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 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+ 180:sc= -0.556 (180deg=-0.556) USER MOD Single : A 2 HIS : no HE2:sc= -2.58! C(o=-2.6!,f=-5.8!) 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 98:sc= -0.615 USER MOD Single : A 16 SER OG : rot 180:sc= -0.107 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.435 -1.365 -3.345 1.00 74.41 N ATOM 2 CA GLY A 1 -9.675 -2.377 -4.054 1.00 44.55 C ATOM 3 C GLY A 1 -8.277 -1.912 -4.408 1.00 11.30 C ATOM 4 O GLY A 1 -7.314 -2.671 -4.297 1.00 65.42 O ATOM 0 H2 GLY A 1 -11.383 -1.733 -3.126 1.00 74.41 H new ATOM 0 HA2 GLY A 1 -9.611 -3.275 -3.440 1.00 44.55 H new ATOM 0 HA3 GLY A 1 -10.205 -2.652 -4.966 1.00 44.55 H new ATOM 8 N HIS A 2 -8.164 -0.658 -4.838 1.00 3.21 N ATOM 9 CA HIS A 2 -6.873 -0.091 -5.210 1.00 40.05 C ATOM 10 C HIS A 2 -5.847 -0.299 -4.101 1.00 5.44 C ATOM 11 O HIS A 2 -6.183 -0.267 -2.916 1.00 53.11 O ATOM 12 CB HIS A 2 -7.015 1.399 -5.516 1.00 53.03 C ATOM 13 CG HIS A 2 -5.781 2.194 -5.217 1.00 62.05 C ATOM 14 ND1 HIS A 2 -5.651 2.992 -4.100 1.00 73.30 N ATOM 15 CD2 HIS A 2 -4.615 2.307 -5.895 1.00 61.01 C ATOM 16 CE1 HIS A 2 -4.461 3.563 -4.105 1.00 32.31 C ATOM 17 NE2 HIS A 2 -3.812 3.165 -5.184 1.00 71.32 N ATOM 0 H HIS A 2 -8.951 -0.016 -4.937 1.00 3.21 H new ATOM 0 HA HIS A 2 -6.523 -0.606 -6.105 1.00 40.05 H new ATOM 0 HB2 HIS A 2 -7.270 1.522 -6.569 1.00 53.03 H new ATOM 0 HB3 HIS A 2 -7.846 1.802 -4.937 1.00 53.03 H new ATOM 0 HD1 HIS A 2 -6.364 3.121 -3.382 1.00 73.30 H new ATOM 0 HD2 HIS A 2 -4.363 1.814 -6.822 1.00 61.01 H new ATOM 0 HE1 HIS A 2 -4.082 4.241 -3.354 1.00 32.31 H new ATOM 24 N CYS A 3 -4.594 -0.513 -4.491 1.00 20.43 N ATOM 25 CA CYS A 3 -3.520 -0.728 -3.529 1.00 55.11 C ATOM 26 C CYS A 3 -2.226 -0.071 -4.004 1.00 13.44 C ATOM 27 O CYS A 3 -2.057 0.202 -5.192 1.00 33.12 O ATOM 28 CB CYS A 3 -3.294 -2.225 -3.311 1.00 25.21 C ATOM 29 SG CYS A 3 -4.738 -3.105 -2.636 1.00 33.43 S ATOM 0 H CYS A 3 -4.298 -0.542 -5.467 1.00 20.43 H new ATOM 0 HA CYS A 3 -3.815 -0.271 -2.584 1.00 55.11 H new ATOM 0 HB2 CYS A 3 -3.015 -2.681 -4.261 1.00 25.21 H new ATOM 0 HB3 CYS A 3 -2.451 -2.359 -2.633 1.00 25.21 H new ATOM 33 N ILE A 4 -1.318 0.179 -3.067 1.00 10.53 N ATOM 34 CA ILE A 4 -0.041 0.803 -3.390 1.00 43.42 C ATOM 35 C ILE A 4 1.095 0.173 -2.590 1.00 62.20 C ATOM 36 O ILE A 4 0.875 -0.381 -1.513 1.00 43.13 O ATOM 37 CB ILE A 4 -0.069 2.318 -3.116 1.00 51.33 C ATOM 38 CG1 ILE A 4 -0.642 2.597 -1.725 1.00 62.02 C ATOM 39 CG2 ILE A 4 -0.882 3.034 -4.183 1.00 43.21 C ATOM 40 CD1 ILE A 4 -0.327 3.982 -1.209 1.00 15.53 C ATOM 0 H ILE A 4 -1.443 -0.041 -2.079 1.00 10.53 H new ATOM 0 HA ILE A 4 0.131 0.639 -4.454 1.00 43.42 H new ATOM 0 HB ILE A 4 0.952 2.697 -3.150 1.00 51.33 H new ATOM 0 HG12 ILE A 4 -1.724 2.466 -1.754 1.00 62.02 H new ATOM 0 HG13 ILE A 4 -0.250 1.859 -1.025 1.00 62.02 H new ATOM 0 HG21 ILE A 4 -0.892 4.104 -3.976 1.00 43.21 H new ATOM 0 HG22 ILE A 4 -0.434 2.858 -5.161 1.00 43.21 H new ATOM 0 HG23 ILE A 4 -1.903 2.654 -4.179 1.00 43.21 H new ATOM 0 HD11 ILE A 4 -0.764 4.109 -0.219 1.00 15.53 H new ATOM 0 HD12 ILE A 4 0.754 4.110 -1.148 1.00 15.53 H new ATOM 0 HD13 ILE A 4 -0.743 4.727 -1.888 1.00 15.53 H new ATOM 51 N GLN A 5 2.309 0.266 -3.123 1.00 32.13 N ATOM 52 CA GLN A 5 3.480 -0.294 -2.457 1.00 14.24 C ATOM 53 C GLN A 5 4.321 0.808 -1.819 1.00 52.33 C ATOM 54 O GLN A 5 4.597 1.833 -2.443 1.00 41.22 O ATOM 55 CB GLN A 5 4.328 -1.087 -3.453 1.00 72.03 C ATOM 56 CG GLN A 5 5.092 -0.213 -4.435 1.00 25.34 C ATOM 57 CD GLN A 5 5.877 -1.022 -5.447 1.00 62.24 C ATOM 58 OE1 GLN A 5 5.312 -1.571 -6.395 1.00 13.25 O ATOM 59 NE2 GLN A 5 7.189 -1.102 -5.254 1.00 23.54 N ATOM 0 H GLN A 5 2.508 0.723 -4.013 1.00 32.13 H new ATOM 0 HA GLN A 5 3.134 -0.965 -1.670 1.00 14.24 H new ATOM 0 HB2 GLN A 5 5.037 -1.705 -2.902 1.00 72.03 H new ATOM 0 HB3 GLN A 5 3.680 -1.764 -4.010 1.00 72.03 H new ATOM 0 HG2 GLN A 5 4.391 0.436 -4.960 1.00 25.34 H new ATOM 0 HG3 GLN A 5 5.775 0.434 -3.885 1.00 25.34 H new ATOM 0 HE21 GLN A 5 7.617 -0.632 -4.456 1.00 23.54 H new ATOM 0 HE22 GLN A 5 7.769 -1.633 -5.904 1.00 23.54 H new ATOM 66 N VAL A 6 4.727 0.588 -0.573 1.00 62.01 N ATOM 67 CA VAL A 6 5.537 1.561 0.149 1.00 43.13 C ATOM 68 C VAL A 6 6.451 0.873 1.159 1.00 12.35 C ATOM 69 O VAL A 6 6.198 -0.248 1.600 1.00 51.33 O ATOM 70 CB VAL A 6 4.658 2.588 0.886 1.00 11.34 C ATOM 71 CG1 VAL A 6 4.177 3.666 -0.074 1.00 42.23 C ATOM 72 CG2 VAL A 6 3.480 1.898 1.558 1.00 61.44 C ATOM 0 H VAL A 6 4.508 -0.255 -0.043 1.00 62.01 H new ATOM 0 HA VAL A 6 6.144 2.080 -0.593 1.00 43.13 H new ATOM 0 HB VAL A 6 5.260 3.065 1.660 1.00 11.34 H new ATOM 0 HG11 VAL A 6 3.557 4.383 0.465 1.00 42.23 H new ATOM 0 HG12 VAL A 6 5.037 4.180 -0.504 1.00 42.23 H new ATOM 0 HG13 VAL A 6 3.592 3.208 -0.872 1.00 42.23 H new ATOM 0 HG21 VAL A 6 2.870 2.640 2.074 1.00 61.44 H new ATOM 0 HG22 VAL A 6 2.876 1.392 0.804 1.00 61.44 H new ATOM 0 HG23 VAL A 6 3.849 1.167 2.278 1.00 61.44 H new ATOM 82 N PRO A 7 7.539 1.561 1.535 1.00 32.25 N ATOM 83 CA PRO A 7 8.513 1.037 2.498 1.00 22.51 C ATOM 84 C PRO A 7 7.948 0.965 3.913 1.00 12.24 C ATOM 85 O PRO A 7 7.175 1.823 4.343 1.00 32.42 O ATOM 86 CB PRO A 7 9.659 2.049 2.431 1.00 35.12 C ATOM 87 CG PRO A 7 9.021 3.315 1.969 1.00 25.12 C ATOM 88 CD PRO A 7 7.904 2.903 1.051 1.00 3.33 C ATOM 0 HA PRO A 7 8.813 0.017 2.259 1.00 22.51 H new ATOM 0 HB2 PRO A 7 10.132 2.177 3.405 1.00 35.12 H new ATOM 0 HB3 PRO A 7 10.436 1.722 1.740 1.00 35.12 H new ATOM 0 HG2 PRO A 7 8.641 3.891 2.813 1.00 25.12 H new ATOM 0 HG3 PRO A 7 9.740 3.948 1.449 1.00 25.12 H new ATOM 0 HD2 PRO A 7 7.062 3.593 1.108 1.00 3.33 H new ATOM 0 HD3 PRO A 7 8.227 2.880 0.010 1.00 3.33 H new ATOM 93 N PRO A 8 8.342 -0.078 4.656 1.00 31.13 N ATOM 94 CA PRO A 8 9.262 -1.104 4.156 1.00 21.00 C ATOM 95 C PRO A 8 8.623 -1.981 3.086 1.00 64.34 C ATOM 96 O PRO A 8 7.410 -1.949 2.885 1.00 34.01 O ATOM 97 CB PRO A 8 9.583 -1.931 5.403 1.00 30.22 C ATOM 98 CG PRO A 8 8.410 -1.737 6.301 1.00 53.14 C ATOM 99 CD PRO A 8 7.919 -0.338 6.044 1.00 52.23 C ATOM 0 HA PRO A 8 10.140 -0.668 3.680 1.00 21.00 H new ATOM 0 HB2 PRO A 8 9.721 -2.983 5.155 1.00 30.22 H new ATOM 0 HB3 PRO A 8 10.504 -1.591 5.877 1.00 30.22 H new ATOM 0 HG2 PRO A 8 7.631 -2.469 6.089 1.00 53.14 H new ATOM 0 HG3 PRO A 8 8.693 -1.866 7.346 1.00 53.14 H new ATOM 0 HD2 PRO A 8 6.837 -0.265 6.155 1.00 52.23 H new ATOM 0 HD3 PRO A 8 8.360 0.377 6.739 1.00 52.23 H new ATOM 104 N MET A 9 9.449 -2.768 2.402 1.00 74.34 N ATOM 105 CA MET A 9 8.963 -3.655 1.352 1.00 64.40 C ATOM 106 C MET A 9 7.661 -4.332 1.771 1.00 51.03 C ATOM 107 O MET A 9 6.767 -4.538 0.951 1.00 3.34 O ATOM 108 CB MET A 9 10.018 -4.713 1.022 1.00 63.34 C ATOM 109 CG MET A 9 11.271 -4.143 0.375 1.00 21.14 C ATOM 110 SD MET A 9 11.064 -3.836 -1.389 1.00 45.43 S ATOM 111 CE MET A 9 11.207 -2.051 -1.441 1.00 70.21 C ATOM 0 H MET A 9 10.456 -2.809 2.556 1.00 74.34 H new ATOM 0 HA MET A 9 8.769 -3.054 0.463 1.00 64.40 H new ATOM 0 HB2 MET A 9 10.297 -5.234 1.938 1.00 63.34 H new ATOM 0 HB3 MET A 9 9.580 -5.455 0.354 1.00 63.34 H new ATOM 0 HG2 MET A 9 11.540 -3.211 0.873 1.00 21.14 H new ATOM 0 HG3 MET A 9 12.099 -4.835 0.524 1.00 21.14 H new ATOM 0 HE1 MET A 9 11.100 -1.707 -2.470 1.00 70.21 H new ATOM 0 HE2 MET A 9 10.425 -1.605 -0.826 1.00 70.21 H new ATOM 0 HE3 MET A 9 12.183 -1.753 -1.058 1.00 70.21 H new ATOM 119 N ALA A 10 7.564 -4.676 3.050 1.00 12.41 N ATOM 120 CA ALA A 10 6.372 -5.327 3.578 1.00 14.33 C ATOM 121 C ALA A 10 5.358 -4.301 4.072 1.00 51.14 C ATOM 122 O ALA A 10 5.124 -4.173 5.274 1.00 53.53 O ATOM 123 CB ALA A 10 6.745 -6.285 4.699 1.00 13.22 C ATOM 0 H ALA A 10 8.297 -4.515 3.741 1.00 12.41 H new ATOM 0 HA ALA A 10 5.911 -5.894 2.769 1.00 14.33 H new ATOM 0 HB1 ALA A 10 5.844 -6.764 5.083 1.00 13.22 H new ATOM 0 HB2 ALA A 10 7.425 -7.046 4.316 1.00 13.22 H new ATOM 0 HB3 ALA A 10 7.233 -5.733 5.502 1.00 13.22 H new ATOM 129 N THR A 11 4.759 -3.569 3.138 1.00 63.32 N ATOM 130 CA THR A 11 3.773 -2.552 3.479 1.00 21.10 C ATOM 131 C THR A 11 2.946 -2.157 2.260 1.00 42.22 C ATOM 132 O THR A 11 3.391 -1.368 1.427 1.00 4.31 O ATOM 133 CB THR A 11 4.442 -1.293 4.061 1.00 55.14 C ATOM 134 OG1 THR A 11 5.640 -1.652 4.758 1.00 71.13 O ATOM 135 CG2 THR A 11 3.497 -0.566 5.006 1.00 52.32 C ATOM 0 H THR A 11 4.940 -3.662 2.139 1.00 63.32 H new ATOM 0 HA THR A 11 3.118 -2.988 4.233 1.00 21.10 H new ATOM 0 HB THR A 11 4.689 -0.625 3.236 1.00 55.14 H new ATOM 0 HG1 THR A 11 6.414 -1.507 4.175 1.00 71.13 H new ATOM 0 HG21 THR A 11 3.991 0.320 5.405 1.00 52.32 H new ATOM 0 HG22 THR A 11 2.599 -0.268 4.465 1.00 52.32 H new ATOM 0 HG23 THR A 11 3.222 -1.229 5.827 1.00 52.32 H new ATOM 143 N GLU A 12 1.742 -2.711 2.164 1.00 13.31 N ATOM 144 CA GLU A 12 0.854 -2.414 1.046 1.00 64.42 C ATOM 145 C GLU A 12 -0.448 -1.786 1.536 1.00 33.35 C ATOM 146 O GLU A 12 -1.230 -2.423 2.244 1.00 43.11 O ATOM 147 CB GLU A 12 0.550 -3.689 0.255 1.00 62.20 C ATOM 148 CG GLU A 12 0.259 -4.895 1.133 1.00 41.33 C ATOM 149 CD GLU A 12 -0.562 -5.951 0.420 1.00 61.43 C ATOM 150 OE1 GLU A 12 -1.729 -5.663 0.077 1.00 53.12 O ATOM 151 OE2 GLU A 12 -0.041 -7.064 0.204 1.00 24.21 O ATOM 0 H GLU A 12 1.359 -3.367 2.845 1.00 13.31 H new ATOM 0 HA GLU A 12 1.359 -1.701 0.395 1.00 64.42 H new ATOM 0 HB2 GLU A 12 -0.306 -3.508 -0.395 1.00 62.20 H new ATOM 0 HB3 GLU A 12 1.398 -3.917 -0.391 1.00 62.20 H new ATOM 0 HG2 GLU A 12 1.200 -5.334 1.464 1.00 41.33 H new ATOM 0 HG3 GLU A 12 -0.273 -4.569 2.027 1.00 41.33 H new ATOM 156 N ILE A 13 -0.674 -0.533 1.155 1.00 11.44 N ATOM 157 CA ILE A 13 -1.879 0.182 1.555 1.00 22.15 C ATOM 158 C ILE A 13 -2.983 0.022 0.517 1.00 70.34 C ATOM 159 O ILE A 13 -2.826 0.418 -0.639 1.00 23.24 O ATOM 160 CB ILE A 13 -1.601 1.683 1.765 1.00 44.30 C ATOM 161 CG1 ILE A 13 -0.507 1.877 2.818 1.00 51.53 C ATOM 162 CG2 ILE A 13 -2.874 2.404 2.178 1.00 32.43 C ATOM 163 CD1 ILE A 13 -0.840 1.262 4.158 1.00 60.04 C ATOM 0 H ILE A 13 -0.038 0.008 0.569 1.00 11.44 H new ATOM 0 HA ILE A 13 -2.205 -0.254 2.499 1.00 22.15 H new ATOM 0 HB ILE A 13 -1.254 2.110 0.824 1.00 44.30 H new ATOM 0 HG12 ILE A 13 0.422 1.442 2.449 1.00 51.53 H new ATOM 0 HG13 ILE A 13 -0.328 2.944 2.952 1.00 51.53 H new ATOM 0 HG21 ILE A 13 -2.662 3.463 2.323 1.00 32.43 H new ATOM 0 HG22 ILE A 13 -3.627 2.288 1.399 1.00 32.43 H new ATOM 0 HG23 ILE A 13 -3.247 1.978 3.109 1.00 32.43 H new ATOM 0 HD11 ILE A 13 -0.020 1.439 4.854 1.00 60.04 H new ATOM 0 HD12 ILE A 13 -1.751 1.714 4.549 1.00 60.04 H new ATOM 0 HD13 ILE A 13 -0.989 0.189 4.039 1.00 60.04 H new ATOM 174 N CYS A 14 -4.102 -0.561 0.934 1.00 4.21 N ATOM 175 CA CYS A 14 -5.234 -0.773 0.042 1.00 32.22 C ATOM 176 C CYS A 14 -6.404 0.129 0.423 1.00 22.24 C ATOM 177 O CYS A 14 -6.867 0.116 1.564 1.00 3.10 O ATOM 178 CB CYS A 14 -5.672 -2.238 0.080 1.00 75.41 C ATOM 179 SG CYS A 14 -4.482 -3.391 -0.680 1.00 33.14 S ATOM 0 H CYS A 14 -4.248 -0.895 1.886 1.00 4.21 H new ATOM 0 HA CYS A 14 -4.919 -0.521 -0.970 1.00 32.22 H new ATOM 0 HB2 CYS A 14 -5.833 -2.531 1.117 1.00 75.41 H new ATOM 0 HB3 CYS A 14 -6.630 -2.333 -0.431 1.00 75.41 H new ATOM 183 N PHE A 15 -6.878 0.913 -0.540 1.00 20.54 N ATOM 184 CA PHE A 15 -7.994 1.822 -0.305 1.00 73.11 C ATOM 185 C PHE A 15 -9.292 1.049 -0.095 1.00 70.23 C ATOM 186 O PHE A 15 -9.307 -0.182 -0.136 1.00 70.32 O ATOM 187 CB PHE A 15 -8.149 2.788 -1.482 1.00 45.23 C ATOM 188 CG PHE A 15 -7.400 4.078 -1.301 1.00 65.10 C ATOM 189 CD1 PHE A 15 -6.075 4.075 -0.896 1.00 54.41 C ATOM 190 CD2 PHE A 15 -8.022 5.293 -1.536 1.00 4.43 C ATOM 191 CE1 PHE A 15 -5.384 5.260 -0.728 1.00 13.51 C ATOM 192 CE2 PHE A 15 -7.335 6.482 -1.371 1.00 24.04 C ATOM 193 CZ PHE A 15 -6.014 6.465 -0.965 1.00 30.42 C ATOM 0 H PHE A 15 -6.507 0.937 -1.490 1.00 20.54 H new ATOM 0 HA PHE A 15 -7.780 2.391 0.600 1.00 73.11 H new ATOM 0 HB2 PHE A 15 -7.800 2.299 -2.392 1.00 45.23 H new ATOM 0 HB3 PHE A 15 -9.207 3.008 -1.624 1.00 45.23 H new ATOM 0 HD1 PHE A 15 -5.576 3.135 -0.709 1.00 54.41 H new ATOM 0 HD2 PHE A 15 -9.055 5.312 -1.852 1.00 4.43 H new ATOM 0 HE1 PHE A 15 -4.352 5.243 -0.411 1.00 13.51 H new ATOM 0 HE2 PHE A 15 -7.830 7.423 -1.559 1.00 24.04 H new ATOM 0 HZ PHE A 15 -5.476 7.392 -0.834 1.00 30.42 H new ATOM 202 N SER A 16 -10.379 1.778 0.134 1.00 73.25 N ATOM 203 CA SER A 16 -11.682 1.161 0.355 1.00 21.13 C ATOM 204 C SER A 16 -12.129 0.377 -0.877 1.00 51.44 C ATOM 205 O SER A 16 -12.648 -0.732 -0.764 1.00 25.12 O ATOM 206 CB SER A 16 -12.723 2.227 0.699 1.00 33.12 C ATOM 207 OG SER A 16 -13.204 2.867 -0.470 1.00 52.53 O ATOM 0 H SER A 16 -10.384 2.797 0.171 1.00 73.25 H new ATOM 0 HA SER A 16 -11.591 0.469 1.192 1.00 21.13 H new ATOM 0 HB2 SER A 16 -13.554 1.768 1.234 1.00 33.12 H new ATOM 0 HB3 SER A 16 -12.283 2.967 1.367 1.00 33.12 H new ATOM 0 HG SER A 16 -13.869 3.543 -0.223 1.00 52.53 H new ATOM 212 N ASP A 17 -11.921 0.963 -2.050 1.00 72.42 N ATOM 213 CA ASP A 17 -12.300 0.321 -3.304 1.00 31.14 C ATOM 214 C ASP A 17 -11.724 -1.088 -3.387 1.00 31.51 C ATOM 215 O ASP A 17 -12.463 -2.067 -3.507 1.00 13.11 O ATOM 216 CB ASP A 17 -11.821 1.153 -4.494 1.00 34.41 C ATOM 217 CG ASP A 17 -10.492 1.832 -4.228 1.00 61.44 C ATOM 218 OD1 ASP A 17 -9.649 1.232 -3.528 1.00 61.11 O ATOM 219 OD2 ASP A 17 -10.293 2.962 -4.721 1.00 4.35 O ATOM 0 H ASP A 17 -11.492 1.882 -2.160 1.00 72.42 H new ATOM 0 HA ASP A 17 -13.387 0.252 -3.335 1.00 31.14 H new ATOM 0 HB2 ASP A 17 -11.728 0.510 -5.369 1.00 34.41 H new ATOM 0 HB3 ASP A 17 -12.571 1.908 -4.731 1.00 34.41 H new TER 223 ASP A 17