USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 86 hydrogens (34 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 1 DPN H2 : A 1 DPN N : A 10 LEU C :(H bumps) USER MOD NoAdj-H: A 1 DPN H : A 1 DPN N : A 10 LEU C :(H bumps) USER MOD NoAdj-H: A 2 BE2HN22 : A 2 BE2 N2 : A 1 DPN C :(H bumps) USER MOD NoAdj-H: A 4 DPN H2 : A 4 DPN N : A 3 PHE C :(H bumps) USER MOD NoAdj-H: A 4 DPN H : A 4 DPN N : A 3 PHE C :(H bumps) USER MOD NoAdj-H: A 9 ORN H2 : A 9 ORN N : A 8 VAL C :(H bumps) USER MOD NoAdj-H: A 9 ORN H : A 9 ORN N : A 8 VAL C :(H bumps) USER MOD Single : A 5 ASN : amide:sc= 1.17 K(o=1.2,f=-7.8!) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 1.971 -5.155 -2.474 1.00 0.00 N HETATM 2 CA DPN A 1 3.379 -5.602 -2.349 1.00 0.00 C HETATM 3 C DPN A 1 4.250 -4.875 -3.382 1.00 0.00 C HETATM 4 O DPN A 1 4.867 -5.524 -4.216 1.00 0.00 O HETATM 5 CB DPN A 1 3.947 -5.614 -0.902 1.00 0.00 C HETATM 6 CG DPN A 1 5.247 -4.862 -0.735 1.00 0.00 C HETATM 7 CD1 DPN A 1 5.273 -3.622 -0.071 1.00 0.00 C HETATM 8 CD2 DPN A 1 6.454 -5.398 -1.227 1.00 0.00 C HETATM 9 CE1 DPN A 1 6.488 -2.910 0.093 1.00 0.00 C HETATM 10 CE2 DPN A 1 7.675 -4.697 -1.071 1.00 0.00 C HETATM 11 CZ DPN A 1 7.688 -3.447 -0.414 1.00 0.00 C HETATM 0 HZ DPN A 1 8.623 -2.899 -0.299 1.00 0.00 H new HETATM 0 HE2 DPN A 1 8.602 -5.121 -1.457 1.00 0.00 H new HETATM 0 HE1 DPN A 1 6.494 -1.950 0.610 1.00 0.00 H new HETATM 0 HD2 DPN A 1 6.448 -6.363 -1.733 1.00 0.00 H new HETATM 0 HD1 DPN A 1 4.347 -3.203 0.323 1.00 0.00 H new HETATM 0 HB3 DPN A 1 3.204 -5.185 -0.230 1.00 0.00 H new HETATM 0 HB2 DPN A 1 4.097 -6.648 -0.592 1.00 0.00 H new HETATM 0 HA DPN A 1 3.402 -6.665 -2.589 1.00 0.00 H new HETATM 21 C BE2 A 2 4.858 -0.799 -2.298 1.00 0.00 C HETATM 22 O1 BE2 A 2 4.077 -1.439 -1.620 1.00 0.00 O HETATM 23 C1 BE2 A 2 5.244 -1.227 -3.708 1.00 0.00 C HETATM 24 C2 BE2 A 2 4.936 -2.544 -4.174 1.00 0.00 C HETATM 25 C3 BE2 A 2 5.296 -2.907 -5.492 1.00 0.00 C HETATM 26 N2 BE2 A 2 4.265 -3.484 -3.308 1.00 0.00 N HETATM 27 C4 BE2 A 2 5.954 -2.002 -6.332 1.00 0.00 C HETATM 28 C5 BE2 A 2 6.261 -0.718 -5.880 1.00 0.00 C HETATM 29 C6 BE2 A 2 5.917 -0.328 -4.582 1.00 0.00 C HETATM 0 HN21 BE2 A 2 4.008 -3.210 -2.360 1.00 0.00 H new HETATM 0 H6 BE2 A 2 6.167 0.675 -4.236 1.00 0.00 H new HETATM 0 H5 BE2 A 2 6.771 -0.017 -6.541 1.00 0.00 H new HETATM 0 H4 BE2 A 2 6.228 -2.301 -7.344 1.00 0.00 H new HETATM 0 H3 BE2 A 2 5.058 -3.905 -5.859 1.00 0.00 H new ATOM 35 N PHE A 3 5.416 0.375 -1.826 1.00 0.00 N ATOM 36 CA PHE A 3 5.173 0.851 -0.491 1.00 0.00 C ATOM 37 C PHE A 3 3.995 1.805 -0.538 1.00 0.00 C ATOM 38 O PHE A 3 4.134 2.966 -0.913 1.00 0.00 O ATOM 39 CB PHE A 3 6.418 1.518 0.097 1.00 0.00 C ATOM 40 CG PHE A 3 6.381 1.634 1.598 1.00 0.00 C ATOM 41 CD1 PHE A 3 5.626 2.647 2.225 1.00 0.00 C ATOM 42 CD2 PHE A 3 7.095 0.721 2.398 1.00 0.00 C ATOM 43 CE1 PHE A 3 5.580 2.747 3.639 1.00 0.00 C ATOM 44 CE2 PHE A 3 7.059 0.812 3.813 1.00 0.00 C ATOM 45 CZ PHE A 3 6.300 1.827 4.433 1.00 0.00 C ATOM 0 H PHE A 3 6.027 0.975 -2.380 1.00 0.00 H new ATOM 0 HA PHE A 3 4.938 0.013 0.165 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.299 0.947 -0.194 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.526 2.513 -0.335 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.077 3.355 1.622 1.00 0.00 H new ATOM 0 HD2 PHE A 3 7.677 -0.058 1.928 1.00 0.00 H new ATOM 0 HE1 PHE A 3 4.996 3.525 4.108 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.612 0.106 4.415 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.270 1.900 5.510 1.00 0.00 H new HETATM 55 N DPN A 4 2.848 1.243 -0.164 1.00 0.00 N HETATM 56 CA DPN A 4 1.515 1.871 -0.208 1.00 0.00 C HETATM 57 C DPN A 4 1.237 2.706 1.030 1.00 0.00 C HETATM 58 O DPN A 4 2.149 3.171 1.704 1.00 0.00 O HETATM 59 CB DPN A 4 1.226 2.647 -1.510 1.00 0.00 C HETATM 60 CG DPN A 4 1.294 1.790 -2.748 1.00 0.00 C HETATM 61 CD1 DPN A 4 2.468 1.738 -3.527 1.00 0.00 C HETATM 62 CD2 DPN A 4 0.180 1.025 -3.143 1.00 0.00 C HETATM 63 CE1 DPN A 4 2.535 0.921 -4.682 1.00 0.00 C HETATM 64 CE2 DPN A 4 0.233 0.213 -4.305 1.00 0.00 C HETATM 65 CZ DPN A 4 1.416 0.159 -5.070 1.00 0.00 C HETATM 0 HZ DPN A 4 1.464 -0.470 -5.959 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -0.639 -0.368 -4.606 1.00 0.00 H new HETATM 0 HE1 DPN A 4 3.452 0.882 -5.270 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -0.734 1.057 -2.549 1.00 0.00 H new HETATM 0 HD1 DPN A 4 3.334 2.333 -3.237 1.00 0.00 H new HETATM 0 HB3 DPN A 4 0.236 3.097 -1.443 1.00 0.00 H new HETATM 0 HB2 DPN A 4 1.942 3.464 -1.603 1.00 0.00 H new HETATM 0 HA DPN A 4 0.808 1.041 -0.209 1.00 0.00 H new ATOM 75 N ASN A 5 -0.038 2.883 1.332 1.00 0.00 N ATOM 76 CA ASN A 5 -0.470 3.685 2.466 1.00 0.00 C ATOM 77 C ASN A 5 -1.383 2.832 3.347 1.00 0.00 C ATOM 78 O ASN A 5 -1.508 1.630 3.130 1.00 0.00 O ATOM 79 CB ASN A 5 -1.162 4.967 1.967 1.00 0.00 C ATOM 80 CG ASN A 5 -2.382 4.680 1.122 1.00 0.00 C ATOM 81 OD1 ASN A 5 -3.403 4.264 1.634 1.00 0.00 O ATOM 82 ND2 ASN A 5 -2.288 4.908 -0.162 1.00 0.00 N ATOM 0 H ASN A 5 -0.805 2.474 0.797 1.00 0.00 H new ATOM 0 HA ASN A 5 0.383 4.000 3.066 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.453 5.575 2.824 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.452 5.555 1.385 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -3.089 4.737 -0.770 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.414 5.257 -0.555 1.00 0.00 H new ATOM 89 N GLN A 6 -1.997 3.448 4.347 1.00 0.00 N ATOM 90 CA GLN A 6 -2.821 2.728 5.319 1.00 0.00 C ATOM 91 C GLN A 6 -4.088 2.101 4.744 1.00 0.00 C ATOM 92 O GLN A 6 -4.534 1.061 5.211 1.00 0.00 O ATOM 93 CB GLN A 6 -3.226 3.693 6.438 1.00 0.00 C ATOM 94 CG GLN A 6 -2.041 4.234 7.243 1.00 0.00 C ATOM 95 CD GLN A 6 -2.447 5.229 8.278 1.00 0.00 C ATOM 96 OE1 GLN A 6 -3.544 5.750 8.271 1.00 0.00 O ATOM 97 NE2 GLN A 6 -1.552 5.511 9.171 1.00 0.00 N ATOM 0 H GLN A 6 -1.942 4.453 4.511 1.00 0.00 H new ATOM 0 HA GLN A 6 -2.205 1.904 5.679 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.771 4.531 6.004 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.911 3.183 7.115 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.528 3.403 7.727 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.327 4.697 6.562 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -0.642 5.052 9.143 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.758 6.192 9.902 1.00 0.00 H new ATOM 106 N TYR A 7 -4.663 2.744 3.744 1.00 0.00 N ATOM 107 CA TYR A 7 -5.935 2.307 3.170 1.00 0.00 C ATOM 108 C TYR A 7 -5.746 1.424 1.942 1.00 0.00 C ATOM 109 O TYR A 7 -6.485 0.469 1.726 1.00 0.00 O ATOM 110 CB TYR A 7 -6.755 3.540 2.790 1.00 0.00 C ATOM 111 CG TYR A 7 -6.512 4.711 3.722 1.00 0.00 C ATOM 112 CD1 TYR A 7 -5.786 5.843 3.285 1.00 0.00 C ATOM 113 CD2 TYR A 7 -6.992 4.694 5.048 1.00 0.00 C ATOM 114 CE1 TYR A 7 -5.539 6.934 4.163 1.00 0.00 C ATOM 115 CE2 TYR A 7 -6.741 5.782 5.928 1.00 0.00 C ATOM 116 CZ TYR A 7 -6.021 6.889 5.476 1.00 0.00 C ATOM 117 OH TYR A 7 -5.794 7.943 6.323 1.00 0.00 O ATOM 0 H TYR A 7 -4.270 3.577 3.306 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.454 1.710 3.920 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.509 3.835 1.770 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.815 3.285 2.802 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -5.414 5.879 2.272 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -7.557 3.844 5.399 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.982 7.793 3.818 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -7.107 5.752 6.944 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.196 7.753 7.197 1.00 0.00 H new ATOM 127 N VAL A 8 -4.745 1.751 1.137 1.00 0.00 N ATOM 128 CA VAL A 8 -4.435 0.993 -0.072 1.00 0.00 C ATOM 129 C VAL A 8 -2.996 0.544 0.004 1.00 0.00 C ATOM 130 O VAL A 8 -2.061 1.363 -0.060 1.00 0.00 O ATOM 131 CB VAL A 8 -4.670 1.829 -1.357 1.00 0.00 C ATOM 132 CG1 VAL A 8 -4.303 1.014 -2.616 1.00 0.00 C ATOM 133 CG2 VAL A 8 -6.133 2.247 -1.432 1.00 0.00 C ATOM 0 H VAL A 8 -4.126 2.545 1.300 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.102 0.133 -0.128 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.033 2.713 -1.317 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.476 1.620 -3.505 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.252 0.728 -2.571 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.922 0.118 -2.662 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -6.298 2.835 -2.335 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.764 1.359 -1.457 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.385 2.847 -0.558 1.00 0.00 H new HETATM 143 N ORN A 9 -2.838 -0.765 0.149 1.00 0.00 N HETATM 144 CA ORN A 9 -1.544 -1.393 0.410 1.00 0.00 C HETATM 145 CB ORN A 9 -1.369 -1.604 1.934 1.00 0.00 C HETATM 146 CG ORN A 9 0.129 -1.525 2.326 1.00 0.00 C HETATM 147 CD ORN A 9 0.304 -1.519 3.857 1.00 0.00 C HETATM 148 NE ORN A 9 -0.006 -2.842 4.449 1.00 0.00 N HETATM 149 C ORN A 9 -1.414 -2.704 -0.377 1.00 0.00 C HETATM 150 O ORN A 9 -2.215 -3.631 -0.197 1.00 0.00 O HETATM 0 HG3 ORN A 9 0.665 -2.373 1.899 1.00 0.00 H new HETATM 0 HG2 ORN A 9 0.571 -0.623 1.903 1.00 0.00 H new HETATM 0 HE2 ORN A 9 0.069 -2.980 5.457 1.00 0.00 H new HETATM 0 HE1 ORN A 9 -0.294 -3.615 3.849 1.00 0.00 H new HETATM 0 HD3 ORN A 9 1.328 -1.240 4.105 1.00 0.00 H new HETATM 0 HD2 ORN A 9 -0.347 -0.763 4.295 1.00 0.00 H new HETATM 0 HB3 ORN A 9 -1.934 -0.847 2.479 1.00 0.00 H new HETATM 0 HB2 ORN A 9 -1.775 -2.574 2.222 1.00 0.00 H new HETATM 0 HA ORN A 9 -0.742 -0.739 0.068 1.00 0.00 H new ATOM 162 N LEU A 10 -0.375 -2.769 -1.206 1.00 0.00 N ATOM 163 CA LEU A 10 -0.068 -3.892 -2.074 1.00 0.00 C ATOM 164 C LEU A 10 1.414 -4.131 -1.827 1.00 0.00 C ATOM 165 O LEU A 10 2.013 -3.373 -1.074 1.00 0.00 O ATOM 166 CB LEU A 10 -0.336 -3.552 -3.557 1.00 0.00 C ATOM 167 CG LEU A 10 -1.775 -3.584 -4.126 1.00 0.00 C ATOM 168 CD1 LEU A 10 -2.423 -4.952 -3.899 1.00 0.00 C ATOM 169 CD2 LEU A 10 -2.687 -2.488 -3.564 1.00 0.00 C ATOM 0 H LEU A 10 0.300 -2.009 -1.291 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.684 -4.767 -1.865 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.056 -2.550 -3.733 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.262 -4.238 -4.157 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.668 -3.393 -5.194 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.433 -4.948 -4.308 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.833 -5.721 -4.397 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.465 -5.162 -2.830 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.678 -2.575 -4.010 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.765 -2.598 -2.482 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.268 -1.510 -3.800 1.00 0.00 H new TER 181 LEU A 10