USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 119 hydrogens (12 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 NoAdj-H: A 7 DBB HB2 : A 7 DBB CB : A 3 CYS SG :(H bumps) USER MOD NoAdj-H: A 7 DBB H1 : A 7 DBB N : A 6 GLY C :(H bumps) USER MOD NoAdj-H: A 7 DBB H : A 7 DBB N : A 6 GLY C :(H bumps) USER MOD NoAdj-H: A 12 DBB HB3 : A 12 DBB CB : A 16 CYS SG :(H bumps) USER MOD NoAdj-H: A 12 DBB H1 : A 12 DBB N : A 11 PHE C :(H bumps) USER MOD Single : A 1 PHE N :NH3+ -130:sc= 0.383 (180deg=0.00334) USER MOD Single : A 5 GLN :FLIP amide:sc= -2.88! C(o=-3.6!,f=-2.9!) USER MOD Single : A 9 ASN : amide:sc= -11.2! C(o=-11!,f=-13!) USER MOD Single : A 14 ASN : amide:sc= -3.21! C(o=-3.2!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 12.496 -2.339 7.541 1.00 0.00 N ATOM 2 CA PHE A 1 11.617 -3.459 7.098 1.00 0.00 C ATOM 3 C PHE A 1 10.593 -2.934 6.099 1.00 0.00 C ATOM 4 O PHE A 1 9.425 -3.323 6.131 1.00 0.00 O ATOM 5 CB PHE A 1 10.905 -4.056 8.314 1.00 0.00 C ATOM 6 CG PHE A 1 10.071 -2.989 8.981 1.00 0.00 C ATOM 7 CD1 PHE A 1 8.752 -2.767 8.564 1.00 0.00 C ATOM 8 CD2 PHE A 1 10.615 -2.222 10.018 1.00 0.00 C ATOM 9 CE1 PHE A 1 7.979 -1.778 9.184 1.00 0.00 C ATOM 10 CE2 PHE A 1 9.842 -1.232 10.638 1.00 0.00 C ATOM 11 CZ PHE A 1 8.524 -1.011 10.221 1.00 0.00 C ATOM 0 H1 PHE A 1 13.492 -2.624 7.453 1.00 0.00 H new ATOM 0 H2 PHE A 1 12.320 -1.504 6.946 1.00 0.00 H new ATOM 0 H3 PHE A 1 12.289 -2.107 8.533 1.00 0.00 H new ATOM 0 HA PHE A 1 12.218 -4.233 6.620 1.00 0.00 H new ATOM 0 HB2 PHE A 1 10.272 -4.888 8.006 1.00 0.00 H new ATOM 0 HB3 PHE A 1 11.636 -4.455 9.018 1.00 0.00 H new ATOM 0 HD1 PHE A 1 8.332 -3.359 7.764 1.00 0.00 H new ATOM 0 HD2 PHE A 1 11.631 -2.394 10.340 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.962 -1.607 8.862 1.00 0.00 H new ATOM 0 HE2 PHE A 1 10.262 -0.640 11.437 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.927 -0.248 10.699 1.00 0.00 H new ATOM 23 N PHE A 2 11.037 -2.047 5.215 1.00 0.00 N ATOM 24 CA PHE A 2 10.149 -1.475 4.210 1.00 0.00 C ATOM 25 C PHE A 2 10.579 -1.898 2.809 1.00 0.00 C ATOM 26 O PHE A 2 11.715 -1.659 2.400 1.00 0.00 O ATOM 27 CB PHE A 2 10.163 0.052 4.309 1.00 0.00 C ATOM 28 CG PHE A 2 9.539 0.644 3.069 1.00 0.00 C ATOM 29 CD1 PHE A 2 8.438 0.017 2.470 1.00 0.00 C ATOM 30 CD2 PHE A 2 10.059 1.820 2.516 1.00 0.00 C ATOM 31 CE1 PHE A 2 7.860 0.566 1.320 1.00 0.00 C ATOM 32 CE2 PHE A 2 9.481 2.369 1.365 1.00 0.00 C ATOM 33 CZ PHE A 2 8.380 1.741 0.767 1.00 0.00 C ATOM 0 H PHE A 2 11.999 -1.711 5.174 1.00 0.00 H new ATOM 0 HA PHE A 2 9.140 -1.843 4.394 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.615 0.374 5.194 1.00 0.00 H new ATOM 0 HB3 PHE A 2 11.186 0.410 4.420 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.036 -0.890 2.896 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.907 2.304 2.978 1.00 0.00 H new ATOM 0 HE1 PHE A 2 7.012 0.082 0.859 1.00 0.00 H new ATOM 0 HE2 PHE A 2 9.883 3.276 0.938 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.933 2.164 -0.121 1.00 0.00 H new ATOM 43 N CYS A 3 9.664 -2.530 2.081 1.00 0.00 N ATOM 44 CA CYS A 3 9.959 -2.978 0.724 1.00 0.00 C ATOM 45 C CYS A 3 8.733 -2.838 -0.170 1.00 0.00 C ATOM 46 O CYS A 3 7.807 -3.646 -0.100 1.00 0.00 O ATOM 47 CB CYS A 3 10.399 -4.443 0.743 1.00 0.00 C ATOM 48 SG CYS A 3 12.206 -4.532 0.709 1.00 0.00 S ATOM 0 H CYS A 3 8.720 -2.742 2.404 1.00 0.00 H new ATOM 0 HA CYS A 3 10.761 -2.355 0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.017 -4.937 1.636 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.982 -4.970 -0.115 1.00 0.00 H new ATOM 53 N VAL A 4 8.736 -1.812 -1.015 1.00 0.00 N ATOM 54 CA VAL A 4 7.619 -1.581 -1.924 1.00 0.00 C ATOM 55 C VAL A 4 7.492 -2.729 -2.920 1.00 0.00 C ATOM 56 O VAL A 4 6.390 -3.200 -3.201 1.00 0.00 O ATOM 57 CB VAL A 4 7.825 -0.267 -2.679 1.00 0.00 C ATOM 58 CG1 VAL A 4 7.302 0.896 -1.834 1.00 0.00 C ATOM 59 CG2 VAL A 4 9.317 -0.067 -2.954 1.00 0.00 C ATOM 0 H VAL A 4 9.493 -1.132 -1.089 1.00 0.00 H new ATOM 0 HA VAL A 4 6.702 -1.523 -1.337 1.00 0.00 H new ATOM 0 HB VAL A 4 7.282 -0.302 -3.623 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.449 1.832 -2.373 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.239 0.754 -1.637 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.844 0.932 -0.889 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.465 0.869 -3.492 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.860 -0.033 -2.009 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.690 -0.895 -3.557 1.00 0.00 H new ATOM 69 N GLN A 5 8.627 -3.173 -3.451 1.00 0.00 N ATOM 70 CA GLN A 5 8.630 -4.268 -4.413 1.00 0.00 C ATOM 71 C GLN A 5 9.838 -5.173 -4.192 1.00 0.00 C ATOM 72 O GLN A 5 10.956 -4.837 -4.582 1.00 0.00 O ATOM 73 CB GLN A 5 8.660 -3.713 -5.838 1.00 0.00 C ATOM 74 CG GLN A 5 7.461 -2.787 -6.052 1.00 0.00 C ATOM 75 CD GLN A 5 6.164 -3.582 -5.955 1.00 0.00 C ATOM 76 OE1 GLN A 5 5.186 -3.131 -5.219 1.00 0.00 O flip ATOM 77 NE2 GLN A 5 6.039 -4.643 -6.567 1.00 0.00 N flip ATOM 0 H GLN A 5 9.549 -2.795 -3.233 1.00 0.00 H new ATOM 0 HA GLN A 5 7.721 -4.853 -4.271 1.00 0.00 H new ATOM 0 HB2 GLN A 5 9.589 -3.168 -6.008 1.00 0.00 H new ATOM 0 HB3 GLN A 5 8.634 -4.531 -6.558 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.467 -1.993 -5.306 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.531 -2.308 -7.028 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.805 -4.993 -7.142 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.169 -5.171 -6.499 1.00 0.00 H new ATOM 86 N GLY A 6 9.605 -6.320 -3.562 1.00 0.00 N ATOM 87 CA GLY A 6 10.685 -7.260 -3.285 1.00 0.00 C ATOM 88 C GLY A 6 11.942 -6.525 -2.830 1.00 0.00 C ATOM 89 O GLY A 6 13.044 -7.072 -2.878 1.00 0.00 O ATOM 0 H GLY A 6 8.686 -6.619 -3.236 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.371 -7.964 -2.514 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.903 -7.843 -4.180 1.00 0.00 H new HETATM 93 N DBB A 7 11.767 -5.284 -2.389 1.00 0.00 N HETATM 94 CA DBB A 7 12.895 -4.480 -1.933 1.00 0.00 C HETATM 95 C DBB A 7 13.455 -3.644 -3.080 1.00 0.00 C HETATM 96 O DBB A 7 14.667 -3.600 -3.294 1.00 0.00 O HETATM 97 CB DBB A 7 12.453 -3.557 -0.796 1.00 0.00 C HETATM 98 CG DBB A 7 13.530 -2.500 -0.548 1.00 0.00 C HETATM 0 HG3 DBB A 7 14.465 -2.990 -0.275 1.00 0.00 H new HETATM 0 HG2 DBB A 7 13.679 -1.913 -1.454 1.00 0.00 H new HETATM 0 HG1 DBB A 7 13.215 -1.842 0.262 1.00 0.00 H new HETATM 0 HB3 DBB A 7 11.508 -3.076 -1.050 1.00 0.00 H new HETATM 0 HA DBB A 7 13.674 -5.152 -1.573 1.00 0.00 H new ATOM 105 N ALA A 8 12.566 -2.983 -3.814 1.00 0.00 N ATOM 106 CA ALA A 8 12.985 -2.150 -4.935 1.00 0.00 C ATOM 107 C ALA A 8 12.817 -0.672 -4.596 1.00 0.00 C ATOM 108 O ALA A 8 12.336 0.112 -5.414 1.00 0.00 O ATOM 109 CB ALA A 8 12.155 -2.488 -6.175 1.00 0.00 C ATOM 0 H ALA A 8 11.559 -3.007 -3.655 1.00 0.00 H new ATOM 0 HA ALA A 8 14.038 -2.348 -5.137 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.474 -1.862 -7.008 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.298 -3.537 -6.434 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.100 -2.307 -5.968 1.00 0.00 H new ATOM 115 N ASN A 9 13.217 -0.299 -3.384 1.00 0.00 N ATOM 116 CA ASN A 9 13.103 1.087 -2.947 1.00 0.00 C ATOM 117 C ASN A 9 14.043 1.982 -3.749 1.00 0.00 C ATOM 118 O ASN A 9 13.628 2.630 -4.710 1.00 0.00 O ATOM 119 CB ASN A 9 13.440 1.195 -1.459 1.00 0.00 C ATOM 120 CG ASN A 9 12.294 0.636 -0.623 1.00 0.00 C ATOM 121 OD1 ASN A 9 11.492 -0.157 -1.118 1.00 0.00 O ATOM 122 ND2 ASN A 9 12.167 1.003 0.623 1.00 0.00 N ATOM 0 H ASN A 9 13.620 -0.932 -2.693 1.00 0.00 H new ATOM 0 HA ASN A 9 12.077 1.416 -3.112 1.00 0.00 H new ATOM 0 HB2 ASN A 9 14.358 0.648 -1.245 1.00 0.00 H new ATOM 0 HB3 ASN A 9 13.621 2.237 -1.193 1.00 0.00 H new ATOM 0 HD21 ASN A 9 11.403 0.633 1.188 1.00 0.00 H new ATOM 0 HD22 ASN A 9 12.832 1.660 1.032 1.00 0.00 H new ATOM 129 N ARG A 10 15.309 2.012 -3.346 1.00 0.00 N ATOM 130 CA ARG A 10 16.298 2.835 -4.032 1.00 0.00 C ATOM 131 C ARG A 10 16.031 4.315 -3.780 1.00 0.00 C ATOM 132 O ARG A 10 16.612 5.182 -4.434 1.00 0.00 O ATOM 133 CB ARG A 10 16.259 2.557 -5.536 1.00 0.00 C ATOM 134 CG ARG A 10 16.932 1.214 -5.824 1.00 0.00 C ATOM 135 CD ARG A 10 15.925 0.082 -5.612 1.00 0.00 C ATOM 136 NE ARG A 10 16.553 -1.208 -5.875 1.00 0.00 N ATOM 137 CZ ARG A 10 17.287 -1.818 -4.950 1.00 0.00 C ATOM 138 NH1 ARG A 10 17.455 -1.262 -3.780 1.00 0.00 N1+ ATOM 139 NH2 ARG A 10 17.837 -2.971 -5.209 1.00 0.00 N ATOM 0 H ARG A 10 15.672 1.481 -2.555 1.00 0.00 H new ATOM 0 HA ARG A 10 17.284 2.583 -3.642 1.00 0.00 H new ATOM 0 HB2 ARG A 10 15.227 2.542 -5.887 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.768 3.354 -6.077 1.00 0.00 H new ATOM 0 HG2 ARG A 10 17.306 1.195 -6.848 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.792 1.078 -5.168 1.00 0.00 H new ATOM 0 HD2 ARG A 10 15.547 0.109 -4.590 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.069 0.219 -6.272 1.00 0.00 H new ATOM 0 HE ARG A 10 16.427 -1.650 -6.785 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.023 -0.361 -3.577 1.00 0.00 H new ATOM 0 HH12 ARG A 10 18.018 -1.729 -3.069 1.00 0.00 H new ATOM 0 HH21 ARG A 10 17.704 -3.406 -6.122 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.400 -3.438 -4.499 1.00 0.00 H new ATOM 153 N PHE A 11 15.147 4.598 -2.829 1.00 0.00 N ATOM 154 CA PHE A 11 14.813 5.978 -2.497 1.00 0.00 C ATOM 155 C PHE A 11 14.394 6.092 -1.035 1.00 0.00 C ATOM 156 O PHE A 11 14.359 7.187 -0.472 1.00 0.00 O ATOM 157 CB PHE A 11 13.675 6.470 -3.394 1.00 0.00 C ATOM 158 CG PHE A 11 12.468 5.581 -3.209 1.00 0.00 C ATOM 159 CD1 PHE A 11 11.612 5.781 -2.120 1.00 0.00 C ATOM 160 CD2 PHE A 11 12.205 4.557 -4.128 1.00 0.00 C ATOM 161 CE1 PHE A 11 10.494 4.957 -1.949 1.00 0.00 C ATOM 162 CE2 PHE A 11 11.087 3.733 -3.956 1.00 0.00 C ATOM 163 CZ PHE A 11 10.231 3.933 -2.867 1.00 0.00 C ATOM 0 H PHE A 11 14.652 3.896 -2.278 1.00 0.00 H new ATOM 0 HA PHE A 11 15.697 6.594 -2.659 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.422 7.501 -3.146 1.00 0.00 H new ATOM 0 HB3 PHE A 11 13.990 6.461 -4.437 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.814 6.571 -1.412 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.865 4.403 -4.969 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.834 5.111 -1.108 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.885 2.943 -4.664 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.368 3.298 -2.735 1.00 0.00 H new HETATM 173 N DBB A 12 14.080 4.954 -0.425 1.00 0.00 N HETATM 174 CA DBB A 12 13.661 4.939 0.972 1.00 0.00 C HETATM 175 C DBB A 12 13.657 3.503 1.477 1.00 0.00 C HETATM 176 O DBB A 12 12.688 3.033 2.072 1.00 0.00 O HETATM 177 CB DBB A 12 14.615 5.787 1.814 1.00 0.00 C HETATM 178 CG DBB A 12 15.978 5.859 1.123 1.00 0.00 C HETATM 0 HG3 DBB A 12 16.385 4.854 1.015 1.00 0.00 H new HETATM 0 HG2 DBB A 12 15.863 6.311 0.138 1.00 0.00 H new HETATM 0 HG1 DBB A 12 16.659 6.463 1.723 1.00 0.00 H new HETATM 0 HB2 DBB A 12 14.722 5.354 2.809 1.00 0.00 H new HETATM 0 HA DBB A 12 12.658 5.357 1.055 1.00 0.00 H new HETATM 0 H DBB A 12 14.312 4.080 -0.897 1.00 0.00 H new ATOM 185 N ILE A 13 14.759 2.804 1.223 1.00 0.00 N ATOM 186 CA ILE A 13 14.883 1.413 1.644 1.00 0.00 C ATOM 187 C ILE A 13 14.344 1.231 3.059 1.00 0.00 C ATOM 188 O ILE A 13 13.945 0.133 3.446 1.00 0.00 O ATOM 189 CB ILE A 13 16.349 0.983 1.596 1.00 0.00 C ATOM 190 CG1 ILE A 13 17.039 1.654 0.405 1.00 0.00 C ATOM 191 CG2 ILE A 13 16.430 -0.537 1.440 1.00 0.00 C ATOM 192 CD1 ILE A 13 17.669 2.972 0.857 1.00 0.00 C ATOM 0 H ILE A 13 15.573 3.174 0.732 1.00 0.00 H new ATOM 0 HA ILE A 13 14.300 0.793 0.963 1.00 0.00 H new ATOM 0 HB ILE A 13 16.845 1.281 2.520 1.00 0.00 H new ATOM 0 HG12 ILE A 13 17.804 0.994 -0.005 1.00 0.00 H new ATOM 0 HG13 ILE A 13 16.317 1.838 -0.391 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.475 -0.844 1.406 1.00 0.00 H new ATOM 0 HG22 ILE A 13 15.939 -1.016 2.287 1.00 0.00 H new ATOM 0 HG23 ILE A 13 15.934 -0.835 0.516 1.00 0.00 H new ATOM 0 HD11 ILE A 13 18.160 3.450 0.009 1.00 0.00 H new ATOM 0 HD12 ILE A 13 16.893 3.632 1.246 1.00 0.00 H new ATOM 0 HD13 ILE A 13 18.403 2.775 1.638 1.00 0.00 H new ATOM 204 N ASN A 14 14.336 2.315 3.828 1.00 0.00 N ATOM 205 CA ASN A 14 13.839 2.265 5.198 1.00 0.00 C ATOM 206 C ASN A 14 12.724 3.286 5.401 1.00 0.00 C ATOM 207 O ASN A 14 12.940 4.345 5.990 1.00 0.00 O ATOM 208 CB ASN A 14 14.979 2.548 6.178 1.00 0.00 C ATOM 209 CG ASN A 14 15.482 3.976 5.993 1.00 0.00 C ATOM 210 OD1 ASN A 14 14.995 4.699 5.124 1.00 0.00 O ATOM 211 ND2 ASN A 14 16.433 4.426 6.764 1.00 0.00 N ATOM 0 H ASN A 14 14.666 3.233 3.529 1.00 0.00 H new ATOM 0 HA ASN A 14 13.440 1.268 5.384 1.00 0.00 H new ATOM 0 HB2 ASN A 14 14.634 2.405 7.202 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.794 1.842 6.015 1.00 0.00 H new ATOM 0 HD21 ASN A 14 16.775 5.380 6.648 1.00 0.00 H new ATOM 0 HD22 ASN A 14 16.834 3.824 7.483 1.00 0.00 H new ATOM 218 N VAL A 15 11.534 2.960 4.909 1.00 0.00 N ATOM 219 CA VAL A 15 10.393 3.860 5.037 1.00 0.00 C ATOM 220 C VAL A 15 10.816 5.303 4.779 1.00 0.00 C ATOM 221 O VAL A 15 10.882 6.115 5.702 1.00 0.00 O ATOM 222 CB VAL A 15 9.793 3.745 6.439 1.00 0.00 C ATOM 223 CG1 VAL A 15 8.381 4.334 6.441 1.00 0.00 C ATOM 224 CG2 VAL A 15 9.730 2.271 6.848 1.00 0.00 C ATOM 0 H VAL A 15 11.335 2.087 4.422 1.00 0.00 H new ATOM 0 HA VAL A 15 9.645 3.576 4.297 1.00 0.00 H new ATOM 0 HB VAL A 15 10.416 4.293 7.146 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.954 4.252 7.440 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.424 5.384 6.150 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.758 3.787 5.734 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.302 2.189 7.847 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.107 1.723 6.141 1.00 0.00 H new ATOM 0 HG23 VAL A 15 10.735 1.850 6.848 1.00 0.00 H new ATOM 234 N CYS A 16 11.104 5.613 3.519 1.00 0.00 N ATOM 235 CA CYS A 16 11.521 6.961 3.151 1.00 0.00 C ATOM 236 C CYS A 16 11.315 7.195 1.658 1.00 0.00 C ATOM 237 O CYS A 16 10.845 6.286 0.994 1.00 0.00 O ATOM 238 CB CYS A 16 12.996 7.166 3.503 1.00 0.00 C ATOM 239 SG CYS A 16 13.943 7.459 1.988 1.00 0.00 S ATOM 240 OXT CYS A 16 11.630 8.282 1.200 1.00 0.00 O ATOM 0 H CYS A 16 11.057 4.955 2.741 1.00 0.00 H new ATOM 0 HA CYS A 16 10.913 7.675 3.707 1.00 0.00 H new ATOM 0 HB2 CYS A 16 13.105 8.012 4.182 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.382 6.289 4.022 1.00 0.00 H new TER 245 CYS A 16