USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 79 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+ -136:sc= 0.0893 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.809 -2.204 -0.228 1.00 0.00 N ATOM 2 CA PHE A 1 2.366 -2.144 1.148 1.00 0.00 C ATOM 3 C PHE A 1 3.760 -1.430 1.173 1.00 0.00 C ATOM 4 O PHE A 1 3.852 -0.255 1.534 1.00 0.00 O ATOM 5 CB PHE A 1 2.213 -3.532 1.857 1.00 0.00 C ATOM 6 CG PHE A 1 3.132 -4.701 1.434 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.883 -5.417 0.259 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.268 -5.010 2.195 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.771 -6.403 -0.167 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.160 -5.987 1.762 1.00 0.00 C ATOM 11 CZ PHE A 1 4.912 -6.682 0.582 1.00 0.00 C ATOM 0 H1 PHE A 1 0.800 -1.953 -0.205 1.00 0.00 H new ATOM 0 H2 PHE A 1 2.319 -1.534 -0.838 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.918 -3.167 -0.605 1.00 0.00 H new ATOM 0 HA PHE A 1 1.781 -1.484 1.789 1.00 0.00 H new ATOM 0 HB2 PHE A 1 2.357 -3.372 2.926 1.00 0.00 H new ATOM 0 HB3 PHE A 1 1.182 -3.859 1.719 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.997 -5.205 -0.322 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.452 -4.487 3.122 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.575 -6.950 -1.077 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.045 -6.206 2.342 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.605 -7.439 0.246 1.00 0.00 H new ATOM 22 N GLN A 2 4.826 -2.135 0.766 1.00 0.00 N ATOM 23 CA GLN A 2 6.183 -1.565 0.527 1.00 0.00 C ATOM 24 C GLN A 2 6.522 -1.486 -0.998 1.00 0.00 C ATOM 25 O GLN A 2 6.967 -0.436 -1.467 1.00 0.00 O ATOM 26 CB GLN A 2 7.254 -2.419 1.268 1.00 0.00 C ATOM 27 CG GLN A 2 7.273 -2.320 2.814 1.00 0.00 C ATOM 28 CD GLN A 2 8.345 -3.192 3.487 1.00 0.00 C ATOM 29 OE1 GLN A 2 8.831 -4.191 2.967 1.00 0.00 O ATOM 30 NE2 GLN A 2 8.744 -2.856 4.690 1.00 0.00 N ATOM 0 H GLN A 2 4.780 -3.138 0.587 1.00 0.00 H new ATOM 0 HA GLN A 2 6.190 -0.548 0.919 1.00 0.00 H new ATOM 0 HB2 GLN A 2 7.105 -3.464 0.995 1.00 0.00 H new ATOM 0 HB3 GLN A 2 8.237 -2.130 0.896 1.00 0.00 H new ATOM 0 HG2 GLN A 2 7.435 -1.280 3.099 1.00 0.00 H new ATOM 0 HG3 GLN A 2 6.294 -2.607 3.198 1.00 0.00 H new ATOM 0 HE21 GLN A 2 8.355 -2.030 5.144 1.00 0.00 H new ATOM 0 HE22 GLN A 2 9.443 -3.421 5.172 1.00 0.00 H new ATOM 39 N TRP A 3 6.370 -2.605 -1.748 1.00 0.00 N ATOM 40 CA TRP A 3 6.813 -2.744 -3.166 1.00 0.00 C ATOM 41 C TRP A 3 8.381 -2.769 -3.299 1.00 0.00 C ATOM 42 O TRP A 3 9.101 -3.032 -2.328 1.00 0.00 O ATOM 43 CB TRP A 3 6.014 -1.788 -4.117 1.00 0.00 C ATOM 44 CG TRP A 3 4.475 -1.824 -4.036 1.00 0.00 C ATOM 45 CD1 TRP A 3 3.669 -2.985 -3.973 1.00 0.00 C ATOM 46 CD2 TRP A 3 3.596 -0.759 -3.925 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.308 -2.671 -3.805 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.286 -1.286 -3.785 1.00 0.00 C ATOM 49 CE3 TRP A 3 3.808 0.646 -3.900 1.00 0.00 C ATOM 50 CZ2 TRP A 3 1.184 -0.418 -3.618 1.00 0.00 C ATOM 51 CZ3 TRP A 3 2.702 1.483 -3.743 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.410 0.960 -3.604 1.00 0.00 C ATOM 0 H TRP A 3 5.931 -3.451 -1.384 1.00 0.00 H new ATOM 0 HA TRP A 3 6.540 -3.732 -3.538 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.337 -0.767 -3.916 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.302 -2.017 -5.143 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.053 -3.992 -4.045 1.00 0.00 H new ATOM 0 HE1 TRP A 3 1.521 -3.314 -3.718 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.802 1.057 -4.000 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.185 -0.813 -3.503 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.845 2.553 -3.728 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.575 1.634 -3.484 1.00 0.00 H new ATOM 63 N GLN A 4 8.940 -2.508 -4.494 1.00 0.00 N ATOM 64 CA GLN A 4 10.395 -2.230 -4.640 1.00 0.00 C ATOM 65 C GLN A 4 10.751 -0.815 -4.084 1.00 0.00 C ATOM 66 O GLN A 4 10.155 0.193 -4.468 1.00 0.00 O ATOM 67 CB GLN A 4 10.813 -2.366 -6.131 1.00 0.00 C ATOM 68 CG GLN A 4 11.040 -3.822 -6.611 1.00 0.00 C ATOM 69 CD GLN A 4 11.318 -3.961 -8.111 1.00 0.00 C ATOM 70 OE1 GLN A 4 10.458 -4.339 -8.896 1.00 0.00 O ATOM 71 NE2 GLN A 4 12.515 -3.671 -8.565 1.00 0.00 N ATOM 0 H GLN A 4 8.419 -2.482 -5.370 1.00 0.00 H new ATOM 0 HA GLN A 4 10.952 -2.962 -4.055 1.00 0.00 H new ATOM 0 HB2 GLN A 4 10.043 -1.909 -6.753 1.00 0.00 H new ATOM 0 HB3 GLN A 4 11.730 -1.799 -6.290 1.00 0.00 H new ATOM 0 HG2 GLN A 4 11.878 -4.247 -6.058 1.00 0.00 H new ATOM 0 HG3 GLN A 4 10.160 -4.415 -6.361 1.00 0.00 H new ATOM 0 HE21 GLN A 4 13.241 -3.355 -7.922 1.00 0.00 H new ATOM 0 HE22 GLN A 4 12.719 -3.762 -9.560 1.00 0.00 H new ATOM 80 N ARG A 5 11.786 -0.737 -3.232 1.00 0.00 N ATOM 81 CA ARG A 5 12.378 0.560 -2.770 1.00 0.00 C ATOM 82 C ARG A 5 12.733 1.646 -3.855 1.00 0.00 C ATOM 83 O ARG A 5 12.621 2.843 -3.585 1.00 0.00 O ATOM 84 CB ARG A 5 13.582 0.200 -1.851 1.00 0.00 C ATOM 85 CG ARG A 5 14.838 -0.375 -2.562 1.00 0.00 C ATOM 86 CD ARG A 5 15.702 -1.284 -1.670 1.00 0.00 C ATOM 87 NE ARG A 5 16.922 -1.728 -2.404 1.00 0.00 N ATOM 88 CZ ARG A 5 18.081 -1.068 -2.456 1.00 0.00 C ATOM 89 NH1 ARG A 5 18.288 0.079 -1.857 1.00 0.00 N ATOM 90 NH2 ARG A 5 19.058 -1.585 -3.143 1.00 0.00 N ATOM 0 H ARG A 5 12.244 -1.558 -2.837 1.00 0.00 H new ATOM 0 HA ARG A 5 11.589 1.092 -2.239 1.00 0.00 H new ATOM 0 HB2 ARG A 5 13.877 1.096 -1.306 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.244 -0.526 -1.112 1.00 0.00 H new ATOM 0 HG2 ARG A 5 14.520 -0.940 -3.438 1.00 0.00 H new ATOM 0 HG3 ARG A 5 15.450 0.452 -2.921 1.00 0.00 H new ATOM 0 HD2 ARG A 5 15.989 -0.749 -0.765 1.00 0.00 H new ATOM 0 HD3 ARG A 5 15.123 -2.152 -1.356 1.00 0.00 H new ATOM 0 HE ARG A 5 16.866 -2.612 -2.910 1.00 0.00 H new ATOM 0 HH11 ARG A 5 17.541 0.514 -1.315 1.00 0.00 H new ATOM 0 HH12 ARG A 5 19.196 0.537 -1.933 1.00 0.00 H new ATOM 0 HH21 ARG A 5 18.928 -2.474 -3.625 1.00 0.00 H new ATOM 0 HH22 ARG A 5 19.954 -1.101 -3.199 1.00 0.00 H new ATOM 104 N ASN A 6 13.125 1.221 -5.072 1.00 0.00 N ATOM 105 CA ASN A 6 13.313 2.128 -6.241 1.00 0.00 C ATOM 106 C ASN A 6 12.136 2.058 -7.288 1.00 0.00 C ATOM 107 O ASN A 6 12.381 2.079 -8.499 1.00 0.00 O ATOM 108 CB ASN A 6 14.700 1.783 -6.866 1.00 0.00 C ATOM 109 CG ASN A 6 15.938 2.052 -5.995 1.00 0.00 C ATOM 110 OD1 ASN A 6 16.074 3.081 -5.343 1.00 0.00 O ATOM 111 ND2 ASN A 6 16.892 1.152 -5.968 1.00 0.00 N ATOM 0 H ASN A 6 13.322 0.242 -5.281 1.00 0.00 H new ATOM 0 HA ASN A 6 13.293 3.166 -5.907 1.00 0.00 H new ATOM 0 HB2 ASN A 6 14.698 0.727 -7.137 1.00 0.00 H new ATOM 0 HB3 ASN A 6 14.806 2.349 -7.791 1.00 0.00 H new ATOM 0 HD21 ASN A 6 17.731 1.314 -5.410 1.00 0.00 H new ATOM 0 HD22 ASN A 6 16.795 0.290 -6.505 1.00 0.00 H new ATOM 118 N ILE A 7 10.851 2.059 -6.863 1.00 0.00 N ATOM 119 CA ILE A 7 9.670 2.011 -7.796 1.00 0.00 C ATOM 120 C ILE A 7 9.254 3.426 -8.353 1.00 0.00 C ATOM 121 O ILE A 7 8.108 3.868 -8.236 1.00 0.00 O ATOM 122 CB ILE A 7 8.526 1.142 -7.146 1.00 0.00 C ATOM 123 CG1 ILE A 7 7.480 0.659 -8.194 1.00 0.00 C ATOM 124 CG2 ILE A 7 7.824 1.795 -5.922 1.00 0.00 C ATOM 125 CD1 ILE A 7 6.600 -0.524 -7.750 1.00 0.00 C ATOM 0 H ILE A 7 10.591 2.092 -5.877 1.00 0.00 H new ATOM 0 HA ILE A 7 9.948 1.498 -8.716 1.00 0.00 H new ATOM 0 HB ILE A 7 9.050 0.271 -6.753 1.00 0.00 H new ATOM 0 HG12 ILE A 7 6.831 1.497 -8.448 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.007 0.376 -9.105 1.00 0.00 H new ATOM 0 HG21 ILE A 7 7.053 1.124 -5.544 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.558 1.982 -5.139 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.368 2.738 -6.224 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.907 -0.782 -8.550 1.00 0.00 H new ATOM 0 HD12 ILE A 7 7.232 -1.383 -7.526 1.00 0.00 H new ATOM 0 HD13 ILE A 7 6.038 -0.245 -6.859 1.00 0.00 H new ATOM 137 N ARG A 8 10.206 4.138 -8.985 1.00 0.00 N ATOM 138 CA ARG A 8 10.011 5.548 -9.442 1.00 0.00 C ATOM 139 C ARG A 8 10.918 5.926 -10.664 1.00 0.00 C ATOM 140 O ARG A 8 11.719 6.862 -10.606 1.00 0.00 O ATOM 141 CB ARG A 8 10.072 6.527 -8.221 1.00 0.00 C ATOM 142 CG ARG A 8 11.365 6.575 -7.353 1.00 0.00 C ATOM 143 CD ARG A 8 12.179 7.872 -7.519 1.00 0.00 C ATOM 144 NE ARG A 8 13.352 7.870 -6.601 1.00 0.00 N ATOM 145 CZ ARG A 8 14.379 8.720 -6.667 1.00 0.00 C ATOM 146 NH1 ARG A 8 14.475 9.673 -7.563 1.00 0.00 N ATOM 147 NH2 ARG A 8 15.339 8.598 -5.798 1.00 0.00 N ATOM 0 H ARG A 8 11.131 3.764 -9.198 1.00 0.00 H new ATOM 0 HA ARG A 8 9.007 5.651 -9.853 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.891 7.534 -8.598 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.241 6.280 -7.560 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.091 6.461 -6.304 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.997 5.725 -7.612 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.517 7.967 -8.551 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.547 8.735 -7.310 1.00 0.00 H new ATOM 0 HE ARG A 8 13.372 7.164 -5.865 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.740 9.794 -8.259 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.285 10.293 -7.563 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.295 7.866 -5.089 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.136 9.234 -5.826 1.00 0.00 H new