.553 0.020 1.00 0.00 C ATOM 108 CG ASN A 6 -6.019 -8.924 0.374 1.00 0.00 C ATOM 109 OD1 ASN A 6 -5.323 -9.863 0.741 1.00 0.00 O ATOM 110 ND2 ASN A 6 -7.319 -9.082 0.264 1.00 0.00 N ATOM 0 H ASN A 6 -5.053 -4.480 0.738 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.418 -6.813 1.757 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.943 -7.179 -0.872 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -4.387 -7.671 -0.234 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.744 -9.983 0.484 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.903 -8.304 -0.041 1.00 0.00 H new ATOM 117 N ILE A 7 -4.510 -6.054 3.377 1.00 0.00 N ATOM 118 CA ILE A 7 -3.457 -6.059 4.417 1.00 0.00 C ATOM 119 C ILE A 7 -3.269 -7.511 5.007 1.00 0.00 C ATOM 120 O ILE A 7 -2.140 -7.990 5.137 1.00 0.00 O ATOM 121 CB ILE A 7 -3.738 -4.855 5.413 1.00 0.00 C ATOM 122 CG1 ILE A 7 -3.380 -5.144 6.880 1.00 0.00 C ATOM 123 CG2 ILE A 7 -5.139 -4.150 5.411 1.00 0.00 C ATOM 124 CD1 ILE A 7 -1.874 -5.156 7.200 1.00 0.00 C ATOM 0 H ILE A 7 -5.415 -5.740 3.727 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.459 -5.854 4.030 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.050 -4.148 4.950 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.862 -4.395 7.509 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.801 -6.111 7.156 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.146 -3.353 6.155 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -5.332 -3.728 4.425 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.913 -4.878 5.652 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.729 -5.369 8.259 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.382 -5.925 6.605 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.444 -4.183 6.963 1.00 0.00 H new ATOM 136 N ARG A 8 -4.371 -8.186 5.390 1.00 0.00 N ATOM 137 CA ARG A 8 -4.344 -9.542 5.999 1.00 0.00 C ATOM 138 C ARG A 8 -4.122 -10.668 4.934 1.00 0.00 C ATOM 139 O ARG A 8 -4.467 -10.516 3.757 1.00 0.00 O ATOM 140 CB ARG A 8 -5.666 -9.765 6.799 1.00 0.00 C ATOM 141 CG ARG A 8 -6.100 -8.636 7.784 1.00 0.00 C ATOM 142 CD ARG A 8 -6.784 -9.098 9.085 1.00 0.00 C ATOM 143 NE ARG A 8 -5.754 -9.588 10.044 1.00 0.00 N ATOM 144 CZ ARG A 8 -5.940 -9.798 11.347 1.00 0.00 C ATOM 145 NH1 ARG A 8 -7.100 -9.673 11.943 1.00 0.00 N ATOM 146 NH2 ARG A 8 -4.913 -10.145 12.067 1.00 0.00 N ATOM 0 H ARG A 8 -5.313 -7.808 5.287 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.493 -9.601 6.678 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.473 -9.917 6.083 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.565 -10.690 7.367 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.218 -8.053 8.048 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.779 -7.965 7.259 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.343 -8.273 9.526 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.501 -9.890 8.869 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.824 -9.780 9.670 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.923 -9.401 11.405 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.180 -9.847 12.945 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.997 -10.249 11.631 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.024 -10.313 13.067 1.00 0.00 H new