USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=4 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 H1 : 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+ -157:sc= 0 (180deg=-0.0541) USER MOD Single : A 2 HIS : no HE2:sc= -2.05! C(o=-2.1!,f=-5.6!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 86:sc= -0.777 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.494 -1.267 -3.370 1.00 65.33 N ATOM 2 CA GLY A 1 -9.720 -2.367 -3.914 1.00 65.44 C ATOM 3 C GLY A 1 -8.312 -1.955 -4.295 1.00 21.32 C ATOM 4 O GLY A 1 -7.361 -2.714 -4.102 1.00 72.42 O ATOM 0 H2 GLY A 1 -11.266 -1.643 -2.782 1.00 65.33 H new ATOM 0 HA2 GLY A 1 -9.673 -3.172 -3.180 1.00 65.44 H new ATOM 0 HA3 GLY A 1 -10.228 -2.765 -4.792 1.00 65.44 H new ATOM 8 N HIS A 2 -8.178 -0.749 -4.838 1.00 53.45 N ATOM 9 CA HIS A 2 -6.875 -0.237 -5.248 1.00 44.05 C ATOM 10 C HIS A 2 -5.862 -0.358 -4.113 1.00 30.02 C ATOM 11 O HIS A 2 -6.209 -0.220 -2.941 1.00 15.20 O ATOM 12 CB HIS A 2 -6.993 1.222 -5.689 1.00 54.03 C ATOM 13 CG HIS A 2 -5.758 2.028 -5.430 1.00 44.54 C ATOM 14 ND1 HIS A 2 -5.633 2.895 -4.366 1.00 64.14 N ATOM 15 CD2 HIS A 2 -4.585 2.093 -6.106 1.00 4.23 C ATOM 16 CE1 HIS A 2 -4.438 3.459 -4.399 1.00 14.43 C ATOM 17 NE2 HIS A 2 -3.783 2.990 -5.443 1.00 74.41 N ATOM 0 H HIS A 2 -8.955 -0.109 -5.004 1.00 53.45 H new ATOM 0 HA HIS A 2 -6.525 -0.836 -6.089 1.00 44.05 H new ATOM 0 HB2 HIS A 2 -7.221 1.254 -6.755 1.00 54.03 H new ATOM 0 HB3 HIS A 2 -7.833 1.683 -5.170 1.00 54.03 H new ATOM 0 HD1 HIS A 2 -6.350 3.073 -3.663 1.00 64.14 H new ATOM 0 HD2 HIS A 2 -4.329 1.542 -6.999 1.00 4.23 H new ATOM 0 HE1 HIS A 2 -4.062 4.182 -3.690 1.00 14.43 H new ATOM 24 N CYS A 3 -4.609 -0.618 -4.470 1.00 72.24 N ATOM 25 CA CYS A 3 -3.545 -0.758 -3.484 1.00 64.11 C ATOM 26 C CYS A 3 -2.271 -0.066 -3.955 1.00 55.44 C ATOM 27 O CYS A 3 -2.131 0.266 -5.133 1.00 50.44 O ATOM 28 CB CYS A 3 -3.264 -2.239 -3.214 1.00 52.11 C ATOM 29 SG CYS A 3 -4.706 -3.169 -2.600 1.00 55.43 S ATOM 0 H CYS A 3 -4.305 -0.736 -5.437 1.00 72.24 H new ATOM 0 HA CYS A 3 -3.875 -0.282 -2.561 1.00 64.11 H new ATOM 0 HB2 CYS A 3 -2.910 -2.704 -4.134 1.00 52.11 H new ATOM 0 HB3 CYS A 3 -2.457 -2.318 -2.486 1.00 52.11 H new ATOM 33 N ILE A 4 -1.344 0.151 -3.028 1.00 1.34 N ATOM 34 CA ILE A 4 -0.080 0.803 -3.349 1.00 21.43 C ATOM 35 C ILE A 4 1.067 0.208 -2.538 1.00 74.12 C ATOM 36 O ILE A 4 0.876 -0.231 -1.405 1.00 23.23 O ATOM 37 CB ILE A 4 -0.147 2.319 -3.085 1.00 1.34 C ATOM 38 CG1 ILE A 4 -0.744 2.592 -1.703 1.00 73.10 C ATOM 39 CG2 ILE A 4 -0.963 3.010 -4.167 1.00 62.31 C ATOM 40 CD1 ILE A 4 -0.278 3.894 -1.089 1.00 50.10 C ATOM 0 H ILE A 4 -1.444 -0.115 -2.048 1.00 1.34 H new ATOM 0 HA ILE A 4 0.102 0.634 -4.410 1.00 21.43 H new ATOM 0 HB ILE A 4 0.865 2.722 -3.109 1.00 1.34 H new ATOM 0 HG12 ILE A 4 -1.831 2.606 -1.782 1.00 73.10 H new ATOM 0 HG13 ILE A 4 -0.483 1.771 -1.035 1.00 73.10 H new ATOM 0 HG21 ILE A 4 -1.001 4.081 -3.966 1.00 62.31 H new ATOM 0 HG22 ILE A 4 -0.498 2.839 -5.138 1.00 62.31 H new ATOM 0 HG23 ILE A 4 -1.975 2.606 -4.173 1.00 62.31 H new ATOM 0 HD11 ILE A 4 -0.741 4.021 -0.111 1.00 50.10 H new ATOM 0 HD12 ILE A 4 0.806 3.876 -0.977 1.00 50.10 H new ATOM 0 HD13 ILE A 4 -0.563 4.724 -1.736 1.00 50.10 H new ATOM 51 N GLN A 5 2.257 0.198 -3.129 1.00 12.24 N ATOM 52 CA GLN A 5 3.436 -0.343 -2.463 1.00 21.32 C ATOM 53 C GLN A 5 4.267 0.771 -1.836 1.00 35.23 C ATOM 54 O GLN A 5 4.526 1.797 -2.467 1.00 61.05 O ATOM 55 CB GLN A 5 4.290 -1.137 -3.453 1.00 30.30 C ATOM 56 CG GLN A 5 3.946 -2.616 -3.503 1.00 2.34 C ATOM 57 CD GLN A 5 4.755 -3.369 -4.542 1.00 34.55 C ATOM 58 OE1 GLN A 5 4.932 -2.898 -5.666 1.00 53.13 O ATOM 59 NE2 GLN A 5 5.248 -4.544 -4.173 1.00 51.14 N ATOM 0 H GLN A 5 2.430 0.558 -4.067 1.00 12.24 H new ATOM 0 HA GLN A 5 3.098 -1.010 -1.670 1.00 21.32 H new ATOM 0 HB2 GLN A 5 4.168 -0.710 -4.449 1.00 30.30 H new ATOM 0 HB3 GLN A 5 5.341 -1.026 -3.185 1.00 30.30 H new ATOM 0 HG2 GLN A 5 4.119 -3.059 -2.522 1.00 2.34 H new ATOM 0 HG3 GLN A 5 2.884 -2.731 -3.721 1.00 2.34 H new ATOM 0 HE21 GLN A 5 5.077 -4.896 -3.231 1.00 51.14 H new ATOM 0 HE22 GLN A 5 5.799 -5.096 -4.831 1.00 51.14 H new ATOM 66 N VAL A 6 4.681 0.566 -0.590 1.00 51.43 N ATOM 67 CA VAL A 6 5.483 1.554 0.122 1.00 21.12 C ATOM 68 C VAL A 6 6.410 0.885 1.131 1.00 74.23 C ATOM 69 O VAL A 6 6.173 -0.238 1.580 1.00 13.51 O ATOM 70 CB VAL A 6 4.593 2.575 0.856 1.00 50.54 C ATOM 71 CG1 VAL A 6 4.101 3.644 -0.108 1.00 63.30 C ATOM 72 CG2 VAL A 6 3.426 1.875 1.532 1.00 13.02 C ATOM 0 H VAL A 6 4.474 -0.276 -0.052 1.00 51.43 H new ATOM 0 HA VAL A 6 6.081 2.076 -0.625 1.00 21.12 H new ATOM 0 HB VAL A 6 5.189 3.063 1.627 1.00 50.54 H new ATOM 0 HG11 VAL A 6 3.474 4.356 0.428 1.00 63.30 H new ATOM 0 HG12 VAL A 6 4.955 4.166 -0.540 1.00 63.30 H new ATOM 0 HG13 VAL A 6 3.521 3.177 -0.904 1.00 63.30 H new ATOM 0 HG21 VAL A 6 2.808 2.611 2.046 1.00 13.02 H new ATOM 0 HG22 VAL A 6 2.827 1.359 0.782 1.00 13.02 H new ATOM 0 HG23 VAL A 6 3.804 1.152 2.254 1.00 13.02 H new ATOM 82 N PRO A 7 7.490 1.589 1.500 1.00 74.14 N ATOM 83 CA PRO A 7 8.475 1.084 2.460 1.00 21.30 C ATOM 84 C PRO A 7 7.918 1.013 3.878 1.00 32.02 C ATOM 85 O PRO A 7 7.133 1.860 4.305 1.00 35.20 O ATOM 86 CB PRO A 7 9.607 2.110 2.381 1.00 0.41 C ATOM 87 CG PRO A 7 8.950 3.364 1.916 1.00 33.20 C ATOM 88 CD PRO A 7 7.834 2.932 1.005 1.00 52.00 C ATOM 0 HA PRO A 7 8.788 0.066 2.226 1.00 21.30 H new ATOM 0 HB2 PRO A 7 10.084 2.249 3.351 1.00 0.41 H new ATOM 0 HB3 PRO A 7 10.384 1.789 1.687 1.00 0.41 H new ATOM 0 HG2 PRO A 7 8.566 3.939 2.758 1.00 33.20 H new ATOM 0 HG3 PRO A 7 9.658 4.004 1.390 1.00 33.20 H new ATOM 0 HD2 PRO A 7 6.983 3.611 1.062 1.00 52.00 H new ATOM 0 HD3 PRO A 7 8.153 2.907 -0.037 1.00 52.00 H new ATOM 93 N PRO A 8 8.331 -0.020 4.626 1.00 10.33 N ATOM 94 CA PRO A 8 9.264 -1.036 4.129 1.00 53.34 C ATOM 95 C PRO A 8 8.634 -1.930 3.066 1.00 5.31 C ATOM 96 O PRO A 8 7.419 -1.916 2.869 1.00 40.03 O ATOM 97 CB PRO A 8 9.604 -1.848 5.380 1.00 23.32 C ATOM 98 CG PRO A 8 8.431 -1.666 6.280 1.00 75.40 C ATOM 99 CD PRO A 8 7.918 -0.278 6.017 1.00 74.21 C ATOM 0 HA PRO A 8 10.133 -0.590 3.646 1.00 53.34 H new ATOM 0 HB2 PRO A 8 9.759 -2.900 5.139 1.00 23.32 H new ATOM 0 HB3 PRO A 8 10.521 -1.490 5.848 1.00 23.32 H new ATOM 0 HG2 PRO A 8 7.663 -2.411 6.075 1.00 75.40 H new ATOM 0 HG3 PRO A 8 8.719 -1.784 7.325 1.00 75.40 H new ATOM 0 HD2 PRO A 8 6.836 -0.221 6.132 1.00 74.21 H new ATOM 0 HD3 PRO A 8 8.350 0.448 6.706 1.00 74.21 H new ATOM 104 N MET A 9 9.469 -2.708 2.385 1.00 51.20 N ATOM 105 CA MET A 9 8.993 -3.610 1.343 1.00 63.32 C ATOM 106 C MET A 9 7.698 -4.297 1.768 1.00 0.11 C ATOM 107 O MET A 9 6.800 -4.507 0.954 1.00 71.12 O ATOM 108 CB MET A 9 10.059 -4.659 1.020 1.00 24.33 C ATOM 109 CG MET A 9 9.874 -5.316 -0.338 1.00 45.23 C ATOM 110 SD MET A 9 11.174 -6.506 -0.716 1.00 22.23 S ATOM 111 CE MET A 9 10.226 -7.800 -1.515 1.00 61.22 C ATOM 0 H MET A 9 10.477 -2.732 2.536 1.00 51.20 H new ATOM 0 HA MET A 9 8.793 -3.019 0.449 1.00 63.32 H new ATOM 0 HB2 MET A 9 11.042 -4.189 1.056 1.00 24.33 H new ATOM 0 HB3 MET A 9 10.045 -5.429 1.792 1.00 24.33 H new ATOM 0 HG2 MET A 9 8.907 -5.819 -0.365 1.00 45.23 H new ATOM 0 HG3 MET A 9 9.855 -4.547 -1.110 1.00 45.23 H new ATOM 0 HE1 MET A 9 10.893 -8.611 -1.809 1.00 61.22 H new ATOM 0 HE2 MET A 9 9.474 -8.180 -0.823 1.00 61.22 H new ATOM 0 HE3 MET A 9 9.734 -7.397 -2.400 1.00 61.22 H new ATOM 119 N ALA A 10 7.611 -4.644 3.048 1.00 41.33 N ATOM 120 CA ALA A 10 6.427 -5.305 3.581 1.00 11.33 C ATOM 121 C ALA A 10 5.408 -4.287 4.081 1.00 32.44 C ATOM 122 O ALA A 10 5.177 -4.161 5.285 1.00 71.23 O ATOM 123 CB ALA A 10 6.814 -6.259 4.701 1.00 20.45 C ATOM 0 H ALA A 10 8.347 -4.478 3.735 1.00 41.33 H new ATOM 0 HA ALA A 10 5.967 -5.876 2.775 1.00 11.33 H new ATOM 0 HB1 ALA A 10 5.920 -6.746 5.090 1.00 20.45 H new ATOM 0 HB2 ALA A 10 7.499 -7.014 4.315 1.00 20.45 H new ATOM 0 HB3 ALA A 10 7.301 -5.702 5.501 1.00 20.45 H new ATOM 129 N THR A 11 4.798 -3.559 3.149 1.00 64.04 N ATOM 130 CA THR A 11 3.805 -2.550 3.494 1.00 3.12 C ATOM 131 C THR A 11 2.970 -2.162 2.280 1.00 61.43 C ATOM 132 O THR A 11 3.398 -1.357 1.453 1.00 14.24 O ATOM 133 CB THR A 11 4.467 -1.287 4.073 1.00 1.21 C ATOM 134 OG1 THR A 11 5.676 -1.635 4.758 1.00 62.03 O ATOM 135 CG2 THR A 11 3.525 -0.573 5.032 1.00 64.11 C ATOM 0 H THR A 11 4.975 -3.651 2.149 1.00 64.04 H new ATOM 0 HA THR A 11 3.156 -2.991 4.251 1.00 3.12 H new ATOM 0 HB THR A 11 4.699 -0.616 3.246 1.00 1.21 H new ATOM 0 HG1 THR A 11 6.417 -1.669 4.117 1.00 62.03 H new ATOM 0 HG21 THR A 11 4.015 0.316 5.428 1.00 64.11 H new ATOM 0 HG22 THR A 11 2.618 -0.282 4.502 1.00 64.11 H new ATOM 0 HG23 THR A 11 3.267 -1.241 5.853 1.00 64.11 H new ATOM 143 N GLU A 12 1.778 -2.739 2.178 1.00 24.24 N ATOM 144 CA GLU A 12 0.883 -2.453 1.062 1.00 14.45 C ATOM 145 C GLU A 12 -0.444 -1.890 1.561 1.00 63.31 C ATOM 146 O GLU A 12 -1.215 -2.584 2.224 1.00 72.22 O ATOM 147 CB GLU A 12 0.635 -3.719 0.239 1.00 3.10 C ATOM 148 CG GLU A 12 0.399 -4.959 1.085 1.00 13.11 C ATOM 149 CD GLU A 12 -0.246 -6.085 0.301 1.00 42.02 C ATOM 150 OE1 GLU A 12 0.424 -6.643 -0.593 1.00 4.53 O ATOM 151 OE2 GLU A 12 -1.419 -6.409 0.581 1.00 3.51 O ATOM 0 H GLU A 12 1.409 -3.407 2.854 1.00 24.24 H new ATOM 0 HA GLU A 12 1.361 -1.706 0.429 1.00 14.45 H new ATOM 0 HB2 GLU A 12 -0.229 -3.559 -0.406 1.00 3.10 H new ATOM 0 HB3 GLU A 12 1.491 -3.892 -0.413 1.00 3.10 H new ATOM 0 HG2 GLU A 12 1.350 -5.303 1.492 1.00 13.11 H new ATOM 0 HG3 GLU A 12 -0.236 -4.701 1.932 1.00 13.11 H new ATOM 156 N ILE A 13 -0.704 -0.628 1.237 1.00 11.10 N ATOM 157 CA ILE A 13 -1.938 0.029 1.651 1.00 63.02 C ATOM 158 C ILE A 13 -3.020 -0.114 0.586 1.00 22.11 C ATOM 159 O ILE A 13 -2.829 0.276 -0.566 1.00 23.12 O ATOM 160 CB ILE A 13 -1.712 1.524 1.939 1.00 54.34 C ATOM 161 CG1 ILE A 13 -0.634 1.703 3.011 1.00 60.10 C ATOM 162 CG2 ILE A 13 -3.012 2.184 2.372 1.00 51.54 C ATOM 163 CD1 ILE A 13 -0.971 1.032 4.323 1.00 65.34 C ATOM 0 H ILE A 13 -0.076 -0.040 0.689 1.00 11.10 H new ATOM 0 HA ILE A 13 -2.265 -0.463 2.567 1.00 63.02 H new ATOM 0 HB ILE A 13 -1.371 2.007 1.023 1.00 54.34 H new ATOM 0 HG12 ILE A 13 0.308 1.301 2.638 1.00 60.10 H new ATOM 0 HG13 ILE A 13 -0.480 2.768 3.186 1.00 60.10 H new ATOM 0 HG21 ILE A 13 -2.835 3.241 2.572 1.00 51.54 H new ATOM 0 HG22 ILE A 13 -3.753 2.084 1.579 1.00 51.54 H new ATOM 0 HG23 ILE A 13 -3.382 1.701 3.276 1.00 51.54 H new ATOM 0 HD11 ILE A 13 -0.163 1.200 5.036 1.00 65.34 H new ATOM 0 HD12 ILE A 13 -1.897 1.450 4.718 1.00 65.34 H new ATOM 0 HD13 ILE A 13 -1.096 -0.039 4.162 1.00 65.34 H new ATOM 174 N CYS A 14 -4.160 -0.675 0.981 1.00 34.11 N ATOM 175 CA CYS A 14 -5.275 -0.869 0.062 1.00 51.34 C ATOM 176 C CYS A 14 -6.440 0.047 0.421 1.00 34.44 C ATOM 177 O CYS A 14 -6.978 -0.018 1.528 1.00 50.22 O ATOM 178 CB CYS A 14 -5.733 -2.328 0.084 1.00 50.44 C ATOM 179 SG CYS A 14 -4.538 -3.494 -0.647 1.00 14.31 S ATOM 0 H CYS A 14 -4.335 -1.003 1.931 1.00 34.11 H new ATOM 0 HA CYS A 14 -4.934 -0.618 -0.942 1.00 51.34 H new ATOM 0 HB2 CYS A 14 -5.926 -2.621 1.116 1.00 50.44 H new ATOM 0 HB3 CYS A 14 -6.678 -2.409 -0.453 1.00 50.44 H new ATOM 183 N PHE A 15 -6.827 0.900 -0.522 1.00 32.50 N ATOM 184 CA PHE A 15 -7.930 1.831 -0.304 1.00 62.44 C ATOM 185 C PHE A 15 -9.239 1.079 -0.079 1.00 10.34 C ATOM 186 O PHE A 15 -9.267 -0.152 -0.065 1.00 20.33 O ATOM 187 CB PHE A 15 -8.072 2.774 -1.501 1.00 23.31 C ATOM 188 CG PHE A 15 -7.140 3.951 -1.450 1.00 4.20 C ATOM 189 CD1 PHE A 15 -5.776 3.765 -1.283 1.00 22.14 C ATOM 190 CD2 PHE A 15 -7.626 5.243 -1.568 1.00 60.31 C ATOM 191 CE1 PHE A 15 -4.916 4.845 -1.234 1.00 72.23 C ATOM 192 CE2 PHE A 15 -6.770 6.328 -1.522 1.00 43.00 C ATOM 193 CZ PHE A 15 -5.414 6.128 -1.356 1.00 24.32 C ATOM 0 H PHE A 15 -6.394 0.966 -1.443 1.00 32.50 H new ATOM 0 HA PHE A 15 -7.708 2.416 0.588 1.00 62.44 H new ATOM 0 HB2 PHE A 15 -7.888 2.214 -2.418 1.00 23.31 H new ATOM 0 HB3 PHE A 15 -9.099 3.136 -1.549 1.00 23.31 H new ATOM 0 HD1 PHE A 15 -5.381 2.764 -1.190 1.00 22.14 H new ATOM 0 HD2 PHE A 15 -8.686 5.405 -1.697 1.00 60.31 H new ATOM 0 HE1 PHE A 15 -3.856 4.687 -1.101 1.00 72.23 H new ATOM 0 HE2 PHE A 15 -7.161 7.330 -1.616 1.00 43.00 H new ATOM 0 HZ PHE A 15 -4.743 6.974 -1.322 1.00 24.32 H new ATOM 202 N SER A 16 -10.321 1.829 0.103 1.00 72.35 N ATOM 203 CA SER A 16 -11.633 1.236 0.333 1.00 20.23 C ATOM 204 C SER A 16 -12.050 0.362 -0.846 1.00 4.43 C ATOM 205 O SER A 16 -12.358 -0.819 -0.679 1.00 71.03 O ATOM 206 CB SER A 16 -12.677 2.329 0.566 1.00 72.24 C ATOM 207 OG SER A 16 -12.516 2.927 1.839 1.00 10.44 O ATOM 0 H SER A 16 -10.315 2.849 0.096 1.00 72.35 H new ATOM 0 HA SER A 16 -11.569 0.609 1.222 1.00 20.23 H new ATOM 0 HB2 SER A 16 -12.590 3.090 -0.210 1.00 72.24 H new ATOM 0 HB3 SER A 16 -13.677 1.904 0.485 1.00 72.24 H new ATOM 0 HG SER A 16 -13.195 3.623 1.962 1.00 10.44 H new ATOM 212 N ASP A 17 -12.055 0.949 -2.037 1.00 62.34 N ATOM 213 CA ASP A 17 -12.432 0.225 -3.245 1.00 3.01 C ATOM 214 C ASP A 17 -11.196 -0.257 -3.998 1.00 4.24 C ATOM 215 O ASP A 17 -11.191 -0.319 -5.227 1.00 60.12 O ATOM 216 CB ASP A 17 -13.283 1.113 -4.154 1.00 15.51 C ATOM 217 CG ASP A 17 -12.470 2.204 -4.824 1.00 11.41 C ATOM 218 OD1 ASP A 17 -11.708 2.895 -4.116 1.00 72.40 O ATOM 219 OD2 ASP A 17 -12.595 2.366 -6.056 1.00 24.32 O ATOM 0 H ASP A 17 -11.802 1.925 -2.192 1.00 62.34 H new ATOM 0 HA ASP A 17 -13.018 -0.645 -2.948 1.00 3.01 H new ATOM 0 HB2 ASP A 17 -13.758 0.497 -4.918 1.00 15.51 H new ATOM 0 HB3 ASP A 17 -14.082 1.567 -3.568 1.00 15.51 H new TER 223 ASP A 17