USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 hydrogens (2 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 Single : A 1 GLY N :NH3+ 150:sc= 0.0562 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc=-0.00929 X(o=-0.0093,f=-0.0026) USER MOD Single : A 9 SER OG : rot 160:sc= -1.28 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.087 4.994 -4.279 1.00 0.00 N ATOM 2 CA GLY A 1 -4.690 5.253 -3.952 1.00 0.00 C ATOM 3 C GLY A 1 -4.098 4.084 -3.223 1.00 0.00 C ATOM 4 O GLY A 1 -4.801 3.406 -2.478 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.611 5.892 -4.299 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.146 4.538 -5.212 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.501 4.367 -3.560 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.126 5.444 -4.865 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.614 6.150 -3.337 1.00 0.00 H new ATOM 10 N CYS A 2 -2.818 3.852 -3.420 1.00 0.00 N ATOM 11 CA CYS A 2 -2.118 2.746 -2.838 1.00 0.00 C ATOM 12 C CYS A 2 -2.027 2.807 -1.337 1.00 0.00 C ATOM 13 O CYS A 2 -2.207 1.797 -0.667 1.00 0.00 O ATOM 14 CB CYS A 2 -0.740 2.668 -3.403 1.00 0.00 C ATOM 15 SG CYS A 2 -0.608 1.813 -4.991 1.00 0.00 S ATOM 0 H CYS A 2 -2.229 4.446 -4.004 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.698 1.857 -3.086 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.355 3.681 -3.520 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.097 2.164 -2.682 1.00 0.00 H new ATOM 20 N CYS A 3 -1.794 3.982 -0.808 1.00 0.00 N ATOM 21 CA CYS A 3 -1.615 4.154 0.619 1.00 0.00 C ATOM 22 C CYS A 3 -2.927 3.938 1.363 1.00 0.00 C ATOM 23 O CYS A 3 -2.956 3.754 2.575 1.00 0.00 O ATOM 24 CB CYS A 3 -1.062 5.534 0.894 1.00 0.00 C ATOM 25 SG CYS A 3 0.490 5.892 0.002 1.00 0.00 S ATOM 0 H CYS A 3 -1.723 4.845 -1.348 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.907 3.408 0.979 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.810 6.277 0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.888 5.640 1.965 1.00 0.00 H new ATOM 30 N SER A 4 -3.993 3.941 0.617 1.00 0.00 N ATOM 31 CA SER A 4 -5.316 3.719 1.146 1.00 0.00 C ATOM 32 C SER A 4 -5.850 2.355 0.695 1.00 0.00 C ATOM 33 O SER A 4 -7.008 2.032 0.917 1.00 0.00 O ATOM 34 CB SER A 4 -6.245 4.823 0.656 1.00 0.00 C ATOM 35 OG SER A 4 -5.709 6.108 0.963 1.00 0.00 O ATOM 0 H SER A 4 -3.972 4.099 -0.390 1.00 0.00 H new ATOM 0 HA SER A 4 -5.271 3.732 2.235 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.390 4.732 -0.421 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.225 4.712 1.120 1.00 0.00 H new ATOM 0 HG SER A 4 -6.319 6.803 0.639 1.00 0.00 H new ATOM 41 N HIS A 5 -5.011 1.551 0.080 1.00 0.00 N ATOM 42 CA HIS A 5 -5.453 0.271 -0.420 1.00 0.00 C ATOM 43 C HIS A 5 -4.546 -0.823 0.108 1.00 0.00 C ATOM 44 O HIS A 5 -3.405 -0.923 -0.324 1.00 0.00 O ATOM 45 CB HIS A 5 -5.496 0.276 -1.963 1.00 0.00 C ATOM 46 CG HIS A 5 -6.021 -0.991 -2.586 1.00 0.00 C ATOM 47 ND1 HIS A 5 -5.463 -1.592 -3.693 1.00 0.00 N ATOM 48 CD2 HIS A 5 -7.091 -1.754 -2.248 1.00 0.00 C ATOM 49 CE1 HIS A 5 -6.188 -2.678 -3.987 1.00 0.00 C ATOM 50 NE2 HIS A 5 -7.191 -2.823 -3.133 1.00 0.00 N ATOM 0 H HIS A 5 -4.026 1.760 -0.084 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.466 0.076 -0.068 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.116 1.110 -2.292 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -4.490 0.459 -2.340 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.760 -1.562 -1.422 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -5.983 -3.347 -4.810 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.891 -3.565 -3.126 1.00 0.00 H new ATOM 58 N PRO A 6 -5.071 -1.661 1.039 1.00 0.00 N ATOM 59 CA PRO A 6 -4.323 -2.740 1.737 1.00 0.00 C ATOM 60 C PRO A 6 -3.342 -3.536 0.861 1.00 0.00 C ATOM 61 O PRO A 6 -2.243 -3.869 1.296 1.00 0.00 O ATOM 62 CB PRO A 6 -5.437 -3.644 2.243 1.00 0.00 C ATOM 63 CG PRO A 6 -6.545 -2.702 2.558 1.00 0.00 C ATOM 64 CD PRO A 6 -6.475 -1.608 1.519 1.00 0.00 C ATOM 0 HA PRO A 6 -3.674 -2.320 2.505 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.734 -4.373 1.489 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.127 -4.206 3.124 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.509 -3.210 2.525 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.435 -2.293 3.562 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.182 -1.782 0.707 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.714 -0.635 1.947 1.00 0.00 H new ATOM 72 N VAL A 7 -3.727 -3.815 -0.369 1.00 0.00 N ATOM 73 CA VAL A 7 -2.885 -4.596 -1.269 1.00 0.00 C ATOM 74 C VAL A 7 -1.619 -3.812 -1.669 1.00 0.00 C ATOM 75 O VAL A 7 -0.519 -4.368 -1.734 1.00 0.00 O ATOM 76 CB VAL A 7 -3.659 -5.024 -2.548 1.00 0.00 C ATOM 77 CG1 VAL A 7 -2.799 -5.913 -3.438 1.00 0.00 C ATOM 78 CG2 VAL A 7 -4.951 -5.734 -2.181 1.00 0.00 C ATOM 0 H VAL A 7 -4.615 -3.516 -0.772 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.589 -5.493 -0.726 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.905 -4.121 -3.107 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.366 -6.197 -4.325 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.903 -5.369 -3.738 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.512 -6.809 -2.888 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.477 -6.025 -3.090 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.723 -6.623 -1.593 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.581 -5.064 -1.596 1.00 0.00 H new ATOM 88 N CYS A 8 -1.764 -2.526 -1.867 1.00 0.00 N ATOM 89 CA CYS A 8 -0.667 -1.722 -2.347 1.00 0.00 C ATOM 90 C CYS A 8 0.044 -1.029 -1.176 1.00 0.00 C ATOM 91 O CYS A 8 1.232 -0.682 -1.271 1.00 0.00 O ATOM 92 CB CYS A 8 -1.161 -0.715 -3.379 1.00 0.00 C ATOM 93 SG CYS A 8 0.143 0.005 -4.448 1.00 0.00 S ATOM 0 H CYS A 8 -2.630 -2.013 -1.704 1.00 0.00 H new ATOM 0 HA CYS A 8 0.060 -2.370 -2.836 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.902 -1.202 -4.013 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.671 0.095 -2.858 1.00 0.00 H new ATOM 98 N SER A 9 -0.656 -0.854 -0.062 1.00 0.00 N ATOM 99 CA SER A 9 -0.057 -0.287 1.115 1.00 0.00 C ATOM 100 C SER A 9 0.926 -1.287 1.733 1.00 0.00 C ATOM 101 O SER A 9 1.894 -0.911 2.380 1.00 0.00 O ATOM 102 CB SER A 9 -1.131 0.139 2.115 1.00 0.00 C ATOM 103 OG SER A 9 -1.978 -0.943 2.427 1.00 0.00 O ATOM 0 H SER A 9 -1.640 -1.101 0.040 1.00 0.00 H new ATOM 0 HA SER A 9 0.500 0.608 0.837 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.660 0.513 3.024 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.717 0.958 1.699 1.00 0.00 H new ATOM 0 HG SER A 9 -2.438 -0.765 3.274 1.00 0.00 H new ATOM 109 N ALA A 10 0.659 -2.569 1.523 1.00 0.00 N ATOM 110 CA ALA A 10 1.562 -3.616 1.960 1.00 0.00 C ATOM 111 C ALA A 10 2.574 -3.917 0.862 1.00 0.00 C ATOM 112 O ALA A 10 3.582 -4.580 1.097 1.00 0.00 O ATOM 113 CB ALA A 10 0.790 -4.870 2.337 1.00 0.00 C ATOM 0 H ALA A 10 -0.180 -2.906 1.051 1.00 0.00 H new ATOM 0 HA ALA A 10 2.096 -3.272 2.846 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.487 -5.642 2.662 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.098 -4.641 3.148 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.230 -5.227 1.472 1.00 0.00 H new ATOM 119 N MET A 11 2.291 -3.436 -0.345 1.00 0.00 N ATOM 120 CA MET A 11 3.211 -3.598 -1.470 1.00 0.00 C ATOM 121 C MET A 11 4.374 -2.671 -1.258 1.00 0.00 C ATOM 122 O MET A 11 5.533 -3.045 -1.387 1.00 0.00 O ATOM 123 CB MET A 11 2.519 -3.309 -2.808 1.00 0.00 C ATOM 124 CG MET A 11 3.399 -3.517 -4.031 1.00 0.00 C ATOM 125 SD MET A 11 2.539 -3.131 -5.571 1.00 0.00 S ATOM 126 CE MET A 11 3.813 -3.543 -6.767 1.00 0.00 C ATOM 0 H MET A 11 1.434 -2.931 -0.571 1.00 0.00 H new ATOM 0 HA MET A 11 3.556 -4.631 -1.513 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.641 -3.949 -2.894 1.00 0.00 H new ATOM 0 HB3 MET A 11 2.163 -2.279 -2.803 1.00 0.00 H new ATOM 0 HG2 MET A 11 4.287 -2.891 -3.947 1.00 0.00 H new ATOM 0 HG3 MET A 11 3.740 -4.552 -4.058 1.00 0.00 H new ATOM 0 HE1 MET A 11 3.439 -3.360 -7.774 1.00 0.00 H new ATOM 0 HE2 MET A 11 4.693 -2.925 -6.588 1.00 0.00 H new ATOM 0 HE3 MET A 11 4.081 -4.595 -6.665 1.00 0.00 H new ATOM 136 N SER A 12 4.046 -1.476 -0.927 1.00 0.00 N ATOM 137 CA SER A 12 5.007 -0.508 -0.529 1.00 0.00 C ATOM 138 C SER A 12 4.656 -0.085 0.888 1.00 0.00 C ATOM 139 O SER A 12 3.866 0.844 1.089 1.00 0.00 O ATOM 140 CB SER A 12 5.016 0.702 -1.466 1.00 0.00 C ATOM 141 OG SER A 12 6.139 1.553 -1.209 1.00 0.00 O ATOM 0 H SER A 12 3.085 -1.134 -0.924 1.00 0.00 H new ATOM 0 HA SER A 12 6.007 -0.938 -0.573 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.044 0.362 -2.501 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.093 1.268 -1.341 1.00 0.00 H new ATOM 0 HG SER A 12 6.119 2.316 -1.824 1.00 0.00 H new ATOM 147 N PRO A 13 5.222 -0.781 1.904 1.00 0.00 N ATOM 148 CA PRO A 13 4.915 -0.526 3.323 1.00 0.00 C ATOM 149 C PRO A 13 5.480 0.799 3.817 1.00 0.00 C ATOM 150 O PRO A 13 5.373 1.142 4.997 1.00 0.00 O ATOM 151 CB PRO A 13 5.553 -1.701 4.055 1.00 0.00 C ATOM 152 CG PRO A 13 6.626 -2.191 3.147 1.00 0.00 C ATOM 153 CD PRO A 13 6.193 -1.884 1.746 1.00 0.00 C ATOM 0 HA PRO A 13 3.841 -0.447 3.493 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.962 -1.391 5.016 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.821 -2.483 4.258 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.574 -1.703 3.373 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.780 -3.262 3.276 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.037 -1.586 1.124 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.737 -2.752 1.270 1.00 0.00 H new ATOM 161 N ILE A 14 6.080 1.531 2.895 1.00 0.00 N ATOM 162 CA ILE A 14 6.596 2.844 3.150 1.00 0.00 C ATOM 163 C ILE A 14 5.431 3.787 3.345 1.00 0.00 C ATOM 164 O ILE A 14 5.473 4.717 4.139 1.00 0.00 O ATOM 165 CB ILE A 14 7.494 3.340 1.984 1.00 0.00 C ATOM 166 CG1 ILE A 14 8.636 2.349 1.718 1.00 0.00 C ATOM 167 CG2 ILE A 14 8.061 4.723 2.285 1.00 0.00 C ATOM 168 CD1 ILE A 14 9.530 2.743 0.561 1.00 0.00 C ATOM 0 H ILE A 14 6.220 1.215 1.935 1.00 0.00 H new ATOM 0 HA ILE A 14 7.215 2.813 4.046 1.00 0.00 H new ATOM 0 HB ILE A 14 6.874 3.407 1.090 1.00 0.00 H new ATOM 0 HG12 ILE A 14 9.243 2.258 2.619 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.212 1.365 1.518 1.00 0.00 H new ATOM 0 HG21 ILE A 14 8.686 5.049 1.454 1.00 0.00 H new ATOM 0 HG22 ILE A 14 7.243 5.430 2.422 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.660 4.681 3.195 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.313 1.995 0.435 1.00 0.00 H new ATOM 0 HD12 ILE A 14 8.937 2.806 -0.352 1.00 0.00 H new ATOM 0 HD13 ILE A 14 9.984 3.712 0.766 1.00 0.00 H new ATOM 180 N CYS A 15 4.391 3.481 2.667 1.00 0.00 N ATOM 181 CA CYS A 15 3.192 4.260 2.706 1.00 0.00 C ATOM 182 C CYS A 15 1.996 3.323 2.892 1.00 0.00 C ATOM 183 O CYS A 15 1.419 2.821 1.922 1.00 0.00 O ATOM 184 CB CYS A 15 3.065 5.077 1.417 1.00 0.00 C ATOM 185 SG CYS A 15 1.794 6.390 1.465 1.00 0.00 S ATOM 0 H CYS A 15 4.338 2.668 2.054 1.00 0.00 H new ATOM 0 HA CYS A 15 3.221 4.958 3.543 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.030 5.533 1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.836 4.399 0.595 1.00 0.00 H new HETATM 190 N NH2 A 16 1.667 3.037 4.127 1.00 0.00 N TER 193 NH2 A 16