USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 96 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 NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 17 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 17 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc=-0.00187 (180deg=-0.00187) USER MOD Single : A 2 HIS : no HE2:sc= -2.89! C(o=-2.9!,f=-7!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 78:sc= -0.694 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.100 -0.972 -4.064 1.00 40.02 N ATOM 2 CA GLY A 1 -10.324 -1.979 -4.766 1.00 33.33 C ATOM 3 C GLY A 1 -8.985 -1.452 -5.240 1.00 11.00 C ATOM 4 O GLY A 1 -8.480 -1.868 -6.284 1.00 41.42 O ATOM 0 H1 GLY A 1 -12.006 -1.382 -3.760 1.00 40.02 H new ATOM 0 HA2 GLY A 1 -10.163 -2.833 -4.108 1.00 33.33 H new ATOM 0 HA3 GLY A 1 -10.893 -2.340 -5.623 1.00 33.33 H new ATOM 8 N HIS A 2 -8.407 -0.533 -4.475 1.00 20.13 N ATOM 9 CA HIS A 2 -7.118 0.052 -4.823 1.00 13.14 C ATOM 10 C HIS A 2 -6.046 -0.354 -3.816 1.00 11.31 C ATOM 11 O HIS A 2 -6.317 -0.476 -2.621 1.00 0.41 O ATOM 12 CB HIS A 2 -7.226 1.576 -4.884 1.00 10.52 C ATOM 13 CG HIS A 2 -5.953 2.282 -4.528 1.00 70.04 C ATOM 14 ND1 HIS A 2 -5.786 2.992 -3.358 1.00 21.53 N ATOM 15 CD2 HIS A 2 -4.780 2.382 -5.197 1.00 0.41 C ATOM 16 CE1 HIS A 2 -4.568 3.500 -3.323 1.00 4.11 C ATOM 17 NE2 HIS A 2 -3.936 3.144 -4.427 1.00 3.31 N ATOM 0 H HIS A 2 -8.811 -0.177 -3.609 1.00 20.13 H new ATOM 0 HA HIS A 2 -6.830 -0.324 -5.804 1.00 13.14 H new ATOM 0 HB2 HIS A 2 -7.526 1.871 -5.890 1.00 10.52 H new ATOM 0 HB3 HIS A 2 -8.015 1.903 -4.207 1.00 10.52 H new ATOM 0 HD1 HIS A 2 -6.494 3.107 -2.632 1.00 21.53 H new ATOM 0 HD2 HIS A 2 -4.551 1.944 -6.157 1.00 0.41 H new ATOM 0 HE1 HIS A 2 -4.158 4.104 -2.527 1.00 4.11 H new ATOM 24 N CYS A 3 -4.828 -0.561 -4.307 1.00 21.41 N ATOM 25 CA CYS A 3 -3.716 -0.955 -3.450 1.00 51.14 C ATOM 26 C CYS A 3 -2.400 -0.391 -3.976 1.00 5.40 C ATOM 27 O CYS A 3 -2.229 -0.203 -5.181 1.00 30.42 O ATOM 28 CB CYS A 3 -3.629 -2.480 -3.359 1.00 71.45 C ATOM 29 SG CYS A 3 -4.967 -3.244 -2.386 1.00 15.14 S ATOM 0 H CYS A 3 -4.587 -0.462 -5.293 1.00 21.41 H new ATOM 0 HA CYS A 3 -3.895 -0.548 -2.455 1.00 51.14 H new ATOM 0 HB2 CYS A 3 -3.644 -2.895 -4.367 1.00 71.45 H new ATOM 0 HB3 CYS A 3 -2.671 -2.753 -2.917 1.00 71.45 H new ATOM 33 N ILE A 4 -1.470 -0.125 -3.064 1.00 75.11 N ATOM 34 CA ILE A 4 -0.169 0.416 -3.436 1.00 13.15 C ATOM 35 C ILE A 4 0.941 -0.183 -2.579 1.00 22.34 C ATOM 36 O ILE A 4 0.676 -0.789 -1.541 1.00 41.41 O ATOM 37 CB ILE A 4 -0.137 1.950 -3.298 1.00 40.14 C ATOM 38 CG1 ILE A 4 -0.735 2.376 -1.956 1.00 75.33 C ATOM 39 CG2 ILE A 4 -0.888 2.601 -4.451 1.00 22.02 C ATOM 40 CD1 ILE A 4 -0.313 3.762 -1.519 1.00 21.23 C ATOM 0 H ILE A 4 -1.594 -0.275 -2.063 1.00 75.11 H new ATOM 0 HA ILE A 4 -0.003 0.149 -4.480 1.00 13.15 H new ATOM 0 HB ILE A 4 0.901 2.282 -3.333 1.00 40.14 H new ATOM 0 HG12 ILE A 4 -1.822 2.341 -2.024 1.00 75.33 H new ATOM 0 HG13 ILE A 4 -0.440 1.657 -1.191 1.00 75.33 H new ATOM 0 HG21 ILE A 4 -0.857 3.685 -4.340 1.00 22.02 H new ATOM 0 HG22 ILE A 4 -0.421 2.319 -5.395 1.00 22.02 H new ATOM 0 HG23 ILE A 4 -1.925 2.265 -4.445 1.00 22.02 H new ATOM 0 HD11 ILE A 4 -0.775 3.997 -0.560 1.00 21.23 H new ATOM 0 HD12 ILE A 4 0.772 3.797 -1.418 1.00 21.23 H new ATOM 0 HD13 ILE A 4 -0.632 4.491 -2.264 1.00 21.23 H new ATOM 51 N GLN A 5 2.182 -0.008 -3.019 1.00 60.12 N ATOM 52 CA GLN A 5 3.331 -0.531 -2.292 1.00 51.33 C ATOM 53 C GLN A 5 4.212 0.604 -1.776 1.00 63.40 C ATOM 54 O GLN A 5 4.449 1.587 -2.478 1.00 11.03 O ATOM 55 CB GLN A 5 4.151 -1.459 -3.190 1.00 21.12 C ATOM 56 CG GLN A 5 3.727 -2.917 -3.105 1.00 73.52 C ATOM 57 CD GLN A 5 4.787 -3.864 -3.633 1.00 4.32 C ATOM 58 OE1 GLN A 5 5.204 -3.768 -4.787 1.00 73.23 O ATOM 59 NE2 GLN A 5 5.229 -4.787 -2.787 1.00 4.04 N ATOM 0 H GLN A 5 2.417 0.492 -3.876 1.00 60.12 H new ATOM 0 HA GLN A 5 2.960 -1.097 -1.438 1.00 51.33 H new ATOM 0 HB2 GLN A 5 4.063 -1.123 -4.223 1.00 21.12 H new ATOM 0 HB3 GLN A 5 5.203 -1.379 -2.917 1.00 21.12 H new ATOM 0 HG2 GLN A 5 3.506 -3.167 -2.067 1.00 73.52 H new ATOM 0 HG3 GLN A 5 2.806 -3.057 -3.670 1.00 73.52 H new ATOM 0 HE21 GLN A 5 4.855 -4.831 -1.839 1.00 4.04 H new ATOM 0 HE22 GLN A 5 5.942 -5.452 -3.085 1.00 4.04 H new ATOM 66 N VAL A 6 4.691 0.460 -0.545 1.00 51.13 N ATOM 67 CA VAL A 6 5.546 1.472 0.065 1.00 32.41 C ATOM 68 C VAL A 6 6.517 0.847 1.058 1.00 64.13 C ATOM 69 O VAL A 6 6.297 -0.251 1.573 1.00 1.45 O ATOM 70 CB VAL A 6 4.713 2.548 0.787 1.00 3.24 C ATOM 71 CG1 VAL A 6 4.207 3.587 -0.201 1.00 11.24 C ATOM 72 CG2 VAL A 6 3.556 1.909 1.541 1.00 71.44 C ATOM 0 H VAL A 6 4.502 -0.347 0.050 1.00 51.13 H new ATOM 0 HA VAL A 6 6.109 1.939 -0.743 1.00 32.41 H new ATOM 0 HB VAL A 6 5.354 3.053 1.510 1.00 3.24 H new ATOM 0 HG11 VAL A 6 3.621 4.338 0.329 1.00 11.24 H new ATOM 0 HG12 VAL A 6 5.055 4.067 -0.690 1.00 11.24 H new ATOM 0 HG13 VAL A 6 3.582 3.102 -0.951 1.00 11.24 H new ATOM 0 HG21 VAL A 6 2.978 2.684 2.045 1.00 71.44 H new ATOM 0 HG22 VAL A 6 2.914 1.376 0.839 1.00 71.44 H new ATOM 0 HG23 VAL A 6 3.946 1.208 2.280 1.00 71.44 H new ATOM 82 N PRO A 7 7.621 1.556 1.335 1.00 31.05 N ATOM 83 CA PRO A 7 8.650 1.090 2.269 1.00 73.23 C ATOM 84 C PRO A 7 8.164 1.095 3.715 1.00 43.41 C ATOM 85 O PRO A 7 7.406 1.967 4.137 1.00 1.11 O ATOM 86 CB PRO A 7 9.784 2.101 2.082 1.00 12.05 C ATOM 87 CG PRO A 7 9.113 3.336 1.589 1.00 60.32 C ATOM 88 CD PRO A 7 7.948 2.871 0.757 1.00 2.52 C ATOM 0 HA PRO A 7 8.944 0.059 2.071 1.00 73.23 H new ATOM 0 HB2 PRO A 7 10.310 2.283 3.019 1.00 12.05 H new ATOM 0 HB3 PRO A 7 10.523 1.739 1.367 1.00 12.05 H new ATOM 0 HG2 PRO A 7 8.776 3.955 2.420 1.00 60.32 H new ATOM 0 HG3 PRO A 7 9.798 3.942 0.997 1.00 60.32 H new ATOM 0 HD2 PRO A 7 7.106 3.560 0.823 1.00 2.52 H new ATOM 0 HD3 PRO A 7 8.213 2.792 -0.297 1.00 2.52 H new ATOM 93 N PRO A 8 8.612 0.098 4.494 1.00 74.04 N ATOM 94 CA PRO A 8 9.516 -0.946 4.001 1.00 32.54 C ATOM 95 C PRO A 8 8.830 -1.889 3.019 1.00 23.51 C ATOM 96 O PRO A 8 7.608 -1.866 2.872 1.00 60.14 O ATOM 97 CB PRO A 8 9.916 -1.697 5.274 1.00 3.23 C ATOM 98 CG PRO A 8 8.791 -1.461 6.222 1.00 44.51 C ATOM 99 CD PRO A 8 8.271 -0.085 5.914 1.00 21.14 C ATOM 0 HA PRO A 8 10.361 -0.530 3.452 1.00 32.54 H new ATOM 0 HB2 PRO A 8 10.053 -2.761 5.080 1.00 3.23 H new ATOM 0 HB3 PRO A 8 10.857 -1.322 5.676 1.00 3.23 H new ATOM 0 HG2 PRO A 8 8.010 -2.211 6.095 1.00 44.51 H new ATOM 0 HG3 PRO A 8 9.131 -1.527 7.255 1.00 44.51 H new ATOM 0 HD2 PRO A 8 7.196 -0.015 6.082 1.00 21.14 H new ATOM 0 HD3 PRO A 8 8.742 0.672 6.541 1.00 21.14 H new ATOM 104 N MET A 9 9.624 -2.720 2.351 1.00 2.30 N ATOM 105 CA MET A 9 9.092 -3.673 1.384 1.00 4.33 C ATOM 106 C MET A 9 7.812 -4.319 1.904 1.00 2.12 C ATOM 107 O MET A 9 6.880 -4.574 1.142 1.00 2.00 O ATOM 108 CB MET A 9 10.132 -4.752 1.075 1.00 31.31 C ATOM 109 CG MET A 9 9.777 -5.610 -0.130 1.00 2.04 C ATOM 110 SD MET A 9 10.892 -7.012 -0.335 1.00 53.11 S ATOM 111 CE MET A 9 10.010 -8.281 0.569 1.00 3.02 C ATOM 0 H MET A 9 10.637 -2.753 2.462 1.00 2.30 H new ATOM 0 HA MET A 9 8.858 -3.130 0.468 1.00 4.33 H new ATOM 0 HB2 MET A 9 11.097 -4.276 0.900 1.00 31.31 H new ATOM 0 HB3 MET A 9 10.247 -5.395 1.948 1.00 31.31 H new ATOM 0 HG2 MET A 9 8.756 -5.975 -0.023 1.00 2.04 H new ATOM 0 HG3 MET A 9 9.803 -4.995 -1.030 1.00 2.04 H new ATOM 0 HE1 MET A 9 10.575 -9.212 0.534 1.00 3.02 H new ATOM 0 HE2 MET A 9 9.887 -7.970 1.606 1.00 3.02 H new ATOM 0 HE3 MET A 9 9.030 -8.434 0.118 1.00 3.02 H new ATOM 119 N ALA A 10 7.773 -4.579 3.208 1.00 74.54 N ATOM 120 CA ALA A 10 6.607 -5.193 3.829 1.00 72.44 C ATOM 121 C ALA A 10 5.617 -4.135 4.303 1.00 34.52 C ATOM 122 O ALA A 10 5.434 -3.931 5.504 1.00 4.24 O ATOM 123 CB ALA A 10 7.032 -6.078 4.991 1.00 14.43 C ATOM 0 H ALA A 10 8.536 -4.374 3.853 1.00 74.54 H new ATOM 0 HA ALA A 10 6.110 -5.809 3.080 1.00 72.44 H new ATOM 0 HB1 ALA A 10 6.150 -6.530 5.445 1.00 14.43 H new ATOM 0 HB2 ALA A 10 7.695 -6.863 4.627 1.00 14.43 H new ATOM 0 HB3 ALA A 10 7.555 -5.476 5.734 1.00 14.43 H new ATOM 129 N THR A 11 4.978 -3.459 3.352 1.00 60.22 N ATOM 130 CA THR A 11 4.008 -2.419 3.672 1.00 23.24 C ATOM 131 C THR A 11 3.149 -2.077 2.460 1.00 13.23 C ATOM 132 O THR A 11 3.551 -1.283 1.609 1.00 42.13 O ATOM 133 CB THR A 11 4.701 -1.139 4.176 1.00 23.02 C ATOM 134 OG1 THR A 11 5.938 -1.472 4.816 1.00 2.04 O ATOM 135 CG2 THR A 11 3.806 -0.387 5.149 1.00 63.23 C ATOM 0 H THR A 11 5.115 -3.614 2.353 1.00 60.22 H new ATOM 0 HA THR A 11 3.372 -2.813 4.464 1.00 23.24 H new ATOM 0 HB THR A 11 4.898 -0.496 3.318 1.00 23.02 H new ATOM 0 HG1 THR A 11 6.620 -1.653 4.136 1.00 2.04 H new ATOM 0 HG21 THR A 11 4.316 0.513 5.492 1.00 63.23 H new ATOM 0 HG22 THR A 11 2.878 -0.110 4.650 1.00 63.23 H new ATOM 0 HG23 THR A 11 3.582 -1.025 6.004 1.00 63.23 H new ATOM 143 N GLU A 12 1.966 -2.677 2.389 1.00 71.43 N ATOM 144 CA GLU A 12 1.052 -2.434 1.279 1.00 2.34 C ATOM 145 C GLU A 12 -0.206 -1.713 1.758 1.00 41.50 C ATOM 146 O GLU A 12 -0.972 -2.248 2.560 1.00 3.13 O ATOM 147 CB GLU A 12 0.672 -3.752 0.604 1.00 50.13 C ATOM 148 CG GLU A 12 0.341 -4.866 1.584 1.00 52.13 C ATOM 149 CD GLU A 12 1.559 -5.684 1.968 1.00 13.21 C ATOM 150 OE1 GLU A 12 2.668 -5.356 1.498 1.00 45.33 O ATOM 151 OE2 GLU A 12 1.402 -6.652 2.741 1.00 34.42 O ATOM 0 H GLU A 12 1.618 -3.335 3.086 1.00 71.43 H new ATOM 0 HA GLU A 12 1.561 -1.798 0.555 1.00 2.34 H new ATOM 0 HB2 GLU A 12 -0.187 -3.583 -0.045 1.00 50.13 H new ATOM 0 HB3 GLU A 12 1.495 -4.074 -0.034 1.00 50.13 H new ATOM 0 HG2 GLU A 12 -0.101 -4.435 2.482 1.00 52.13 H new ATOM 0 HG3 GLU A 12 -0.409 -5.522 1.143 1.00 52.13 H new ATOM 156 N ILE A 13 -0.410 -0.498 1.260 1.00 2.32 N ATOM 157 CA ILE A 13 -1.573 0.295 1.637 1.00 61.41 C ATOM 158 C ILE A 13 -2.730 0.069 0.668 1.00 52.51 C ATOM 159 O ILE A 13 -2.626 0.373 -0.520 1.00 60.20 O ATOM 160 CB ILE A 13 -1.240 1.799 1.680 1.00 65.14 C ATOM 161 CG1 ILE A 13 -0.109 2.064 2.676 1.00 71.55 C ATOM 162 CG2 ILE A 13 -2.477 2.605 2.047 1.00 25.22 C ATOM 163 CD1 ILE A 13 -0.417 1.593 4.080 1.00 65.22 C ATOM 0 H ILE A 13 0.215 -0.042 0.595 1.00 2.32 H new ATOM 0 HA ILE A 13 -1.868 -0.032 2.634 1.00 61.41 H new ATOM 0 HB ILE A 13 -0.908 2.112 0.690 1.00 65.14 H new ATOM 0 HG12 ILE A 13 0.796 1.568 2.326 1.00 71.55 H new ATOM 0 HG13 ILE A 13 0.101 3.133 2.698 1.00 71.55 H new ATOM 0 HG21 ILE A 13 -2.226 3.665 2.073 1.00 25.22 H new ATOM 0 HG22 ILE A 13 -3.256 2.435 1.304 1.00 25.22 H new ATOM 0 HG23 ILE A 13 -2.837 2.293 3.027 1.00 25.22 H new ATOM 0 HD11 ILE A 13 0.429 1.813 4.731 1.00 65.22 H new ATOM 0 HD12 ILE A 13 -1.304 2.108 4.450 1.00 65.22 H new ATOM 0 HD13 ILE A 13 -0.598 0.518 4.072 1.00 65.22 H new ATOM 174 N CYS A 14 -3.831 -0.466 1.186 1.00 53.35 N ATOM 175 CA CYS A 14 -5.008 -0.732 0.368 1.00 34.21 C ATOM 176 C CYS A 14 -6.166 0.178 0.769 1.00 4.04 C ATOM 177 O CYS A 14 -6.201 0.701 1.883 1.00 5.20 O ATOM 178 CB CYS A 14 -5.426 -2.196 0.501 1.00 62.45 C ATOM 179 SG CYS A 14 -4.409 -3.351 -0.475 1.00 30.42 S ATOM 0 H CYS A 14 -3.932 -0.724 2.168 1.00 53.35 H new ATOM 0 HA CYS A 14 -4.751 -0.527 -0.671 1.00 34.21 H new ATOM 0 HB2 CYS A 14 -5.376 -2.483 1.551 1.00 62.45 H new ATOM 0 HB3 CYS A 14 -6.467 -2.295 0.193 1.00 62.45 H new ATOM 183 N PHE A 15 -7.111 0.361 -0.145 1.00 70.22 N ATOM 184 CA PHE A 15 -8.271 1.207 0.113 1.00 71.25 C ATOM 185 C PHE A 15 -9.567 0.413 -0.030 1.00 50.52 C ATOM 186 O PHE A 15 -9.545 -0.784 -0.313 1.00 23.21 O ATOM 187 CB PHE A 15 -8.283 2.399 -0.847 1.00 63.33 C ATOM 188 CG PHE A 15 -7.469 3.566 -0.364 1.00 61.51 C ATOM 189 CD1 PHE A 15 -6.116 3.421 -0.101 1.00 31.53 C ATOM 190 CD2 PHE A 15 -8.056 4.805 -0.173 1.00 35.04 C ATOM 191 CE1 PHE A 15 -5.364 4.492 0.342 1.00 14.35 C ATOM 192 CE2 PHE A 15 -7.309 5.880 0.271 1.00 23.30 C ATOM 193 CZ PHE A 15 -5.961 5.723 0.531 1.00 74.23 C ATOM 0 H PHE A 15 -7.097 -0.065 -1.072 1.00 70.22 H new ATOM 0 HA PHE A 15 -8.201 1.573 1.137 1.00 71.25 H new ATOM 0 HB2 PHE A 15 -7.903 2.078 -1.817 1.00 63.33 H new ATOM 0 HB3 PHE A 15 -9.313 2.723 -0.999 1.00 63.33 H new ATOM 0 HD1 PHE A 15 -5.644 2.460 -0.244 1.00 31.53 H new ATOM 0 HD2 PHE A 15 -9.110 4.933 -0.373 1.00 35.04 H new ATOM 0 HE1 PHE A 15 -4.310 4.367 0.540 1.00 14.35 H new ATOM 0 HE2 PHE A 15 -7.779 6.842 0.415 1.00 23.30 H new ATOM 0 HZ PHE A 15 -5.376 6.561 0.881 1.00 74.23 H new ATOM 202 N SER A 16 -10.693 1.090 0.170 1.00 73.32 N ATOM 203 CA SER A 16 -11.998 0.447 0.068 1.00 50.13 C ATOM 204 C SER A 16 -12.433 0.326 -1.389 1.00 22.10 C ATOM 205 O SER A 16 -13.237 -0.539 -1.739 1.00 14.10 O ATOM 206 CB SER A 16 -13.042 1.238 0.859 1.00 22.21 C ATOM 207 OG SER A 16 -13.305 2.490 0.248 1.00 22.43 O ATOM 0 H SER A 16 -10.728 2.082 0.403 1.00 73.32 H new ATOM 0 HA SER A 16 -11.915 -0.555 0.488 1.00 50.13 H new ATOM 0 HB2 SER A 16 -13.965 0.662 0.926 1.00 22.21 H new ATOM 0 HB3 SER A 16 -12.689 1.394 1.878 1.00 22.21 H new ATOM 0 HG SER A 16 -13.976 2.975 0.772 1.00 22.43 H new ATOM 212 N ASP A 17 -11.895 1.198 -2.235 1.00 11.12 N ATOM 213 CA ASP A 17 -12.225 1.191 -3.655 1.00 34.33 C ATOM 214 C ASP A 17 -11.215 0.363 -4.443 1.00 2.23 C ATOM 215 O ASP A 17 -10.910 0.672 -5.596 1.00 64.52 O ATOM 216 CB ASP A 17 -12.267 2.619 -4.199 1.00 33.54 C ATOM 217 CG ASP A 17 -10.907 3.286 -4.180 1.00 51.31 C ATOM 218 OD1 ASP A 17 -10.157 3.134 -5.167 1.00 51.34 O ATOM 219 OD2 ASP A 17 -10.591 3.962 -3.178 1.00 21.11 O ATOM 0 H ASP A 17 -11.228 1.919 -1.961 1.00 11.12 H new ATOM 0 HA ASP A 17 -13.210 0.738 -3.771 1.00 34.33 H new ATOM 0 HB2 ASP A 17 -12.647 2.604 -5.221 1.00 33.54 H new ATOM 0 HB3 ASP A 17 -12.966 3.210 -3.607 1.00 33.54 H new TER 223 ASP A 17